!-------------------------------------------NUIGMech1.1-October 2nd 2020---------------------------! !This is high temperature version of NUIGMech1.1 required for Flame speed simulations ! !NUIGMech1.1 Published first in citation #1 below. Please cite all papers below when referencing it. !For methane, ethane and ethylene fuels please cite reference #3 !For methanol and nheptane please cite reference #1 !For propane and propene please cite reference #2 !For C2-C7 alkenes please cite references #4 and #9 !For propyne please cite reference #6 !For isobutene please cite references #5 and #11 !For C1-C7 alkanes and natural gas mixtures please cite reference #7 !For pentene isomer please cite references #8 and #10 !For 2-butene and 2-methyl-2-butene please cite reference #11 ! !1. W. Yingtao, S. Panigrahy, A.B. Sahu, C. Bariki, J. Liang, A. Mohamed, S. Dong, C. Tang, H. Pitsch, Z. Huang, H.J. Curran, Understanding the antagonistic effect of methanol as a component in surrogate fuel models: A case study of methanol/n-heptane mixtures, Combustion and Flame (2021) accepted. !2. A. Ramalingam, S. Panigrahy, Y. Fenard, H. Curran, and K.A. Heufer. A chemical kinetic perspective on the low-temperature oxidation of propane/propene mixtures through experiments and kinetic analyses, Combustion and Flame 223 (2021) 361-375. !3. M. Baigmohammadi, V. Patel, S. Nagaraja, A. Ramalingam, S. Martinez, S. Panigrahy, A. Mohamed, K.P. Somers, U. Burke, K.A. Heufer, A. Pekalski, H.J. Curran, Comprehensive experimental and simulation study of the ignition delay time characteristics of binary blended methane, ethane, and ethylene over a wide range of temperature, pressure, equivalence ratio, and dilution, Energy Fuels 34 (2020) 8808-8823. !4. S.S. Nagaraja, J. Liang, S. Dong, S. Panigrahy, A.B. Sahu, G. Kukkadapu, W.J. Pitz, H.J. Curran, A hierarchical single-pulse shock tube pyrolysis study of C2-C6 1-alkenes, Combustion and Flame 219 (2020) 456-466. !5. N. Lokachari, S. Panigrahy, G. Kukkadapu, G. Kim, T. MacDougall, S. Vasu, W.J. Pitz, H.J. Curran, The influence of isobutene kinetics on the reactivity of di-isobutylene and iso-octane, Combustion and Flame 222 (2020) 186-195. !6. S. Panigrahy, J. Liang, S.S. Nagaraja, Z. Zuo, G. Kim, T. MacDougall, S.S. Vasu, H.J. Curran, A comprehensive experimental and improved kinetic modeling study on the pyrolysis and oxidation of propyne, Proceedings of the Combustion Institute 38 (2021) accepted. !7. A. Abd El-Sabor Mohamed, S. Panigrahy, A.B. Sahu, G. Bourque, H.J. Curran, An experimental and modeling study of the auto-ignition of natural gas blends containing C1-C7 n-alkanes, Proceedings of the Combustion Institute 38 (2021) accepted. !8. S.S. Nagaraja, J. Power, G. Kukkadapu, S. Dong, S.W. Wagnon, W.J. Pitz, H.J. Curran, A single pulse shock tube study of pentene isomer pyrolysis, Proceedings of the Combustion Institute 38 (2021) accepted. !9. S. Dong, K. Zhang, P.K. Senecal, G. Kukkadapu, S.W. Wagnon, S. Barrett, N. Lokachari, S. Panigrahy, W.J. Pitz, H.J. Curran, A comparative reactivity study of 1-alkene fuels from ethylene to 1-heptene, Proceedings of the Combustion Institute 38 (2021) accepted. !10. S. Dong, K. Zhang, E.M. Ninnemann, A. Najjar, G. Kukkadapu, J. Baker, F. Arafin, Z. Wang, W.J. Pitz, S.S. Vasu, S.M. Sarathy, P.K. Senecal, H.J. Curran, A comprehensive experimental and kinetic modeling study of 1- and 2-pentene, Combustion and Flame (2021) accepted. !11. S.S. Nagaraja, G. Kukkadapu, S. Panigrahy, J. Liang, H. Lu, W.J. Pitz, and H.J. Curran, A pyrolysis study of allylic hydrocarbon fuels. International Journal of Chemical Kinetics, 52(12) (2020) 964-978. !-----------------------------------------------------------------------NUIGMech1.1------------------------------------------------------------------! ! !\START_ELEMENTS_LIST ELEMENTS C H N O AR HE END !\END_ELEMENTS_LIST !\START_SPECIES_LIST SPECIES AC3H4COCH3 AC3H5CHO AC3H5OCH2 AC4H7OOH AC5H10 AC5H10OH AC5H11 AC5H11O AC5H9-A1 AC5H9-A2 AC5H9-C AC5H9-D AC5H9O-A2 AC5H9O-C AR B12DE3M B13DE2M B13DE2M-3 B13DE2MJ B2E2M1OJ B2E3M1OJ BC5H10 BC5H10OH BC5H11 BC5H11O BC5H9-C BUTA123TRIENE C C#CCVCCJ C(OH)CY(COC) C10H10 C10H9 C14H10 C14H11 C14H11O-1O2H C14H12 C14H12O C14H12O2H-1O2 C14H12OOH C14H13 C14H13O C14H13OO C14H13OOH C14H14 C16H10 C2 C2H C2H2 C2H2OH C2H3 C2H3CHO C2H3CHOHCH2 C2H3CHOHCH2O C2H3CO C2H3COCH2OH C2H3COCH3 C2H3COOCH2 C2H3O1-2 C2H3OH C2H3OO C2H3OOH C2H4 C2H4COCH2OH C2H4O1-2 C2H4O2H C2H4OCHO C2H5 C2H5CHCO C2H5CHO C2H5CHOHCO C2H5CO C2H5CO3 C2H5CO3H C2H5COC2H5 C2H5COCH2 C2H5COCH3 C2H5COOH C2H5NO C2H5NO2 C2H5O C2H5O2 C2H5O2H C2H5OH C2H6 C2HCHO C2O C3H2 C3H2(S) C3H2C C3H3 C3H3CH2O C3H3CHO C3H3O C3H4-A C3H4CH2OH-1O C3H4CH2OH-3O C3H4OH1KT2-3 C3H4OHOOH1-3-2 C3H4-P C3H5-A C3H5O C3H5OH C3H5-S C3H5-T C3H6 IC3H7O2 IC3H7O2H NC3H7O2 NC3H7O2H C3H6CHO-1 C3H6CHO-2 C3H6CHO-3 C3H6OH1-1 C3H6OH1-2 C3H6OH1-3 C3H6OH2-1 C3H8 C4H10 C4H2 C4H3-I C4H3-N C4H4 C4H4O C4H5-1 C4H51,3OH2 C4H5-2 C4H5-2C2H C4H5-3 C4H5-4 C4H5-I C4H5-N C4H5OH-13 C4H6 C4H6-1 C4H612 C4H61OOH3-4 C4H6-2 C4H63,1-1OH C4H63,1-2OH C4H63,1-3OH C4H64,2-1OH C4H6CHO-2,4O C4H6CHO-3,1 C4H6CHO-3,2 C4H6CHO-4,3 C4H6CHO-4,3O C4H71-1 C4H71-1OH C4H71-2 C4H71-2OH C4H71-3 C4H71-3,4OOH C4H71-3O2 C4H71-3OH C4H71-4 C4H71-4OH C4H71-O C4H72-1O2 C4H72-1OH C4H72-2 C4H72-2CHO C4H72-2O2 C4H72-2OH C4H7CHO-2 C4H7CHO-3 C4H7CHO-4 C4H7CO1-4 C4H7O1-4 C4H7O2-1 C4H8-1 C4H8-2 C4H8CHO4-2 C4Y1-3OR C5D2Y1-1R C5H10-1 C5H10-2 C5H10OH11 C5H10OH12 C5H10OH13 C5H10OH14 C5H10OH15 C5H10OH21 C5H10OH22 C5H10OH23 C5H10OH25 C5H10OH32 C5H11-1 C5H11-2 C5H11-3 C5H11O-1 C5H11O-2 C5H11O-3 C5H3O C5H4CH3 C5H4O C5H4OH C5H5 C5H5CH2 C5H5CH2-1 C5H5CH2-2 C5H5CH3 C5H5CH3-1 C5H5CH3-2 C5H5O C5H5OH C5H6 C5H6-L C5H7 C5H7-13-2 C5H7-13-3 C5H7-14-1 C5H7-14-1O2 C5H8-1 C5H81-2 C5H81-3 C5H81-3,4OOH C5H81-3,5OOH C5H81O-3-4OOH C5H81O-3-5OOH C5H81OOH4-3 C5H8-2 C5H82-1,4OOH C5H82-3 C5H82-4,5OOH C5H82KET45 C5H82O-4-1OOH C5H82O-4-5OOH C5H82OOH1-4 C5H8D14 C5H91-1 C5H91-2 C5H91-3 C5H91-4 C5H91-4O C5H91-5 C5H92-2 C5H92-3 C5H92-4 C5H92-4,5OOH C5H92-5 C5H92-5O C5H9O1-3 C5H9O2-1 C5H9O2-4 C5H9OH1-1 C5H9OH1-2 C5H9OH1-2,4 C5H9OH1-2,4O C5H9OH1-3 C5H9OH1-4 C5H9OH1-4,3 C5H9OH1-4,3O C5H9OH2-1 C5H9OH2-1,3 C5H9OH2-1,3O C5H9OH2-2 C5H9OH2-3 C5H9OH3-1 C5H9OH3-2 C6D2Y1 C6D2Y1-1R C6H101-5 C6H10D13 C6H10D14 C6H10D24 C6H111-1 C6H111-2 C6H111-3 C6H111-4 C6H111-5 C6H111-6 C6H11-1D3O C6H11-1D4O C6H11-1D5O C6H11-1D6O C6H111O2-1 C6H111O2-2 C6H112-4 C6H112-5 C6H112-6 C6H11-2D1O C6H11-2D4O C6H11-2D5O C6H11-2D6O C6H113-1 C6H11-3D1O C6H11-3D2O C6H11OH1-1 C6H11OH1-2 C6H11OH2-1 C6H12-1 C6H12-2 C6H12-3 C6H12OH-1J2 C6H12OH-2J1 C6H12OH-2J3 C6H12OH-3J2 C6H12OH-3J4 C6H13-1 C6H13-2 C6H13-3 C6H13O-1 C6H13O-2 C6H13O-3 C6H2 C6H3 C6H4CH3 C6H4OH C6H5 C6H5C2H C6H5C2H3 C6H5C2H5 C6H5CCH2 C6H5CH2 C6H5CH2CH2 C6H5CH2O C6H5CH2OH C6H5CH3 C6H5CHCH C6H5CHCH3 C6H5CHO C6H5CHOH C6H5CO C6H5O C6H5OH C6H6 C6H8 C6H7-2 C6H9-A C6Y2 C6Y2-1J C6Y3-1J C6Y3-6J C7H121-3 C7H121-4 C7H121-5 C7H121-6 C7H131-1 C7H131-1O2 C7H131-2 C7H131-2O2 C7H131-3 C7H131-4 C7H131-5 C7H131-6 C7H131-7 C7H13-1D3O C7H132-4 C7H132-5 C7H132-6 C7H132-7 C7H13-2D1O C7H13-2D4O C7H133-1 C7H133-5 C7H133-6 C7H133-7 C7H13-3D5O C7H13OH1-1 C7H13OH1-2 C7H13OH2-1 C7H14-1 C7H14-2 C7H14-3 C7H14OH-1J2 C7H14OH-2J1 C7H14OH-2J3 C7H14OH-3J2 C7H14OH-3J4 C7H14OH-4J3 C7H15-1 C7H15-1O C7H15-2 C7H15-2O C7H15-3 C7H15-3O C7H15-4 C7H15-4O C7H5 C7H6 C8H16-3 C9H6O C9H7 C-C2H3N CC3H4 CC3H6 CC5H10 CC5H10OH CC5H11 CC5H11O CC5H9-A CC5H9-AO CC5H9-B CC5H9-C CC5H9-D CC5H9O-B C-C6H4 CCYCCJO CH CH2 CH2(OH)OCH2 CH2(S) CH2CCH2OH CH2CCHCH2CHCH2 CH2CCO CH2CH2CH2COCH3 CH2CH2CHO CH2CH2COC2H5 CH2CH2COCH3 CH2CH2NH2 CH2CH2NO2 CH2CH2OCH2CH2CHO CH2CHCHCHCCH CH2CHCHCHO CH2CHCHOH CH2CHN CH2CHN(S) CH2CHNH CH2CHNH2 CH2CHNO CH2CHO CH2CHOCH2 CH2CHOCHO CH2CHOCO CH2CN CH2CNH CH2CNH2 CH2CO CH2CO2 CH2COCH2 CH2COHCH2O CH2COHCHO CH2COHCO CH2COOH CH2CYC3H3CH3 CH2CYC3H4CH3 CH2NCH2 CH2NH CH2NH2 CH2NO CH2NO2 CH2O CH2O2H CH2OCH2CHO CH2OCH2O2H CH2OCHO CH2OH CH3 CH3C(OH)CH CH3CCHO CH3CCO CH3CH2CHCOCH3 CH3CH2NH CH3CH2NH2 CH3CH2ONO CH3CH2ONO2 CH3CHCH2COCH3 CH3CHCHO CH3CHCO CH3CHCOC2H5 CH3CHCOCH3 CH3CHN CH3CHNH CH3CHNH2 CH3CHNO CH3CHNO2 CH3CHO CH3CN CH3CNH CH3CO CH3CO2 CH3CO3 CH3CO3H CH3COCH CH3COCH2 CH3COCH2O CH3COCH2OCH2CH2 CH3COCH3 CH3COCHO CH3COCHOH CH3COCOHCH2 CH3COCOHCH3 CH3COH CH3COHCO CH3COOH CH3CYC3H3CH3 CH3CYC3H3CH3-3 CH3NCH CH3NCH2 CH3NCH3 CH3NH CH3NH2 CH3NHCH2 CH3NHCH3 CH3NO CH3NO2 CH3O CH3O2 CH3O2H CH3OCH2 CH3OCH2O CH3OCH2O2 CH3OCH2O2H CH3OCH2OH CH3OCH3 CH3OCHCH2 CH3OCHO CH3OCO CH3OH CH3ONO CH3ONO2 CH4 CHCCH2CH2CHCH2 CHCHNH2 CHCHNO CHCHO CHCNH CHCNH2 CHOCHO CHOCOHCH3 CHOIC3H6O CHV CJCYCCO CJVCCVCCVO CJVCCVO CN CO CO2 CVCC(OJ)CVC CVCCJCCCVC CVCCJCCVCC CVCCJCVC CVCCJCVCC CVCCJCVCCC CVCCJCVCOH CVCCOJCCCVC CVCCOJCCVCC CVCCOJCVCC CVCCOJCVCCC CVCCVCCJC CVCCVCCJCC CVCCVCCJVO CVCCVCCOH CVCCVCCOJ CVCCVCCOJC CVCCVCCOJCC CVCCVCCVO CYC3H3-1C2H5 CYC3H3-3C2H5 CYC3H4C2H5-1 CYC3H4C2H5-2 CYC3H4CHCH3 CYC3H5CHCH2 CYC3H5CHCH3 CYC4H6-2-CH3 CYC4H6-3-CH3 CYC5H9 CYC6H7 CYHEXDN13 CYHEXDN14 CYHEXEN-4J CYPENTN-4M3J CYPENTN-4M4J CYPENTN-4MJ CYPENTN-4MTHNE DC5H10O DC5H11 DC5H11O DC5H9O-A DC5H9O-B DC5H9O-C ET12IC4-1OOH FLUORENE FULVENE H H15DE25DM H15DE25DM-A H15DE25DM-AO H15DE25DM-S H15DE25DM-SO H15DE2M-T H2 H2C4O H2CC H2CCC(S) H2CN !H2COCO# H2NCHO H2NCO H2NN H2NO H2O H2O2 HE HCCO HCCOH HCN HCNH HCNO HCO HCOH HNC HNCN HNCNH HNCO HNO HNO2 HNO3 HNOH HO2 HO2CH2CHO HO2CH2CO HO2CH2OCHO HO2CHO HOC6H4CH2 HOC6H4CH2O HOC6H4CH3 HOC6H4CHO HOC6H4CO HOCH2CHO HOCH2CO HOCH2O HOCH2O2 HOCH2O2H HOCH2OCO HOCHCHO HOCHO HOCN HOCO HOCVCCJVO HOCVCCVO HON HONO HONO2 I2C8D3 I3C6 I3C6-1 I3C6-1O I3C6-2 I3C6-2O I3C6-3 I3C6-3O I3C6-4 I3C6-4O I3C6D1 I3C6D13 I3C6D1-3 I3C6D13-5 I3C6D13-6 I3C6D1-3O I3C6D1-4 I3C6D1-4O I3C6D15 I3C6D1-5 I3C6D15-3 I3C6D15-4 I3C6D1-5O I3C6D1-6 I3C6D1-6O I3C6D2 I3C6D25 I3C6D2-5 I3C6D2-5O I3C6D2-6 I3C6D2-6O I3C6D3 I3C6D3-1 I3C6D3-1O I3C6D3-2 I3C6D3-2O I3C6OH1-2J I3C6OH2-1J I3C6OH2-3J I3C6OH3-2J I3C6OH3-4J I3C6OH4-3J I3C7D1 I3C7D1-3 I3C7D1-3O I3C8D1 I4C8D2 IC3H4CHO-A IC3H5CHO IC3H5CO IC3H5COCH2 IC3H5COCH3 IC3H5OH IC3H5OOCH2 IC3H6CHO IC3H6CO IC3H6OHCHO IC3H7 IC3H7CHO IC3H7CO IC3H7COCH2 IC3H7O IC3H7OH IC4H10 IC4H6OH IC4H7 IC4H7CHO IC4H7CHO-A IC4H7CO IC4H7-I1 IC4H7O IC4H7O-1 IC4H7OH IC4H8 IC4H8OH IC4H8OH-IT IC4H8OH-TI IC4H9 IC4H9CO IC4H9O IC5D1T3 IC5D1T3-1J IC5D1T3-1V IC5D1T3-4J IC5H12 IC5T1 IC5T1-3 IC5T1-4 IC5Y3 IC5Y3-1J IC5Y3-2J IC6 IC6-1 IC6-1O IC6-2 IC6-2O IC6-3 IC6-3O IC6-4 IC6-4O IC6-5 IC6-5O IC6D1 IC6D1-1A IC6D1-1AO IC6D13 IC6D1-3 IC6D13-1AR IC6D13-5R IC6D1-3O IC6D14 IC6D1-4 IC6D14-1 IC6D1-5 IC6D2 IC6D24 IC6D2-5 IC6D3 IC6D3-1 IC6D3-2 IC6D3-2O IC6D4 IC6D4-1 IC6D4-2 IC6D4-3 IC6D4-3O IC6OH1-2J IC6OH2-1J IC6OH2-3J IC6OH3-2J IC6OH3-4J IC6OH4-3J IC6OH4-5J IC6OH5-4J IND IQC3H5OHPJC L-C6H4 MCP N N2 N2H2 N2H3 N2H4 N2O NAPH NAPH- NAPHO NAPHV NC3H7 NC3H7CHO NC3H7CO NC3H7COCH2 NC3H7COCH3 NC3H7O NC3H7OH NC52ONE-3 NC52ONE-4 NC53ONE-1 NC5D124 NC5D124-5R NC5H10CHO-1 NC5H10CHO-2 NC5H10CHO-3 NC5H10CHO-4 NC5H10CHO-5 NC5H11CHO NC5H11CO NC5H11OH NC5H12 NC6H14 NC7H16 NCCN NCN NCNO NCNOH NCO NEC6 NEC6-1 NEC6-1O NEC6-3 NEC6-3O NEC6-4 NEC6-4O NEC6D3 NEC6D3-1 NEC6OH3-4J NEC6OH4-3J NEOC5H11 NEOC5H11O NEOC5H12 NEOC5KEJOL NEOC5KETOX NH NH2 NH2OH NH3 NNH NO NO2 NO3 O O2 O2C2H4OH O2CCHOOJ O2CH2CHO O2CH2OCH2O2H O2CHO OC4H5O OC4H6O OC5H7O OC6H4CH2 OC6H4CH3 OC6H4OH OCH2CHO OCH2O2H OCH2OCHO OCH3C6H4O OCHCH2CH2O OCHO OH OHV O-OC6H5OJ OVCC(VC)COJ OVCCCJVO OVCCCVO OVCCVCCVO P13DE1J PC2H4OH PC3H4OH-1 PC3H4OH-2 PC4H8CHO-1 PC4H8CHO-2 PC4H8CHO-3 PC4H8CHO-4 PC4H8OH-1 PC4H8OH-2 PC4H8OH-3 PC4H8OH-4 PC4H9 PC4H9CHO PC4H9CO PC4H9O P-C6H3O2 QC3H5OHPO2 SC2H2OH SC2H4OH SC3H4OH SC3H5CHO SC3H5CO SC3H5OCH2-1 SC3H5OH SC4H7OH-I SC4H7OH-IP SC4H7O-I SC4H7OOH-I SC4H8CHO-1 SC4H8CHO-2 SC4H8CHO-3 SC4H8OH-1 SC4H8OH-2 SC4H8OH-3 SC4H9 SC4H9CHO SC4H9CO SC4H9O TC3H6CHO TC3H6OCHO TC3H6OH TC4H8CHO TC4H9 TC4H9CHO TC4H9CO TC4H9O XC6 XC6-1 XC6-1O XC6-2 XC6-2O XC6D1 XC6D1-1A XC6D1-1AO XC6D13 XC6D1-3 XC6D13-1AR XC6D1-3O XC6D1-4 XC6D2 XC6OH1-2J XC6OH2-1J XC6OH2-3J END !\END_SPECIES_LIST !\START_KINETICS_INPUT REACTIONS !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: H2_O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: H2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ H2+M<=>H+H+M +4.57700000E+019 -1.40000000E+000 +1.04400000E+005 !\Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HE / +0.8300 / CO / +1.9000 / CH4 / +2.0000 / H2 / +2.5000 / C2H6 / +3.0000 / CO2 / +3.8000 / H2O / +12.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ O+H2<=>OH+H +3.80000000E+012 +0.00000000E+000 +7.94800000E+003 !\Author: SP !\Ref: BAULCH, D. L.; BOWMAN, C. T.; COBOS, J PHYS CHEM REF DATA 2005, 34, 757-1397. !\Comment: WARNING DUP O+H2<=>OH+H +8.80000000E+014 +0.00000000E+000 +1.91750000E+004 !\Author: SP !\Ref: BAULCH, D. L.; BOWMAN, C. T.; COBOS, J PHYS CHEM REF DATA 2005, 34, 757-1397. !\Comment: WARNING DUP H2+OH<=>H+H2O +2.20000000E+008 +1.51000000E+000 +3.43000000E+003 !\Author: UB !\Ref: J.V.MICHAEL SUTHERLAND, J.PHYS.CHEM. 92(1988) 3853 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: TERMOLECULARREACTIONH+O2+R<=>RH+O2!!AUTHOR !___________________________________________________________________________________________________________ H+O2+H=H2+O2 +8.80000000E+022 -1.83500000E+000 +8.00000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H+O2+H=OH+OH +4.00000000E+022 -1.83500000E+000 +8.00000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H+O2+O=OH+O2 +7.35000000E+022 -1.83500000E+000 +8.00000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H+O2+OH=H2O+O2 +2.56000000E+022 -1.83500000E+000 +8.00000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: H2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: O2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ O+O+M<=>O2+M +6.16500000E+015 -5.00000000E-001 +0.00000000E+000 !\Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HE / +0.8300 / AR / +0.8300 / CO / +1.9000 / CH4 / +2.0000 / H2 / +2.5000 / C2H6 / +3.0000 / CO2 / +3.8000 / H2O / +12.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ O2+H<=>O+OH +1.04000000E+014 +0.00000000E+000 +1.52860000E+004 !\Author: AK !\Ref: HONG ET AL. PROC. OF THE COMB. INST. 33(2011) 309?16 !\Comment: 2 PARAMETER FIT !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: O2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: H2O !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ H+OH(+M)<=>H2O(+M) +2.50000000E+013 +2.34000000E-001 -1.14000000E+002 !\Author: ABS_TEST SP !\Ref: SELLEVAG, S. R.;J. PHYS. CHEM. A 2008, 112, 50855095 ! !\Comment: WARNING LOW / +4.53000000E+021 -1.81000000E+000 +4.92000000E+002 / TROE / +7.30000000E-001 +1.00000000E-030 +1.00000000E+030 +1.00000000E+030 / AR / +0.4000 / HE / +0.5700 / N2 / +1.0000 / O2 / +1.0000 / H2 / +1.5000 / H2O / +13.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ OH+OH<=>H2O+O +2.88000000E+006 +1.79000000E+000 -1.75000000E+003 !\Author: WARNING !\Ref: G. ALTINAY, J. PHYS. CHEM. A, 118(2014), PP. 38-54 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ O+H+M<=>OH+M +4.71400000E+018 -1.00000000E+000 +0.00000000E+000 !\Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HE / +0.7500 / AR / +0.7500 / CO / +1.5000 / CO2 / +2.0000 / CH4 / +2.0000 / H2 / +2.5000 / C2H6 / +3.0000 / H2O / +12.0000 / !=========================================================================================================== !\SUBSPECIES: OHV !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ H+O+M<=>OHV+M +4.43000000E+014 +0.00000000E+000 +1.00000000E+004 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING !!AR / +0.7500 / HE / +0.7500 / CO / +1.5000 / CH4 / +2.0000 / CO2 / +2.0000 / H2 / +2.5000 / C2H6 / +3.0000 / H2O / +12.0000 / ! Author : ABS !\needs to be checked AR / +0.4000 / O2 / +0.8000 / H2 / +2.0000 / H2O / +12.0000 / CH4 / +2.0000 / CO2 / +2.0000 / ! Author : ABS !\needs to be checked !___________________________________________________________________________________________________________ !\REACTIONCLASS: THIRD_BODY_DEACTIVATION !___________________________________________________________________________________________________________ OHV+H2O<=>OH+H2O +5.92000000E+012 +5.00000000E-001 -8.60000000E+002 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+H2<=>OH+H2 +2.95000000E+012 +5.00000000E-001 -4.44000000E+002 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+N2<=>OH+N2 +2.10000000E+012 +5.00000000E-001 -4.82000000E+002 !\Author: ABS !\Ref: WARNING !\Comment: WARNING OHV+OH<=>OH+OH +1.50000000E+012 +5.00000000E-001 -0.00000000E+000 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+H<=>OH+H +1.50000000E+012 +5.00000000E-001 -0.00000000E+000 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+AR<=>OH+AR +2.17000000E+010 +5.00000000E-001 +2.06000000E+003 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV<=>OH +1.40000000E+006 +0.00000000E+000 +0.00000000E+000 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+O2<=>OH+O2 +2.10000000E+012 +5.00000000E-001 -4.82000000E+002 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+CO2<=>OH+CO2 +2.75000000E+012 +5.00000000E-001 -9.68000000E+002 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+CO<=>OH+CO +3.23000000E+012 +5.00000000E-001 -7.87000000E+002 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+CH4<=>OH+CH4 +3.36000000E+012 +5.00000000E-001 -6.35000000E+002 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING OHV+O<=>OH+O +1.50000000E+012 +5.00000000E-001 -0.00000000E+000 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: OHV !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: H2O !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: H2O2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ H2O2(+M)<=>OH+OH(+M) +2.00000000E+012 +9.00000000E-001 +4.87490000E+004 !\Author: UB !\Ref: TROE, COMBUST. FLAME, 158 !\Comment: RATE CONSTANT IS FOR N2, LOW / +2.35301810E+024 -2.29293580E+000 +4.87434050E+004 / TROE / +4.30000000E-001 +1.00000000E-030 +1.00000000E+030 / HE / +0.4400 / O2 / +0.7900 / CO2 / +1.0600 / N2 / +1.5000 / CO / +2.8000 / H2 / +3.7000 / H2O / +5.1000 / H2O2 / +5.2000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ H2O2+H<=>H2O+OH +2.41000000E+013 +0.00000000E+000 +3.97000000E+003 !\Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING H2O2+H=HO2+H2 +5.02000000E+006 +2.07000000E+000 +4.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H2O2+O<=>OH+HO2 +9.55000000E+006 +2.00000000E+000 +3.97000000E+003 !\Author: AK !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING H2O2+OH<=>H2O+HO2 +1.74000000E+012 +0.00000000E+000 +3.18000000E+002 !\Author: AK !\Ref: HONG ET AL. J. PHYS. CHEM. A 114(2010) 5718-5727 !\Comment: WARNING DUP H2O2+OH<=>H2O+HO2 +7.59000000E+013 +0.00000000E+000 +7.26900000E+003 !\Author: AK !\Ref: HONG ET AL. J. PHYS. CHEM. A 114(2010) 5718-5727 !\Comment: WARNING DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ HO2+H=H2+O2 +2.80000000E+006 +2.09000000E+000 -1.45100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING HO2+H<=>OH+OH +7.07900000E+013 +0.00000000E+000 +2.95000000E+002 !\Author: AK !\Ref: MUELLER ET AL., INT. J. CHEM. KINET. 31(10)(1999) 705724. !\Comment: WARNING HO2+O<=>OH+O2 +3.25000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: AK !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING OH+HO2<=>H2O+O2 +1.93000000E+020 -2.49000000E+000 +5.84240000E+002 !\Author: UB !\Ref: M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555 !\Comment: WARNING DUP OH+HO2<=>H2O+O2 +1.21000000E+009 +1.24000000E+000 -1.30758000E+003 !\Author: UB !\Ref: M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555 !\Comment: WARNING DUP HO2+HO2<=>H2O2+O2 +1.21400000E+010 +4.22000000E-001 -1.48052000E+003 !\Author: UB !\Ref: M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555 !\Comment: WARNING DUP HO2+HO2<=>H2O2+O2 +1.68800000E+016 -6.81000000E-001 +1.29316600E+004 !\Author: UB !\Ref: M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555 !\Comment: WARNING DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ H+O2(+M)=HO2(+M) +4.66000000E+012 +4.40000000E-001 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.22500000E+019 -1.20000000E+000 +0.00000000E+000 / !LOW / +1.33500000E+019 -1.20000000E+000 +0.00000000E+000 / TROE / +5.00000000E-001 +1.00000000E+000 +1.00000000E+010 / HE / +0.5200 / AR / +0.650 / O2 / +0.9000 / H2 / +1.3500 / CH4 / +2.0000 / CO2 / +3.2500 / H2O / +16.6000 / C2H6 / +3.0000 / CO / 3.0/ !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: H2O2 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: H2_O2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: C1 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CO !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ CO+O(+M)<=>CO2(+M) +1.36200000E+010 +0.00000000E+000 +2.38400000E+003 !\Author: ?? !\Ref: MEULLER 99 * 0.76 !\Comment: WARNING LOW / +1.17300000E+024 -2.79000000E+000 +4.19100000E+003 / HE / +0.7000 / AR / +0.7000 / CO / +1.7500 / H2 / +2.0000 / CO2 / +3.6000 / H2O / +12.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ CO+OH<=>CO2+H +2.30000000E+007 +1.35000000E+000 +9.74000000E+002 !\Author: UB !\Ref: J.P. SENOSIAIN, S.J. KLIPPENSTEIN, J.A. MILLER, PROC. COMBUST. INST. 30(2005) 945-953. !\Comment: WARNING PLOG / +1.31500000E-002 +2.10000000E+005 +1.90000000E+000 -1.06400000E+003 / PLOG / +1.31500000E-001 +2.50000000E+005 +1.88000000E+000 -1.04300000E+003 / PLOG / +1.31500000E+000 +8.70000000E+005 +1.73000000E+000 -6.85000000E+002 / PLOG / +1.31580000E+001 +6.80000000E+006 +1.48000000E+000 +4.80000000E+001 / PLOG / +1.31580000E+002 +2.30000000E+007 +1.35000000E+000 +9.74000000E+002 / CO+OH<=>HOCO +1.10000000E+020 -2.78000000E+000 +2.05600000E+003 !\Author: UB !\Ref: J.P. SENOSIAIN, S.J. KLIPPENSTEIN, J.A. MILLER, PROC. COMBUST. INST. 30(2005) 945-953. !\Comment: WARNING PLOG / +1.31580000E-002 +1.70000000E+015 -2.68000000E+000 +8.59000000E+002 / PLOG / +1.31580000E-001 +5.90000000E+018 -3.35000000E+000 +8.87000000E+002 / PLOG / +1.31580000E+000 +2.60000000E+020 -3.50000000E+000 +1.30900000E+003 / PLOG / +1.31580000E+001 +7.10000000E+020 -3.32000000E+000 +1.76300000E+003 / PLOG / +1.31580000E+002 +1.10000000E+020 -2.78000000E+000 +2.05600000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHO2 !___________________________________________________________________________________________________________ !CO+HO2<=>CO2+OH +8.55000000E+003 +2.52000000E+000 +1.55600000E+004 !\Author: UB !\Ref: S.J.KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING CO+HO2=CO2+OH 8.350E+03 2.550 1.656E+04 !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ CO+O2<=>CO2+O +1.11900000E+012 +0.00000000E+000 +4.77000000E+004 !\Author: ?? !\Ref: 86TSA / HAM * 0.44 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: CO2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ H+CO2<=>OCHO +7.50000000E+013 +0.00000000E+000 +2.90000000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CO2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: HOCO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ HOCO<=>CO2+H +1.89700000E+038 -8.04700000E+000 +3.42400000E+004 !\Author: ?? !\Ref: JOHN R. BARKER CALCULATION 7 / 3 / 2013 !\Comment: WARNING PLOG / +1.00000000E-003 +4.75800000E+018 -3.81700000E+000 +1.76760000E+004 / PLOG / +3.00000000E-003 +2.22500000E+020 -4.14900000E+000 +1.90370000E+004 / PLOG / +9.90000000E-003 +7.56400000E+021 -4.43400000E+000 +2.03250000E+004 / PLOG / +2.96000000E-002 +9.10700000E+024 -5.18900000E+000 +2.24190000E+004 / PLOG / +9.87000000E-002 +3.14400000E+029 -6.37600000E+000 +2.52330000E+004 / PLOG / +2.96100000E-001 +1.15000000E+032 -7.03700000E+000 +2.66620000E+004 / PLOG / +9.86900000E-001 +1.06900000E+036 -8.10700000E+000 +2.90640000E+004 / PLOG / +2.96070000E+000 +2.43800000E+036 -8.15300000E+000 +2.93360000E+004 / PLOG / +9.86900000E+000 +6.66300000E+035 -7.91900000E+000 +2.92170000E+004 / PLOG / +2.96070000E+001 +1.72300000E+038 -8.50600000E+000 +3.12730000E+004 / PLOG / +9.86900000E+001 +3.00700000E+041 -9.29000000E+000 +3.39660000E+004 / PLOG / +2.96070000E+002 +6.76700000E+036 -7.83200000E+000 +3.16130000E+004 / PLOG / +9.86900000E+002 +1.89700000E+038 -8.04700000E+000 +3.42400000E+004 / CO+H2O2<=>HOCO+OH +3.60000000E+004 +2.50000000E+000 +2.86600000E+004 !\Author: SP !\Ref: P GLARBORG P MARSHALL CPL 475(2009) 40-43 !\Comment: WARNING ! HOCO+H<=>CO2+H2 +3.10000000E+017 -1.34750000E+000 +5.55000000E+002 !\Author: SP !\Ref: H.G. YU, J.S. FRANCISCO, J. CHEM. PHYS. 128(2008) 244315 !\Comment: WARNING HOCO+H<=>CO+H2O +6.00000000E+015 -5.25000000E-001 +2.12500000E+003 !\Author: SP !\Ref: H.G. YU, J.S. FRANCISCO, J. CHEM. PHYS. 128(2008) 244315 !\Comment: WARNING HOCO+O<=>CO2+OH +8.67000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: H.G. YU, J.T. MUCKERMAN, J.S. FRANCISCO, J. CHEM. PHYS. 127(2007) 094302. !\Comment: WARNING HOCO+OH<=>CO2+H2O +4.56000000E+012 +0.00000000E+000 -8.90000000E+001 !\Author: SP !\Ref: YU ET AL., JPCA, 2005, 109(23) !\Comment: WARNING DUP HOCO+OH<=>CO2+H2O +9.54000000E+006 +2.00000000E+000 -8.90000000E+001 !\Author: SP !\Ref: YU ET AL., JPCA, 2005, 109(23) !\Comment: WARNING DUP HOCO+HO2<=>CO2+H2O2 +3.93000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: YU ET AL., JCP, 2008, 129(21) !\Comment: WARNING HOCO+O2<=>CO2+HO2 +4.00000000E+009 +1.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: YU ET AL., JPCA, 2005, 109(23) !\Comment: WARNING HOCO+CH3<=>CO2+CH4 +1.36000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: YU AND FRANCISCO, JPCA, 2009, 113(16) !\Comment: WARNING HOCO+CH3<=>CH2CO+H2O +2.13000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: YU AND FRANCISCO, JPCA, 2009, 113(16) !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HOCO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH4 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3+H(+M)<=>CH4(+M) +6.47000000E+013 +1.85000000E-001 -5.40000000E+001 !\Author: UB !\Ref: J.TROE, V.G. USHAKOV, J. CHEM. PHYS. 136(2012) 214309 !\Comment: WARNING LOW / +8.54000000E+032 -4.69000000E+000 +2.20000000E+003 / TROE / +5.16194000E-001 +3.63784820E+003 +1.00000000E+000 +1.00000000E+030 / !HE / +0.7000 / N2 / +1.4000 / CO / +1.5000 / CH4 / +2.0000 / CO2 / +2.0000 / H2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / H2/4/ H2O/12.0/ CO/2.30/ CO2/4.0/ AR/1.0/ CH4/5.0/ C2H6/4.0/ N2/1.50/ HE/3.0/ CH3OH/6.0/ O2/1.5/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH4+H<=>CH3+H2 +4.08000000E+003 +3.16000000E+000 +8.75600000E+003 !\Author: UB !\Ref: J.W.SUTHERLAND, M.-C.SU, J.V.MICHAEL, INT.J.CHEM.KINET. 33(2001) 669-684 !\Comment: WARNING CH4+O<=>CH3+OH +4.90000000E+006 +2.20000000E+000 +7.59100000E+003 !\Author: UB !REF !\Ref: WARNING !\Comment: WARNING CH4+OH<=>CH3+H2O +5.65476000E+006 +1.93695000E+000 +2.65626980E+003 !\Author: UB !\Ref: ULTAN LEAST SQUARES FIT TO AVAILABLE EXPERIMENT 27-6-2018 !\Comment: WARNING CH4+HO2<=>CH3+H2O2 +1.12000000E+001 +3.74000000E+000 +2.10090000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: 1.695E+001 IN ARAMCOMECH1.3(WITH AX1.5) CH4+O2CHO<=>CH3+HO2CHO +3.22000000E+003 +3.13000000E+000 +1.52000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 ! !\Comment: WARNING CH4+CH3O2<=>CH3+CH3O2H +9.60000000E-001 +3.77000000E+000 +1.78100000E+004 !\Author: WARNING !\Ref: NEW FIT FROM HJC !\Comment: WARNING CH3+HO2<=>CH4+O2 1.819E+03 2.830 -3.730E+03!!\Author: WARNING !\Ref: zhu and lin et al. !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONCH2 !___________________________________________________________________________________________________________ CH4+CH2<=>CH3+CH3 +2.46000000E+006 +2.00000000E+000 +8.27000000E+003 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: CH2(S) !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: THIRD_BODY_DEACTIVATION !___________________________________________________________________________________________________________ CH2(S)+N2<=>CH2+N2 +1.26000000E+013 +0.00000000E+000 +4.30000000E+002 !\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING CH2(S)+AR<=>CH2+AR +6.62000000E+012 +0.00000000E+000 +4.54000000E+002 !\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING CH2(S)+H2O<=>CH2+H2O +5.48000000E+013 +0.00000000E+000 -4.30000000E+002 !\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING CH2(S)+CO<=>CH2+CO +1.26000000E+013 +0.00000000E+000 +4.30000000E+002 !\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING CH2(S)+CO2<=>CH2+CO2 +5.48000000E+013 +0.00000000E+000 -4.30000000E+002 !\Author: UB !\Ref: F.HAYES, W.D.LAWRENCE, W.S.STAKER, K.D.KING, J. PHYS. CHEM. 100(1996) 11314-11318 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ CH2(S)+O2=>H+OH+CO +1.20140000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: P.-F. LEE, H. MATSUI, W.-Y. CHEN, C.-S. WANG, J. PHYS. CHEM. A, 116(2012) 9245-9254 !\Comment: WARNING CH2(S)+O2<=>CO+H2O +5.14880000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: P.-F. LEE, H. MATSUI, W.-Y. CHEN, C.-S. WANG, J. PHYS. CHEM. A, 116(2012) 9245-9254 !\Comment: WARNING CH2(S)+O<=>CO+H2 +1.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH2(S)+O<=>HCO+H +1.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH2(S)+H2<=>CH3+H +7.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH2(S)+H<=>CH+H2 +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH2(S)+OH<=>CH2O+H +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH2(S)+CO2<=>CH2O+CO +1.40000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING C2H2+CH2(S)<=>C2H2+CH2 +4.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: W. HACH ET AL. BER. BUNSENGES. PHYS. CHEM. 93, 165(1989) !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH2(S) !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ H+CH2(+M)<=>CH3(+M) +6.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GRI3.0 !\Comment: WARNING LOW / +1.04000000E+026 -2.76000000E+000 +1.60000000E+003 / TROE / +5.62000000E-001 +9.10000000E+001 +5.83600000E+003 +8.55200000E+003 / AR / +0.7000 / CO / +1.5000 / H2 / +2.0000 / CO2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / CH+H2(+M)<=>CH3(+M) +1.97000000E+012 +4.30000000E-001 -3.70000000E+002 !\Author: UB !\Ref: GRI3.0 !\Comment: WARNING LOW / +4.82000000E+025 -2.80000000E+000 +5.90000000E+002 / TROE / +5.78000000E-001 +1.22000000E+002 +2.53500000E+003 +9.36500000E+003 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ CH2+O2<=>CH2O+O +1.30000000E+005 +2.42020000E+000 +1.60400000E+003 !\Author: UB !\Ref: PRIVATE COMMUNICATION WITH S.J. KLIPPENSTEIN !\Comment: WARNING CH2+O2=>CO2+H+H +1.05000000E+009 +9.92900000E-001 -2.69000000E+002 !\Author: UB !\Ref: PRIVATE COMMUNICATION WITH S.J. KLIPPENSTEIN !\Comment: WARNING CH2+O2=>CO+H+OH +6.50000000E+005 +9.92900000E-001 -2.69000000E+002 !\Author: UB !\Ref: PRIVATE COMMUNICATION WITH S.J. KLIPPENSTEIN !\Comment: WARNING CH2+O=>CO+H+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH2+H<=>CH+H2 +1.00000000E+018 -1.56000000E+000 +0.00000000E+000 !\Author: UB !\Ref: ARAMCOMECH1.3, COMBINING GRI3.0 AND S.W.MAYER, ET AL. 11TH INT. SYMP. COMBUST. !\Comment: WARNING DUP CH2+H<=>CH+H2 +2.70000000E+011 +6.70000000E-001 +2.57000000E+004 !\Author: UB !\Ref: ARAMCOMECH1.3, COMBINING GRI3.0 AND S.W.MAYER, ET AL. 11TH INT. SYMP. COMBUST. !\Comment: WARNING DUP CH2+H2<=>CH3+H +4.40000000E+005 +2.39000000E+000 +7.35000000E+003 !\Author: UB !\Ref: K-W LU, H MATSUI, C-L HUANG, P RAGHUNATH, N-S WANG, MC LIN, J. PHYS. CHEM. A 2010, 114, 54935502 !\Comment: WARNING CH2+OH<=>CH+H2O +1.13000000E+007 +2.00000000E+000 +3.00000000E+003 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CHV !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: THIRD_BODY_DEACTIVATION !___________________________________________________________________________________________________________ CHV+AR<=>CH+AR +4.00000000E+011 +5.00000000E-001 +0.00000000E+000 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: CHV+M<=>CH+M CHV+H2O<=>CH+H2O +5.30000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV+CO<=>CH+CO +2.44000000E+012 +5.00000000E-001 +0.00000000E+000 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV+CO2<=>CH+CO2 +2.41000000E-001 +4.30000000E+000 -1.69400000E+003 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV+O2<=>CH+O2 +2.48000000E+006 +2.14000000E+000 -1.72000000E+003 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV+H2<=>CH+H2 +1.47000000E+014 +0.00000000E+000 +1.36100000E+003 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV+CH4<=>CH+CH4 +1.73000000E+013 +0.00000000E+000 +1.67000000E+002 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV<=>CH +1.86000000E+006 +0.00000000E+000 +0.00000000E+000 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING CHV+N2<=>CH+N2 +3.03000000E+002 +3.40000000E+000 -3.81000000E+002 !\Author: ?? !\Ref: HWANG, GARDINER, FRENKLACH, HIDAKA, COMB. FL. 67, 65-75(1987) !\Comment: WARNING C+H+M<=>CHV+M +6.00000000E+014 +0.00000000E+000 +6.94000000E+003 !\Author: ?? !\Ref: KATHROTIA ET AL. COMB & FLAME 2010 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ CH+O2<=>CO+OHV +3.24000000E+014 -4.00000000E-001 +4.15000000E+003 !\Author: ABS !\Ref: HALL AND PETERSEN IJCK 2006 !\Comment: WARNING CH+O2<=>HCO+O +3.24000000E+014 -4.00000000E-001 +4.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH+O2=>H+CO+O +4.86000000E+014 -4.00000000E-001 +4.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH+O2<=>H+CO2 +4.86000000E+014 -4.00000000E-001 +4.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH+O<=>CO+H +5.70000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MESSING ET AL.,J. CHEM. PHYS. 74, 3874(1981) !\Comment: WARNING CH+H<=>C+H2 +1.10000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI 3.0 !\Comment: WARNING CH+OH<=>HCO+H +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO(1985) !\Comment: WARNING CH+H2O<=>H+CH2O +1.77400000E+016 -1.22000000E+000 +2.38000000E+001 !\Author: WARNING !\Ref: BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21(2009) !\Comment: WARNING CH+CO2<=>HCO+CO +1.70000000E+012 +0.00000000E+000 +6.85000000E+002 !\Author: WARNING !\Ref: BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 !\Comment: X0.5 !=========================================================================================================== !\ENDSUBSPECIES: CHV !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ C+OH<=>CO+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO(1985) !\Comment: WARNING C+O2<=>CO+O +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO(1985) !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3+O2(+M)<=>CH3O2(+M) +7.81200000E+009 +9.00000000E-001 +0.00000000E+000 !\Author: ?? !\Ref: R.X. FERNANDES ET AL.,J PHYS. CHEM. A,(2006) 110 !\Comment: WARNING LOW / +6.85000000E+024 -3.00000000E+000 +0.00000000E+000 / TROE / +6.00000000E-001 +1.00000000E+003 +7.00000000E+001 +1.70000000E+003 / CH3+O2<=>CH3O+O +7.54600000E+012 +0.00000000E+000 +2.83200000E+004 !\Author: ?? !\Ref: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914(2005) !\Comment: WARNING CH3+O2<=>CH2O+OH +2.64100000E+000 +3.28300000E+000 +8.10500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ CH3+O<=>CH2O+H +5.54000000E+013 +5.00000000E-002 -1.36000000E+002 !\Author: UB !\Ref: HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. !\Comment: REVERTING TO ORIGINAL PRODUCTS DUE TO CONVERGENCE PROBLEMS !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ CH3+OH<=>CH2+H2O +4.29300000E+004 +2.56800000E+000 +3.99780000E+003 !\Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: WARNING CH3+OH<=>CH2(S)+H2O +8.43300000E+019 -1.96200000E+000 +8.24400000E+003 !\Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: ONLY INCLUDING TRANS HCOH FOR SIMPLICITY, DO NOT HAVE TO COMBINE THE K'S. IT'S NOT REALLY SIG !CH3+OH<=>CH2(S)+H2O +4.9360000E+014 -6.6900000E-001 -4.4580000E+002 PLOG / +1.00000000E-002 +4.93600000E+014 -6.69000000E-001 -4.45800000E+002 / PLOG / +1.00000000E-001 +1.20700000E+015 -7.78000000E-001 -1.75600000E+002 / PLOG / +1.00000000E+000 +5.28200000E+017 -1.51800000E+000 +1.77200000E+003 / PLOG / +1.00000000E+001 +4.78800000E+023 -3.15500000E+000 +7.00300000E+003 / PLOG / +1.00000000E+002 +8.43300000E+019 -1.96200000E+000 +8.24400000E+003 / CH3+OH<=>CH2O+H2 +9.49400000E+018 -2.19900000E+000 +9.76900000E+003 !\Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: WARNING PLOG / +1.00000000E-002 +3.50200000E+005 +1.44100000E+000 -3.24400000E+003 / PLOG / +1.00000000E-001 +8.85400000E+005 +1.32700000E+000 -2.97500000E+003 / PLOG / +1.00000000E+000 +1.65000000E+007 +9.73000000E-001 -2.01000000E+003 / PLOG / +1.00000000E+001 +5.37400000E+009 +2.87000000E-001 +2.80000000E+002 / PLOG / +1.00000000E+002 +9.49400000E+018 -2.19900000E+000 +9.76900000E+003 / CH3+OH=CH2OH+H +1.79500000E+014 -1.86000000E-001 +8.60100000E+003 !\Author: UB !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: 1.3*a\ PLOG / 1.00E-02 10536500000 9.65E-01 3.21E+03 / PLOG / 1.00E-01 11745500000 9.50E-01 3.25E+03 / PLOG / 1.00E+00 30459000000 8.33E-01 3.57E+03 / PLOG / 1.00E+01 9.9125E+12 1.34E-01 5.64E+03 / PLOG / 1.00E+02 2.3335E+14 -1.86E-01 8.60E+03 / CH3+OH<=>H+CH3O +5.24200000E+010 +5.51000000E-001 +1.30700000E+004 !\Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: WARNING PLOG / +1.00000000E-002 +1.18600000E+009 +1.01600000E+000 +1.19400000E+004 / PLOG / +1.00000000E-001 +1.18800000E+009 +1.01600000E+000 +1.19400000E+004 / PLOG / +1.00000000E+000 +1.23000000E+009 +1.01100000E+000 +1.19500000E+004 / PLOG / +1.00000000E+001 +1.79800000E+009 +9.65000000E-001 +1.20600000E+004 / PLOG / +1.00000000E+002 +5.24200000E+010 +5.51000000E-001 +1.30700000E+004 / CH3+OH<=>HCOH+H2 +7.25000000E+020 -2.40200000E+000 +9.63900000E+003 !\Author: ?? !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: WARNING PLOG / +1.00000000E-002 +8.67400000E+008 +7.87000000E-001 -3.04600000E+003 / PLOG / +1.00000000E-001 +3.11500000E+009 +6.30000000E-001 -2.66900000E+003 / PLOG / +1.00000000E+000 +1.55700000E+011 +1.56000000E-001 -1.36800000E+003 / PLOG / +1.00000000E+001 +1.70400000E+021 -2.64100000E+000 +6.41200000E+003 / PLOG / +1.00000000E+002 +7.25000000E+020 -2.40200000E+000 +9.63900000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3+HO2<=>CH3O+OH +1.00000000E+012 +2.69000000E-001 -6.87500000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH3O2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ CH3O2+O<=>CH3O+O2 +3.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING CH3O2+H<=>CH3O+OH +9.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING CH3O2+OH<=>CH3OH+O2 +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING CH3O2+HO2<=>CH3O2H+O2 +2.47000000E+011 +0.00000000E+000 -1.57000000E+003 !\Author: WARNING !\Ref: LIGHTFOOT,P.D. ET AL., ATMOS. ENVIRON. PART A !\Comment: WARNING CH3O2+H2O2<=>CH3O2H+HO2 +2.41000000E+012 +0.00000000E+000 +9.93600000E+003 !\Author: WARNING !\Ref: !REF !\Comment: ADDED 29 / 07 / 2015 CH3O2+CH3=CH3O+CH3O +5.84900000E+011 +3.53000000E-001 -1.46000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3O2+CH3O2=>CH2O+CH3OH+O2 +3.11000000E+014 -1.61000000E+000 -1.05100000E+003 !\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING CH3O2+CH3O2=>O2+CH3O+CH3O +1.40000000E+016 -1.61000000E+000 +1.86000000E+003 !\Author: WARNING !\Ref: LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ H2+CH3O2<=>H+CH3O2H +1.50000000E+014 +0.00000000E+000 +2.60300000E+004 !\Author: WARNING !\Ref: TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ CH3O2H(+M)<=>CH3O+OH(+M) +4.04972000E+019 -1.15300000E+000 +4.42504900E+004 !\Author: SP !\Ref: A.W.JASPER, S.J.KLIPPENSTEIN, L.B.HARDING, PROC.COMBUST.INST. 32(2009) 279-286 !\Comment: WARNING LOW / +3.80285000E+042 -7.50200000E+000 +4.67560970E+004 / TROE / +8.37500000E-001 +3.65620000E+004 +4.98800000E+002 +9.99000000E+003 / CH2O2H<=>CH2O+OH +7.00000000E+014 -1.06400000E+000 +1.74400000E+003 !\Author: UB !\Ref: ING W-C SHENG CY BOZZELLI JW FUEL PROC. TECHNOL. 83 !\Comment: WARNING PLOG / +4.00000000E-002 +9.60000000E+010 -9.25000000E-001 +1.56700000E+003 / PLOG / +1.00000000E+000 +2.40000000E+012 -9.25000000E-001 +1.56700000E+003 / PLOG / +1.00000000E+001 +2.50000000E+013 -9.27000000E-001 +1.57900000E+003 / PLOG / +1.00000000E+002 +7.00000000E+014 -1.06400000E+000 +1.74400000E+003 / CH3O+OH<=>CH2O+H2O +3.61920000E+002 +2.49760000E+000 +1.88944800E+003 !\Author: UB !\Ref: A.W.JASPER, S.J.KLIPPENSTEIN, L.B.HARDING, PROC.COMBUST.INST. 32(2009) 279-286 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3O2 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH4 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH3OH !\MECHCOMMENTS: HCOH IS FORMED FROM CH3+OH, IT IS NOT NECESSARY FOR FORMALDEHYDE OXIDATION, AND MINOR FOR CH4 /CH3OH !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3OH(+M)<=>CH3+OH(+M) +2.08400000E+018 -6.15000000E-001 +9.25406000E+004 !\Author: SP !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT LOW / +1.50000000E+043 -6.99500000E+000 +9.79922000E+004 / TROE / +7.65600000E-001 +5.95100000E+001 +1.91000000E+003 +9.37400000E+003 / CH3OH(+M)<=>CH2(S)+H2O(+M) +3.12100000E+018 -1.01700000E+000 +9.17120000E+004 !\Author: SP !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT LOW / +1.43000000E+047 -8.22700000E+000 +9.94171000E+004 / TROE / +9.92200000E-001 +4.73100000E+004 +9.43000000E+002 +4.71100000E+004 / CH3OH(+M)<=>CH2OH+H(+M) +7.89600000E-003 +5.03800000E+000 +8.44674000E+004 !\Author: SP !\Ref: FROM JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !\Comment: NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT LOW / +3.39000000E+042 -7.24400000E+000 +1.05230300E+005 / TROE / +6.84300000E-001 +4.14930000E+004 +3.70490000E+004 +3.98000000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3OH+H<=>CH2OH+H2 +1.35000000E+003 +3.20000000E+000 +3.48800000E+003 !\Author: UB !\Ref: J.T.JODKOWSKI, ET AL, J. PHYS. CHEM.A, 103(1999) 3750-3765 \ !COMMENT !\Comment: WARNING CH3OH+H<=>CH3O+H2 +4.10000000E+004 +2.65800000E+000 +9.22100000E+003 !\Author: UB !\Ref: J.I.MOSES ET AL. J. ASTROPHYS. 737(2011) 15 !\Comment: WARNING CH3OH+O<=>CH3O+OH +1.70000000E+012 +0.00000000E+000 +2.28500000E+003 !\Author: UB !\Ref: H.F.LEFEVRE ET AL. INT. J. CHEM. KINET. 4(1972) 103 !\Comment: WARNING CH3OH+O<=>CH2OH+OH +3.88000000E+005 +2.50000000E+000 +3.08000000E+003 !\Author: UB !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING CH3OH+OH<=>CH3O+H2O +1.50000000E+002 +3.03000000E+000 -7.63000000E+002 !\Author: UB !\Ref: XU ET AL. PROC 31 2007 159-166 !\Comment: WARNING CH3OH+OH<=>CH2OH+H2O +3.08000000E+004 +2.65000000E+000 -8.06700000E+002 !\Author: UB !\Ref: XU ET AL. PROC 31 2007 159-166 !\Comment: WARNING CH3O+HO2<=>CH3OH+O2 +1.40000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: MOUSAVIPOUR, S. H.; HOMAYOON, Z. J PHYS CHEM A 2011, 115, 3291-3300 !\Comment: WARNING CH3OH+O2<=>CH2OH+HO2 +3.58000000E+005 +2.27000000E+000 +4.27645000E+004 !\Author: UB !\Ref: S. J. KLIPPENSTEIN, L. B. HARDING, M. J. DAVIS, A. S. TOMLIN, R. T. SKODJE, PCI, 33(2011) 351-357 !\Comment: ULTAN ADDED 21 / 08 / 15 CH3OH+HO2<=>CH3O+H2O2 +1.22000000E+012 +0.00000000E+000 +2.00707000E+004 !\Author: UB !\Ref: M. ALTARAWNEH, A. H. AL-MUHTASEB, B. Z. DLUGOGORSKI, E. M. KENNEDY, J. C. MACKIE, J. COMP. CHEM. 32(2011) 1725-1733 !\Comment: ULTAN ADDED 21 / 08 / 15 CH3OH+HO2<=>CH2OH+H2O2 +3.26000000E+013 +0.00000000E+000 +1.87822000E+004 !\Author: UB !\Ref: M. ALTARAWNEH, A. H. AL-MUHTASEB, B. Z. DLUGOGORSKI, E. M. KENNEDY, J. C. MACKIE, J. COMP. CHEM. 32(2011) 1725-1733 !\Comment: EA INCREASED BY 500 CAL /MOL CH3OH+CH3<=>CH2OH+CH4 +2.13000000E-001 +3.95300000E+000 +7.05510000E+003 !\Author: UB !\Ref: I. M. ALECU, D. G. TRUHLAR, J. PHYS. CHEM. A, 115(2011) 14599-14611 !\Comment: ULTAN ADDED 21 / 08 / 15 CH3OH+CH3<=>CH3O+CH4 +3.22000000E+003 +2.42500000E+000 +8.57950000E+003 !\Author: UB !\Ref: I. M. ALECU, D. G. TRUHLAR, J. PHYS. CHEM. A, 115(2011) 14599-14611 !\Comment: ULTAN ADDED 21 / 08 / 15 CH3OH+HCO<=>CH2OH+CH2O +9.63000000E+003 +2.90000000E+000 +1.31100000E+004 !\Author: UB !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING CH3OH+CH3O<=>CH2OH+CH3OH +3.00000000E+011 +0.00000000E+000 +4.07400000E+003 !\Author: UB !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING CH3OH+CH3O2<=>CH2OH+CH3O2H +1.81000000E+012 +0.00000000E+000 +1.37100000E+004 !\Author: UB !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: CH2OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ CH2OH+O2=CH2O+HO2 7.200E+13 0.000 3.736E+03 DUP CH2OH+O2=CH2O+HO2 2.9E16 -1.5 0.0E0 DUP CH2OH+H=CH2O+H2 +4.00000000E+006 +1.86000000E+000 +1.47000000E+002 !\Author: SP !\Ref: XU K XU ZF LIN MC MOL PHYS 105 !\Comment: WARNING CH2OH+HO2<=>CH2O+H2O2 +1.20000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: NORTON, T.S ET AL., IJCK.(1991). !\Comment: WARNING CH2OH+CH3O<=>CH2O+CH3OH +2.40000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: NORTON, T.S ET AL., IJCK.(1991). !\Comment: WARNING CH2OH+OH<=>H2O+CH2O +2.40000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING CH2OH+O<=>OH+CH2O +4.20000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING CH2OH+CH2OH<=>CH2O+CH3OH +3.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ CH2OH+HO2<=>HOCH2O+OH +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH2OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH3O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ CH3O+O2<=>CH2O+HO2 +2.17000000E+010 +0.00000000E+000 +1.74870000E+003 !\Author: UB !\Ref: BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 34(2005) 757 !\Comment: WARNING CH3O+H<=>CH2O+H2 +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: HOYERMANN ET AL., 18TH SYMPOSIUM !\Comment: WARNING CH3O+HO2<=>CH2O+H2O2 +3.01000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING CH3O+CH3<=>CH2O+CH4 +1.20000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3O+CH3O<=>CH3OH+CH2O +6.03000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: HCOH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ HCOH+O2=>CO2+H+OH +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING HCOH+O2<=>CO2+H2O +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING HCOH+O=>CO2+H+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING HCOH+O=>CO+OH+H +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING HCOH+H<=>CH2O+H +2.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING HCOH+OH<=>HCO+H2O +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HCOH !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH3OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH2O !\MECHCOMMENTS: THE REACTION OCHO+OH<=>HO2CHO SEEMS TO BE A DEAD END OF SORTS, HO2CHO HAS A LIMITED SET OF CONSUMPTION / CROSS-REACTIONS(KPS, 28 / 06 / 2015) !\MECHCOMMENTS: THE REACTION SEQUENCE H+CO2<=>OCHO=>PRODUCTS MEANS THAT THE THE CO / CH2O MECHANISMS ARE INEXTRICABLY LINKED "IN THEORY". I AM NOT SURE ABOUT "IN PRACTICE".(KPS, 28 / 06 / 2015) !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ HCO+H(+M)<=>CH2O(+M) +1.09000000E+012 +4.80000000E-001 -2.60000000E+002 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING LOW / +1.35000000E+024 -2.57000000E+000 +1.42500000E+003 / TROE / +7.82400000E-001 +2.71000000E+002 +2.75500000E+003 +6.57000000E+003 / CO+H2(+M)<=>CH2O(+M) +4.30000000E+007 +1.50000000E+000 +7.96000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING LOW / +5.07000000E+027 -3.42000000E+000 +8.43480000E+004 / TROE / +9.32000000E-001 +1.97000000E+002 +1.54000000E+003 +1.03000000E+004 / !CH2O(+M)=HCO+H(+M) 8.0E15 0.000 87726 !\Author: sp !\Ref: J. Troe, J. Phys. Chem. A 111 (2007) 3862-3867, Troe J JPCA 109:8320-8328 2005 !\Comment: WARNING !LOW / 1.3E36 -5.500 93932/ !CH2O(+M)=CO+H2(+M) 3.7E13 0.000 71969 !\Author: sp !\Ref: J. Troe, J. Phys. Chem. A 111 (2007) 3862-3867, Troe J JPCA 109:8320-8328 2005 !\Comment: WARNING !LOW / 4.4E38 -6.100 93932/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH2O+O2<=>HCO+HO2 +8.07000000E+015 +0.00000000E+000 +5.34200000E+004 !\Author: WARNING !\Ref: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914(2005) !\Comment: WARNING CH2O+O<=>HCO+OH +6.26000000E+009 +1.15000000E+000 +2.26000000E+003 !\Author: WARNING !\Ref: CURRAN FIT TO NIST DATABASE !\Comment: WARNING CH2O+H<=>HCO+H2 +1.06911540E+005 +2.73093000E+000 +1.88714000E+003 !\Author: UB !\Ref: S.WANG ET AL. J.PHYS.CHEM.A, 118(2014) 10201-10209 !\Comment: RE-FIT TO INCLUDE BRANCHING RATIO TO PROMPT PATHWAY CH2O+OH<=>HCO+H2O +2.18500000E+009 +1.17820000E+000 -5.76020000E+002 !\Author: UB !\Ref: V. VASUDEVAN ET AL. IJCK. 37 !\Comment: RE-FIT TO REMOVE NEGATIVE A-FACTOR BUT RETAIN BRANCHING RATIO TO PROMPT PATHWAY CH2O+HO2<=>HCO+H2O2 +7.10000000E-003 +4.51700000E+000 +6.58000000E+003 !\Author: UB/HJC !\Ref: ROBERTSON, S. H.; SEAKINS, P. W.; PILLING, M. J. CHEMICAL KINETICS, IN PILLING, M. J., ED.; ELSEVIER !\Comment: WARNING CH2O+CH3<=>HCO+CH4 +2.93000000E-002 +4.30000000E+000 +2.83100000E+003 !\Author: UB !\Ref: NIST FIT TO AVAILABLE EXP. 26-02-2018 !\Comment: WARNING CH2O+O2CHO<=>HCO+HO2CHO +1.99000000E+012 +0.00000000E+000 +1.16600000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CH3O2+CH2O TSANG / HAMPSON 1986 !\Comment: WARNING CH2O+OCHO<=>HCO+HOCHO +5.60000000E+012 +0.00000000E+000 +1.36000000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING CH2O+CH3O<=>HCO+CH3OH +6.62000000E+011 +0.00000000E+000 +2.29400000E+003 !\Author: WARNING !\Ref: FITTSCHEN, C., J. CHIM. PHYS. 95 !\Comment: WARNING CH2O+CH3O2<=>HCO+CH3O2H +1.99000000E+012 +0.00000000E+000 +1.16600000E+004 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: PROMPT_ALPHA_SCISSION !___________________________________________________________________________________________________________ CH2O+OH=>H+CO+H2O +2.56500000E+011 +6.93040000E-001 +9.36870000E+003 !\Author: UB !\Ref: N.J.LABBE, R.SIVARAMAKRISHNAN, C.FRANKLIN-GOLDSMITH, Y.GEORGIEVSKII, J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.LETT. 7(2016) 85-89 !\Comment: WARNING CH2O+H=>H+CO+H2 +1.94000000E+007 +2.19200000E+000 +1.17402900E+004 !\Author: UB !\Ref: N.J.LABBE, R.SIVARAMAKRISHNAN, C.FRANKLIN-GOLDSMITH, Y.GEORGIEVSKII, J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.LETT. 7(2016) 85-89 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ HCO+M<=>H+CO+M +4.75000000E+011 +6.60000000E-001 +1.48700000E+004 !\Author: UB !\Ref: LI ET AL. IJCK 2007 !\Comment: REMOVED X1.2 CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH_RH !___________________________________________________________________________________________________________ HCO+O2<=>CO+HO2 +1.20000000E+010 +8.07000000E-001 -7.27000000E+002 !\Author: SP !\Ref: HSU ET AL. !\Comment: WARNING HCO+O<=>CO+OH +3.02000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HCO+H<=>CO+H2 +9.13000000E+012 +4.10000000E-001 -2.15571500E+002 !\Author: UB !\Ref: L.B.HARDING, A.F.WAGNER, PROC. COMBUST. INST. 21(1986) 721-728 !\Comment: WARNING HCO+OH<=>CO+H2O +3.01100000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HCO+CH3<=>CO+CH4 +2.65000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MULENKO, S.A. REV. ROUM. PHYS. 32, 173(1987) !\Comment: WARNING HCO+HCO<=>CO+CH2O +2.70000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: G.FRIEDRICHS, J.T.HERBON, D.F.DAVIDSON, R.K.HANSON, PHYS. CHEM. CHEM. PHYS. 4(2002) 5778-5788 \COMMENT !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ HCO+O<=>CO2+H +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HCO+HO2=>CO2+H+OH +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING HCO+HCO=>H2+CO+CO +3.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ CH2OH(+M)<=>CH2O+H(+M) +7.37000000E+010 +8.11000000E-001 +3.95850000E+004 !\Author: SP !\Ref: E.E.DAME, D.M.GOLDEN, J. PHYS. CHEM. A, 117(2013) 7686-7696 !\Comment: WARNING LOW / +3.50000000E+021 -1.99000000E+000 +2.40000000E+004 / TROE / +8.44000000E-001 +9.00000000E+002 +1.00000000E+000 +3.31500000E+003 / HE / +0.6700 / AR / +0.8500 / O2 / +1.0000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / CH2O / +2.5000 / CH3OH / +3.0000 / C2H6 / +3.0000 / H2O / +6.0000 / CH3O(+M)<=>CH2O+H(+M) +1.13000000E+010 +1.21000000E+000 +2.40849000E+004 !\Author: UB !\Ref: E.E.DAME, D.M.GOLDEN, J. PHYS. CHEM. A, 117(2013) 7686-7696 !\Comment: WARNING LOW / +6.02200000E+016 -5.47000000E-001 +1.80239000E+004 / TROE / +3.41000000E-001 +2.80000000E+001 +1.00000000E+003 +2.33900000E+003 / HE / +0.6700 / AR / +0.8500 / O2 / +1.0000 / CO / +1.5000 / CO2 / +2.0000 / CH4 / +2.0000 / H2 / +2.0000 / C2H6 / +3.0000 / CH3OH / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ CH2O+OH<=>HOCH2O +6.32000000E+006 +1.63000000E+000 +4.28400000E+003 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: ORIGINALLY FROM XU /ZHU2006 HOCH2O<=>HOCHO+H +1.03200000E+017 -1.48000000E+000 +1.24800000E+004 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING PLOG / +1.00000000E-003 +2.04200000E+012 -1.61000000E+000 +7.28000000E+003 / PLOG / +4.00000000E-003 +8.06500000E+013 -1.90000000E+000 +8.11000000E+003 / PLOG / +1.80000000E-002 +3.55000000E+015 -2.20000000E+000 +8.99000000E+003 / PLOG / +7.50000000E-002 +1.56000000E+017 -2.50000000E+000 +9.91000000E+003 / PLOG / +3.16000000E-001 +5.38900000E+018 -2.77000000E+000 +1.08500000E+004 / PLOG / +1.33400000E+000 +8.62400000E+019 -2.93000000E+000 +1.17300000E+004 / PLOG / +5.62300000E+000 +2.40500000E+020 -2.87000000E+000 +1.24300000E+004 / PLOG / +2.37140000E+001 +3.21400000E+019 -2.42000000E+000 +1.27400000E+004 / PLOG / +1.00000000E+002 +1.03200000E+017 -1.48000000E+000 +1.24800000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHO2 !___________________________________________________________________________________________________________ CH2O+HO2<=>OCH2O2H +1.50000000E+011 +0.00000000E+000 +1.19000000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING OCH2O2H<=>HOCH2O2 +3.00000000E+011 +0.00000000E+000 +8.60000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING HOCH2O2+HO2<=>HOCH2O2H+O2 +3.50000000E+010 +0.00000000E+000 -3.27500000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING HOCH2O+OH<=>HOCH2O2H +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>RO2 !___________________________________________________________________________________________________________ HCO+O2<=>O2CHO +1.20000000E+011 +0.00000000E+000 -1.10000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: HOCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ HOCHO(+M)<=>CO+H2O(+M) +7.50000000E+014 +0.00000000E+000 +6.87100000E+004 !\Author: SP !\Ref: J.-G. CHANG, ET AL. J. PHYS. CHEM. A, 111(2007) 6789-6797 !\Comment: WARNING LOW / +4.10000000E+015 +0.00000000E+000 +5.29800000E+004 / HOCHO(+M)<=>CO2+H2(+M) +4.50000000E+013 +0.00000000E+000 +6.82400000E+004 !\Author: SP !\Ref: J.-G. CHANG, ET AL. J. PHYS. CHEM. A, 111(2007) 6789-6797 !\Comment: WARNING LOW / +1.70000000E+015 +0.00000000E+000 +5.11100000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ HOCO+HO2<=>HOCHO+O2 +4.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: H.G. YU, ET AL. J. CHEM. PHYS. 129(2008) 214307 !\Comment: WARNING HOCHO+O2<=>OCHO+HO2 +3.00000000E+013 +0.00000000E+000 +6.30000000E+004 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING HOCHO+H<=>HOCO+H2 +2.30000000E+002 +3.27200000E+000 +4.85800000E+003 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING HOCHO+H<=>OCHO+H2 +4.20000000E+005 +2.25500000E+000 +1.40910000E+004 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING HOCHO+O<=>HOCO+OH +5.10000000E+001 +3.42200000E+000 +4.21600000E+003 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING HOCHO+O<=>OCHO+OH +1.70000000E+005 +2.10300000E+000 +9.88000000E+003 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING HOCHO+OH<=>HOCO+H2O +7.80000000E-006 +5.57000000E+000 -2.36500000E+003 !\Author: UB !\Ref: J.M. ANGLADA, J. AM. CHEM. SOC. 126(2004) 9809-9820 !\Comment: WARNING HOCHO+OH<=>OCHO+H2O +4.90000000E-005 +4.91000000E+000 -5.06700000E+003 !\Author: UB !\Ref: J.M. ANGLADA, J. AM. CHEM. SOC. 126(2004) 9809-9820 !\Comment: WARNING HOCHO+CH3=>CH4+CO+OH +3.90000000E-007 +5.80000000E+000 +2.20000000E+003 !\Author: WARNING !\Ref: MARINOV ESTIMATE !\Comment: WARNING HOCHO+HO2<=>HOCO+H2O2 +4.70000000E-001 +3.97500000E+000 +1.67870000E+004 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING HOCHO+HO2<=>OCHO+H2O2 +3.90000000E+001 +3.08000000E+000 +2.52060000E+004 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>RO2 !___________________________________________________________________________________________________________ OCHO+O2<=>CO2+HO2 +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HOCHO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH2O !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: C1 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: C2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H6 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3+CH3(+M)<=>C2H6(+M) +2.27700000E+015 -6.90000000E-001 +1.74900000E+002 !\Author: WARNING !\Ref: WANG ET AL., JPC A 107 !\Comment: WARNING LOW / +8.05400000E+031 -3.75000000E+000 +9.81600000E+002 / TROE / +0.00000000E+000 +5.70000000E+002 +1.00000000E+030 +1.00000000E+030 / CO / +2.0000 / CO2 / +3.0000 / H2O / +5.0000 / C2H5+H(+M)<=>C2H6(+M) +5.21000000E+017 -9.90000000E-001 +1.58000000E+003 !\Author: WARNING !\Ref: WANG ET AL., JPC A 107 !\Comment: WARNING LOW / +1.99000000E+041 -7.08000000E+000 +6.68500000E+003 / TROE / +8.42000000E-001 +1.25000000E+002 +2.21900000E+003 +6.88200000E+003 / HE / +0.7000 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / CH3+CH3<=>H+C2H5 +1.03200000E+002 +3.23000000E+000 +1.12361000E+004 !\Author: WARNING !\Ref: STEWART ET AL C&F 1989 !\Comment: WARNING PLOG / +1.00000000E-002 +4.74000000E+012 +1.05000000E-001 +1.06643000E+004 / PLOG / +1.00000000E-001 +2.57000000E+013 -9.60000000E-002 +1.14061000E+004 / PLOG / +1.00000000E+000 +3.10000000E+014 -3.62000000E-001 +1.33725000E+004 / PLOG / +1.00000000E+001 +2.15000000E+010 +8.85000000E-001 +1.35325000E+004 / PLOG / +1.00000000E+002 +1.03200000E+002 +3.23000000E+000 +1.12361000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H6+O2<=>C2H5+HO2 +6.03000000E+013 +0.00000000E+000 +5.18700000E+004 !\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING C2H6+O<=>C2H5+OH +3.55000000E+006 +2.40000000E+000 +5.83000000E+003 !\Author: WARNING !\Ref: MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247(1993) !\Comment: WARNING C2H6+H<=>C2H5+H2 +7.35000000E+003 +3.10000000E+000 +5.34000000E+003 !\Author: UB !\Ref: R.SIVARAMAKRISHNAN, J.V.MICHAEL, B.RUSCIC, INT. J. CHEM. KINET. 44(2012) 194-205 !\Comment: WARNING DUP C2H6+H<=>C2H5+H2 +3.26000000E+014 +0.00000000E+000 +1.37000000E+004 !\Author: UB !\Ref: R.SIVARAMAKRISHNAN, J.V.MICHAEL, B.RUSCIC, INT. J. CHEM. KINET. 44(2012) 194-205 !\Comment: WARNING DUP C2H6+OH<=>C2H5+H2O +1.61390000E+006 +2.22400000E+000 +7.41230000E+002 !\Author: UB !\Ref: L.N. KRASNOPEROV, J.V.MICAHEL, J.PHYS.CHEM.A, 108(2004) 5643-5648 !\Comment: WARNING C2H6+HO2<=>C2H5+H2O2 2.77E+01 3.59 1.56E+04! new fit by SM C2H6+O2CHO<=>C2H5+HO2CHO +4.23000000E+003 +2.96000000E+000 +1.05000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 ! !\Comment: WARNING HO2CHO(+M)<=>OCHO + OH(+M) 4.04972E+19 -1.153 44250.49 !\Author: analogy to CH3CO2H = CH3O+OH (based on BDE) LOW / 3.80285E+42 -7.502 46756.097 / TROE / 0.8375 36562 498.8 9990 / C2H6+CH<=>C2H5+CH2 +1.10000000E+014 +0.00000000E+000 -2.60000000E+002 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING C2H6+CH2(S)<=>C2H5+CH3 +1.20000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MECHANISM AND MODELING OF NITROGEN CHEMISTRY IN COMBUSTION, WSS / CI, AUTUMN 1988 !\Comment: WARNING C2H6+CH3<=>C2H5+CH4 +3.45000000E+001 +3.44000000E+000 +1.03910000E+004 !\Author: UB !\Ref: S.L.PEUKERT, N.J.LABBE, R.SIVARAMAKRISHNAN, J.V.MICHAEL, J.PHYS.CHEM.A, 117(2013) 10228-10238 !\Comment: WARNING C2H6+CH3O<=>C2H5+CH3OH +2.41000000E+011 +0.00000000E+000 +7.09000000E+003 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING C2H6+CH3O2=C2H5+CH3O2H +4.04000000E+001 +3.55000000E+000 +1.69000000E+004 !\Author: WARNING !\Ref: CARSTENSEN AND DEAN PROC COMBUST INST 30(2007) 995?003 !\Comment: WARNING C2H6+C2H5O2=C2H5+C2H5O2H +5.88000000E+001 +3.49000000E+000 +1.71000000E+004 !\Author: WARNING !\Ref: CARSTENSEN AND DEAN PROC COMBUST INST 30(2007) 995?003 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H4+H(+M)<=>C2H5(+M) +9.56900000E+008 +1.46300000E+000 +1.35500000E+003 !\Author: WARNING !\Ref: MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\Comment: WARNING LOW / +1.41900000E+039 -6.64200000E+000 +5.76900000E+003 / TROE / -5.69000000E-001 +2.99000000E+002 -9.14700000E+003 +1.52400000E+002 / AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / HE / 0.5 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ C2H5+H<=>C2H4+H2 +1.81000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: Y.ZHANG, Q.S.LI, S.W.ZHANG, J.MOL.STRUCT.(THEOCHEM) 682(2004) 163-170 !\Comment: WARNING C2H4+C2H4<=>C2H5+C2H3 +4.82000000E+014 +0.00000000E+000 +7.15300000E+004 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING C2H5+CH3<=>CH4+C2H4 +1.18000000E+004 +2.45000000E+000 -2.92100000E+003 !\Author: WARNING !\Ref: ZHU, R.S. ET AL.,J. CHEM. PHYS. 120 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ C2H5+O<=>C2H5O +3.17000000E+013 +3.00000000E-002 -3.94000000E+002 !\Author: UB !\Ref: L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST, 30(2005) 985-993 !\Comment: WARNING C2H5+O<=>C2H4+OH +3.17000000E+012 +3.00000000E-002 -3.94000000E+002 !\Author: UB !\Ref: L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST, 30(2005) 985-993 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ C2H5+OH<=>C2H4+H2O +4.69610000E+018 -1.58050000E+000 +7.99920000E+003 !\Author: UB !\Ref: N.J.LABBE, R.SIVARAMAKRISHNAN, S.J.KLIPPENSTEIN, PROC.COMBUST.INST. 35(2015) 447-455 !\Comment: WARNING PLOG / +1.00000000E-003 +1.29260000E+019 -1.96000000E+000 +2.72700000E+002 / PLOG / +1.00000000E-002 +1.21840000E+019 -1.95330000E+000 +2.38800000E+002 / PLOG / +1.00000000E-001 +4.10520000E+019 -2.10070000E+000 +6.25400000E+002 / PLOG / +1.00000000E+000 +7.94060000E+022 -2.98920000E+000 +3.86260000E+003 / PLOG / +1.00000000E+001 +2.79260000E+024 -3.32870000E+000 +7.74880000E+003 / PLOG / +1.00000000E+002 +4.69610000E+018 -1.58050000E+000 +7.99920000E+003 / C2H5+OH<=>CH3+CH2OH +6.50440000E+022 -2.44270000E+000 +1.26466000E+004 !\Author: UB !\Ref: N.J.LABBE, R.SIVARAMAKRISHNAN, S.J.KLIPPENSTEIN, PROC.COMBUST.INST. 35(2015) 447-455 !\Comment: WARNING PLOG / +1.00000000E-003 +9.20170000E+017 -1.29940000E+000 +2.50460000E+003 / PLOG / +1.00000000E-002 +1.09810000E+018 -1.32060000E+000 +2.56940000E+003 / PLOG / +1.00000000E-001 +5.73670000E+018 -1.51820000E+000 +3.18480000E+003 / PLOG / +1.00000000E+000 +6.52780000E+021 -2.35150000E+000 +6.02270000E+003 / PLOG / +1.00000000E+001 +1.87990000E+025 -3.24950000E+000 +1.05762000E+004 / PLOG / +1.00000000E+002 +6.50440000E+022 -2.44270000E+000 +1.26466000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHO2 !___________________________________________________________________________________________________________ C2H5+HO2<=>C2H5O+OH +1.00000000E+012 +2.69000000E-001 -6.88000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H5+HO2<=>C2H4+H2O2 +6.20000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: W.LUDWIG, B.BRANDT, G.FRIEDRICHS, F.TEMPS, J.PHYS.CHEM.A, 110(2006) 3330-3337, 80 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONCH3O2 !___________________________________________________________________________________________________________ C2H5+CH3O2<=>C2H5O+CH3O +8.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: CURRAN. BASED ON CH3+HO2<=>PRODUCTS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C2H5+O2<=>C2H5O2 +1.59000000E+030 -5.56000000E+000 +5.90900000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +1.28000000E+042 -1.11200000E+001 +5.13700000E+003 / PLOG / +3.00000000E-004 +1.95000000E+043 -1.13000000E+001 +5.48500000E+003 / PLOG / +1.00000000E-003 +1.22000000E+044 -1.13600000E+001 +5.85000000E+003 / PLOG / +3.00000000E-003 +3.23000000E+044 -1.13200000E+001 +6.19800000E+003 / PLOG / +1.00000000E-002 +1.31000000E+045 -1.13300000E+001 +6.76100000E+003 / PLOG / +3.00000000E-002 +1.20000000E+045 -1.11500000E+001 +7.16300000E+003 / PLOG / +1.00000000E-001 +4.34000000E+044 -1.08300000E+001 +7.56400000E+003 / PLOG / +3.00000000E-001 +4.87000000E+043 -1.03700000E+001 +7.81000000E+003 / PLOG / +1.00000000E+000 +3.98000000E+042 -9.86000000E+000 +8.12400000E+003 / PLOG / +3.00000000E+000 +1.24000000E+040 -8.95000000E+000 +7.85700000E+003 / PLOG / +1.00000000E+001 +2.16000000E+037 -7.95000000E+000 +7.52500000E+003 / PLOG / +3.00000000E+001 +1.59000000E+034 -6.88000000E+000 +6.91300000E+003 / PLOG / +1.00000000E+002 +1.59000000E+030 -5.56000000E+000 +5.90900000E+003 / C2H5+O2<=>C2H4O2H +1.90000000E+015 -1.72000000E+000 +8.03400000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +3.23000000E+021 -5.53000000E+000 -8.35000000E+001 / PLOG / +3.00000000E-004 +4.60000000E+023 -6.12000000E+000 +5.86300000E+002 / PLOG / +1.00000000E-003 +2.86000000E+025 -6.60000000E+000 +1.27900000E+003 / PLOG / +3.00000000E-003 +2.90000000E+024 -6.19000000E+000 +1.22900000E+003 / PLOG / +1.00000000E-002 +5.88000000E+025 -6.49000000E+000 +2.02600000E+003 / PLOG / +3.00000000E-002 +2.90000000E+025 -6.26000000E+000 +2.44900000E+003 / PLOG / +1.00000000E-001 +4.63000000E+026 -6.47000000E+000 +3.59800000E+003 / PLOG / +3.00000000E-001 +4.74000000E+026 -6.29000000E+000 +4.51800000E+003 / PLOG / +1.00000000E+000 +3.59000000E+026 -6.03000000E+000 +5.71500000E+003 / PLOG / +3.00000000E+000 +6.32000000E+025 -5.58000000E+000 +6.79300000E+003 / PLOG / +1.00000000E+001 +6.63000000E+023 -4.74000000E+000 +7.75600000E+003 / PLOG / +3.00000000E+001 +7.71000000E+020 -3.63000000E+000 +8.31900000E+003 / PLOG / +1.00000000E+002 +1.90000000E+015 -1.72000000E+000 +8.03400000E+003 / C2H5+O2<=>C2H4+HO2 +1.89000000E+011 +1.40000000E-001 +6.37300000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +9.10000000E+000 +2.87000000E+000 -5.09900000E+003 / PLOG / +3.00000000E-004 +1.18000000E+001 +2.84000000E+000 -5.02900000E+003 / PLOG / +1.00000000E-003 +2.82000000E+001 +2.73000000E+000 -4.78000000E+003 / PLOG / +3.00000000E-003 +1.10000000E+002 +2.56000000E+000 -4.38000000E+003 / PLOG / +1.00000000E-002 +9.57000000E+002 +2.30000000E+000 -3.73500000E+003 / PLOG / +3.00000000E-002 +1.32000000E+004 +1.98000000E+000 -2.93300000E+003 / PLOG / +1.00000000E-001 +4.90000000E+005 +1.54000000E+000 -1.79000000E+003 / PLOG / +3.00000000E-001 +2.41000000E+007 +1.07000000E+000 -4.97700000E+002 / PLOG / +1.00000000E+000 +2.47000000E+009 +5.10000000E-001 +1.15700000E+003 / PLOG / +3.00000000E+000 +1.36000000E+011 +4.00000000E-002 +2.78900000E+003 / PLOG / +1.00000000E+001 +3.13000000E+012 -3.10000000E-001 +4.50100000E+003 / PLOG / +3.00000000E+001 +5.29000000E+012 -3.30000000E-001 +5.72800000E+003 / PLOG / +1.00000000E+002 +1.89000000E+011 +1.40000000E-001 +6.37300000E+003 / C2H5+O2<=>C2H4O1-2+OH +9.68000000E+014 -1.22000000E+000 +1.25000000E+004 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +1.37000000E-005 +4.20000000E+000 -5.61800000E+003 / PLOG / +3.00000000E-004 +1.85000000E-005 +4.16000000E+000 -5.53700000E+003 / PLOG / +1.00000000E-003 +4.96000000E-005 +4.04000000E+000 -5.26000000E+003 / PLOG / +3.00000000E-003 +2.27000000E-004 +3.85000000E+000 -4.82500000E+003 / PLOG / +1.00000000E-002 +2.59000000E-003 +3.55000000E+000 -4.12100000E+003 / PLOG / +3.00000000E-002 +5.18000000E-002 +3.18000000E+000 -3.23800000E+003 / PLOG / +1.00000000E-001 +4.06000000E+000 +2.65000000E+000 -1.92800000E+003 / PLOG / +3.00000000E-001 +6.08000000E+002 +2.04000000E+000 -3.70900000E+002 / PLOG / +1.00000000E+000 +4.86000000E+005 +1.22000000E+000 +1.80200000E+003 / PLOG / +3.00000000E+000 +4.99000000E+008 +3.90000000E-001 +4.21800000E+003 / PLOG / +1.00000000E+001 +8.78000000E+011 -4.90000000E-001 +7.19000000E+003 / PLOG / +3.00000000E+001 +1.69000000E+014 -1.09000000E+000 +9.93600000E+003 / PLOG / +1.00000000E+002 +9.68000000E+014 -1.22000000E+000 +1.25000000E+004 / C2H5O2<=>C2H4O2H +1.87000000E+008 +5.70000000E-001 +2.85900000E+004 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +3.15000000E+031 -8.25000000E+000 +2.93600000E+004 / PLOG / +3.00000000E-004 +3.50000000E+030 -7.88000000E+000 +2.93300000E+004 / PLOG / +1.00000000E-003 +1.52000000E+029 -7.37000000E+000 +2.92100000E+004 / PLOG / +3.00000000E-003 +3.47000000E+027 -6.77000000E+000 +2.90000000E+004 / PLOG / +1.00000000E-002 +3.57000000E+025 -6.04000000E+000 +2.87800000E+004 / PLOG / +3.00000000E-002 +1.60000000E+024 -5.51000000E+000 +2.88000000E+004 / PLOG / +1.00000000E-001 +1.44000000E+021 -4.40000000E+000 +2.84100000E+004 / PLOG / +3.00000000E-001 +2.85000000E+019 -3.73000000E+000 +2.84900000E+004 / PLOG / +1.00000000E+000 +1.27000000E+017 -2.81000000E+000 +2.85000000E+004 / PLOG / +3.00000000E+000 +5.27000000E+014 -1.90000000E+000 +2.84700000E+004 / PLOG / +1.00000000E+001 +4.67000000E+013 -1.40000000E+000 +2.89700000E+004 / PLOG / +3.00000000E+001 +4.21000000E+012 -9.20000000E-001 +2.93800000E+004 / PLOG / +1.00000000E+002 +1.87000000E+008 +5.70000000E-001 +2.85900000E+004 / C2H5O2<=>C2H4+HO2 +1.58000000E+026 -4.37000000E+000 +3.48400000E+004 !\Author: SERJIO !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +1.91000000E+046 -1.18500000E+001 +3.64400000E+004 / PLOG / +3.00000000E-004 +4.21000000E+046 -1.18800000E+001 +3.68200000E+004 / PLOG / +1.00000000E-003 +3.63000000E+046 -1.17700000E+001 +3.71000000E+004 / PLOG / +3.00000000E-003 +1.70000000E+046 -1.15800000E+001 +3.73300000E+004 / PLOG / +1.00000000E-002 +4.36000000E+045 -1.12800000E+001 +3.75700000E+004 / PLOG / +3.00000000E-002 +8.12000000E+044 -1.09400000E+001 +3.77800000E+004 / PLOG / +1.00000000E-001 +4.61000000E+043 -1.04300000E+001 +3.79100000E+004 / PLOG / +3.00000000E-001 +8.69000000E+041 -9.77000000E+000 +3.78600000E+004 / PLOG / +1.00000000E+000 +8.65000000E+039 -9.01000000E+000 +3.77800000E+004 / PLOG / +3.00000000E+000 +7.24000000E+036 -7.95000000E+000 +3.72400000E+004 / PLOG / +1.00000000E+001 +4.30000000E+033 -6.84000000E+000 +3.66600000E+004 / PLOG / +3.00000000E+001 +1.92000000E+030 -5.71000000E+000 +3.59100000E+004 / !PLOG / +1.00000000E+002 +1.58000000E+026 -4.37000000E+000 +3.48400000E+004 / PLOG / +1.00000000E+002 2.37E+26 -4.37 34840.0 / C2H5O2<=>C2H4O1-2+OH +2.45000000E+031 -6.10000000E+000 +4.45600000E+004 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +2.00000000E+049 -1.33200000E+001 +3.88200000E+004 / PLOG / +3.00000000E-004 +1.66000000E+050 -1.35200000E+001 +3.95100000E+004 / PLOG / +1.00000000E-003 +6.61000000E+050 -1.36200000E+001 +4.01800000E+004 / PLOG / +3.00000000E-003 +3.89000000E+048 -1.28500000E+001 +3.98300000E+004 / PLOG / +1.00000000E-002 +7.63000000E+048 -1.28200000E+001 +4.06200000E+004 / PLOG / +3.00000000E-002 +9.69000000E+046 -1.21100000E+001 +4.06400000E+004 / PLOG / +1.00000000E-001 +9.94000000E+046 -1.19400000E+001 +4.16700000E+004 / PLOG / +3.00000000E-001 +1.25000000E+045 -1.12000000E+001 +4.20200000E+004 / PLOG / +1.00000000E+000 +1.48000000E+044 -1.07100000E+001 +4.30400000E+004 / PLOG / +3.00000000E+000 +1.03000000E+042 -9.86000000E+000 +4.36400000E+004 / PLOG / +1.00000000E+001 +2.46000000E+039 -8.87000000E+000 +4.42900000E+004 / PLOG / +3.00000000E+001 +1.85000000E+036 -7.75000000E+000 +4.46600000E+004 / PLOG / +1.00000000E+002 +2.45000000E+031 -6.10000000E+000 +4.45600000E+004 / C2H4O2H<=>C2H4O1-2+OH +3.18000000E+021 -2.97000000E+000 +1.64000000E+004 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +2.20000000E+024 -5.76000000E+000 +1.24100000E+004 / PLOG / +3.00000000E-004 +7.31000000E+026 -6.39000000E+000 +1.33400000E+004 / PLOG / +1.00000000E-003 +1.26000000E+029 -6.91000000E+000 +1.42400000E+004 / PLOG / +3.00000000E-003 +1.68000000E+028 -6.45000000E+000 +1.42300000E+004 / PLOG / +1.00000000E-002 +2.19000000E+030 -6.94000000E+000 +1.52200000E+004 / PLOG / +3.00000000E-002 +1.40000000E+030 -6.70000000E+000 +1.55400000E+004 / PLOG / +1.00000000E-001 +9.95000000E+031 -7.10000000E+000 +1.66100000E+004 / PLOG / +3.00000000E-001 +6.33000000E+031 -6.87000000E+000 +1.70800000E+004 / PLOG / +1.00000000E+000 +2.01000000E+031 -6.53000000E+000 +1.75500000E+004 / PLOG / +3.00000000E+000 +1.19000000E+030 -6.00000000E+000 +1.77500000E+004 / PLOG / +1.00000000E+001 +4.00000000E+027 -5.08000000E+000 +1.75500000E+004 / PLOG / +3.00000000E+001 +7.84000000E+024 -4.12000000E+000 +1.71300000E+004 / PLOG / +1.00000000E+002 +3.18000000E+021 -2.97000000E+000 +1.64000000E+004 / C2H4+HO2<=>C2H4O2H +4.40000000E+018 -2.17000000E+000 +1.68400000E+004 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +3.14000000E+020 -5.24000000E+000 +1.10300000E+004 / PLOG / +3.00000000E-004 +2.70000000E+020 -5.14000000E+000 +1.14300000E+004 / PLOG / +1.00000000E-003 +2.57000000E+021 -5.24000000E+000 +1.21900000E+004 / PLOG / +3.00000000E-003 +1.17000000E+023 -5.53000000E+000 +1.29900000E+004 / PLOG / +1.00000000E-002 +6.65000000E+025 -6.13000000E+000 +1.41400000E+004 / PLOG / +3.00000000E-002 +2.22000000E+027 -6.37000000E+000 +1.49800000E+004 / PLOG / +1.00000000E-001 +8.69000000E+028 -6.60000000E+000 +1.60100000E+004 / PLOG / +3.00000000E-001 +3.44000000E+029 -6.55000000E+000 +1.68000000E+004 / PLOG / +1.00000000E+000 +2.67000000E+029 -6.27000000E+000 +1.75300000E+004 / PLOG / +3.00000000E+000 +2.15000000E+028 -5.71000000E+000 +1.79400000E+004 / PLOG / +1.00000000E+001 +1.49000000E+026 -4.82000000E+000 +1.80700000E+004 / PLOG / +3.00000000E+001 +2.14000000E+023 -3.77000000E+000 +1.78200000E+004 / PLOG / +1.00000000E+002 +4.40000000E+018 -2.17000000E+000 +1.68400000E+004 / C2H4+HO2<=>C2H4O1-2+OH +2.22000000E+012 +1.60000000E-001 +1.99800000E+004 !\Author: UB !\Ref: S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111 !\Comment: WARNING PLOG / +1.00000000E-004 +1.03000000E+004 +2.42000000E+000 +1.20500000E+004 / PLOG / +3.00000000E-004 +1.07000000E+004 +2.41000000E+000 +1.20600000E+004 / PLOG / +1.00000000E-003 +1.09000000E+004 +2.41000000E+000 +1.20700000E+004 / PLOG / +3.00000000E-003 +1.15000000E+004 +2.41000000E+000 +1.20800000E+004 / PLOG / +1.00000000E-002 +1.34000000E+004 +2.39000000E+000 +1.21200000E+004 / PLOG / +3.00000000E-002 +2.01000000E+004 +2.34000000E+000 +1.22300000E+004 / PLOG / +1.00000000E-001 +5.97000000E+004 +2.20000000E+000 +1.25300000E+004 / PLOG / +3.00000000E-001 +4.15000000E+005 +1.96000000E+000 +1.30900000E+004 / PLOG / +1.00000000E+000 +1.32000000E+007 +1.54000000E+000 +1.41200000E+004 / PLOG / +3.00000000E+000 +9.33000000E+008 +1.02000000E+000 +1.54700000E+004 / PLOG / +1.00000000E+001 +1.08000000E+011 +4.50000000E-001 +1.72200000E+004 / PLOG / +3.00000000E+001 +2.12000000E+012 +1.10000000E-001 +1.87500000E+004 / PLOG / +1.00000000E+002 +2.22000000E+012 +1.60000000E-001 +1.99800000E+004 / !=========================================================================================================== !\SUBSPECIES: C2H5O2H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H5O2+HO2<=>C2H5O2H+O2 +1.75000000E+010 +0.00000000E+000 -3.27500000E+003 !\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING C2H5O2+CH2O<=>C2H5O2H+HCO +1.99000000E+012 +0.00000000E+000 +1.16600000E+004 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING C2H5O2+CH4<=>C2H5O2H+CH3 +1.24000000E+001 +3.69000000E+000 +2.13000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING C2H5O2+CH3OH<=>C2H5O2H+CH2OH +1.81000000E+012 +0.00000000E+000 +1.37100000E+004 !\Author: WARNING !\Ref: TSANG, JPC REF. DATA, 16 !\Comment: WARNING C2H5O2+H2<=>C2H5O2H+H +1.50000000E+014 +0.00000000E+000 +2.60300000E+004 !\Author: WARNING !\Ref: TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ C2H5O2H(+M)<=>C2H5O+OH(+M) +4.04972000E+019 -1.15300000E+000 +4.42504900E+004 !\Author: SP !\Ref: A.W.JASPER, S.J.KLIPPENSTEIN, L.B.HARDING, PROC.COMBUST.INST. 32(2009) 279-286 !\Comment: WARNING LOW / +3.80285000E+042 -7.50200000E+000 +4.67560970E+004 / TROE / +8.37500000E-001 +3.65620000E+004 +4.98800000E+002 +9.99000000E+003 / !=========================================================================================================== !\ENDSUBSPECIES: C2H5O2H !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H4O1-2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H4O1-2<=>CH3+HCO +3.63000000E+013 +0.00000000E+000 +5.72000000E+004 !\Author: WARNING !\Ref: LIFSHITZ ET AL. 1983 !\Comment: WARNING C2H4O1-2<=>CH3CHO +7.40700000E+012 +0.00000000E+000 +5.38000000E+004 !\Author: WARNING !\Ref: CURRAN, FIT TO NIST DATABASE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H4O1-2+H<=>C2H3O1-2+H2 +8.00000000E+013 +0.00000000E+000 +9.68000000E+003 !\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING C2H4O1-2+OH<=>C2H3O1-2+H2O +1.78000000E+013 +0.00000000E+000 +3.61000000E+003 !\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING C2H4O1-2+HO2<=>C2H3O1-2+H2O2 +1.13000000E+013 +0.00000000E+000 +3.04300000E+004 !\Author: WARNING !\Ref: ANALOGY WITH ETHENE !\Comment: WARNING C2H4O1-2+CH3<=>C2H3O1-2+CH4 +1.07000000E+012 +0.00000000E+000 +1.18300000E+004 !\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING C2H4O1-2+CH3O<=>C2H3O1-2+CH3OH +1.20000000E+011 +0.00000000E+000 +6.75000000E+003 !\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING C2H4O1-2+CH3O2<=>C2H3O1-2+CH3O2H +1.13000000E+013 +0.00000000E+000 +3.04300000E+004 !\Author: WARNING !\Ref: ANALOGY WITH ETHENE !\Comment: WARNING C2H4O1-2+C2H5O2<=>C2H3O1-2+C2H5O2H +1.13000000E+013 +0.00000000E+000 +3.04300000E+004 !\Author: WARNING !\Ref: ANALOGY WITH ETHENE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ C2H3O1-2<=>CH3CO +8.50000000E+014 +0.00000000E+000 +1.40000000E+004 !\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING C2H3O1-2<=>CH2CHO +1.00000000E+014 +0.00000000E+000 +1.40000000E+004 !\Author: WARNING !\Ref: BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984) !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H4O1-2 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H6 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H4 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3+H<=>C2H4 +1.24950000E+019 -1.59200000E+000 +1.96108900E+003 !\Author: ABS REFIT_ARAMCO BASIS !\Ref: S.J.KLIPPENSTEIN, L.B.HARDING, PHYS.CHEM.CHEM.PHYS. 1(1999) 989 !\Comment: BASIS FOR THE CHEMICALLY ACTIVATED PATHWAY PLOG / +1.00000000E-003 +1.19350000E+026 -5.02100000E+000 +3.08975700E+003 / PLOG / +1.00000000E-002 +1.05350000E+027 -5.00000000E+000 +3.07336400E+003 / PLOG / +1.00000000E-001 +2.10700000E+028 -5.08500000E+000 +3.48577200E+003 / PLOG / +1.00000000E+000 +8.82000000E+029 -5.23600000E+000 +5.08016400E+003 / PLOG / +1.00000000E+001 +3.62390000E+022 -2.79100000E+000 +2.63700500E+003 / PLOG / +1.00000000E+002 +1.24950000E+019 -1.59200000E+000 +1.96108900E+003 / C2H4(+M)<=>H2+H2CC(+M) +8.00000000E+012 +4.40000000E-001 +8.88000000E+004 !\Author: ABS GLARBORG_ET AL 2016_WANG !\Ref: WARNING !\Comment: WARNING !!LOW / +1.58000000E+051 -9.30000000E+000 +9.78000000E+004 / !\GRI 3 LOW / +7.00000000E+050 -9.31000000E+000 +9.99000000E+004 / !\GLARBORG_ET AL 2016_WANG TROE / +7.34500000E-001 +1.80000000E+002 +1.03500000E+003 +5.41700000E+003 / AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / CO2 / +2.0000 / H2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H4+O2<=>C2H3+HO2 +7.17000000E+013 +0.00000000E+000 +6.00100000E+004 !\Author: UB !\Ref: H.HUA, B.RUSCIC, B.S.WANG, CHEM. PHYS. 311(2005) 335-341 !\Comment: WARNING C2H4+H<=>C2H3+H2 +6.18900000E+006 +2.31000000E+000 +1.28299000E+004 !\Author: UB !\Ref: K.P.SOMERS PERSONAL COMMUNICATION WB97XD/CC-PVTZ//QCISD-T !\Comment: WARNING C2H4+OH<=>C2H3+H2O +1.34880000E-001 +4.19650000E+000 -8.65630000E+002 !\Author: UB !\Ref: J.P. SENOSIAIN, S.J. KLIPPENSTEIN, J.A. MILLER, J. PHYS. CHEM. A, 110(2006) 6960-6970 !\Comment: WARNING C2H4+HO2<=>C2H3+H2O2 +1.91400000E+003 +3.05900000E+000 +2.07986000E+004 !\Author: UB !\Ref: C3 NUIG CALCULATION J.M !\Comment: ADDED AS ANALOGY TO ABSTRACTION FROM PROPENE VINYL SITE INCREASED AX2 TO ACCOUNT FOR NO. H-ATOMS C2H4+CH3O<=>C2H3+CH3OH +1.20000000E+011 +0.00000000E+000 +6.75000000E+003 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING C2H4+CH3O2<=>C2H3+CH3O2H +3.82800000E+003 +3.05900000E+000 +2.07986000E+004 !\Author: UB !\Ref: ANALOGY TO C2H4+HO2 !\Comment: REDUCED BY FACTOR OF 2.5 RELATIVE TO HO2 'K' SIMILAR TO APPROACH IN C3H6 C2H4+C2H5O2<=>C2H3+C2H5O2H +3.82800000E+003 +3.05900000E+000 +2.07986000E+004 !\Author: UB !\Ref: ANALOGY TO C2H4+HO2 !\Comment: REDUCED BY FACTOR OF 2.5 RELATIVE TO HO2 'K' SIMILAR TO APPROACH IN C3H6 C2H4+CH3CO3<=>C2H3+CH3CO3H +1.13000000E+013 +0.00000000E+000 +3.04300000E+004 !\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING C2H4+CH3<=>C2H3+CH4 +9.75564000E+002 +2.94700000E+000 +1.51480000E+004 !\Author: UB !\Ref: J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727 !\Comment: WARNING DUP C2H4+CH3<=>C2H3+CH4 +8.12970000E-005 +4.41700000E+000 +8.83580000E+003 !\Author: UB !\Ref: J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727 !\Comment: WARNING DUP C2H4+C2H5<=>C2H3+C2H6 +4.87782000E+002 +2.94700000E+000 +1.51480000E+004 !\Author: UB !\Ref: J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727 !\Comment: ANALOGY TO ABSTRACTION BY CH3 DUP C2H4+C2H5<=>C2H3+C2H6 +4.06485000E-005 +4.41700000E+000 +8.83580000E+003 !\Author: UB !\Ref: J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727 !\Comment: ANALOGY TO ABSTRACTION BY CH3 DUP C2H4+C2H3OO<=>C2H3+C2H3OOH +3.82800000E+003 +3.05900000E+000 +2.07986000E+004 !\Author: UB !\Ref: ANALOGY TO C2H4+HO2 !\Comment: REDUCED BY FACTOR OF 2.5 RELATIVE TO HO2 'K' SIMILAR TO APPROACH IN C3H6 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ C2H4+O<=>CH3+HCO +5.70800000E+017 -1.71300000E+000 +2.88776000E+003 !\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING C2H4+O<=>CH3CO+H +8.41400000E+012 -4.81000000E-001 +1.95250000E+003 !\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING C2H4+O<=>CH2CHO+H +3.00500000E+010 +7.95000000E-001 +1.95253000E+003 !\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING C2H4+O<=>CH2+CH2O +5.77500000E+006 +1.99100000E+000 +2.85975000E+003 !\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING C2H4+O<=>CH2CO+H2 +2.11800000E+016 -1.61700000E+000 +2.85963000E+003 !\Author: UB !\Ref: X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ CH+CH4<=>C2H4+H +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134(1980). !\Comment: WARNING CH2(S)+CH3<=>C2H4+H +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV ESTIMATE. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ C2H4+OH<=>CH3+CH2O +2.76000000E+013 -5.00000000E-001 +1.14551000E+004 !\Author: WARNING !\Ref: SJK, J PHYS CHEM 110 2006 6960-6970 !\Comment: WARNING PLOG / +1.00000000E-002 +5.35000000E+000 +2.92000000E+000 -1.73270000E+003 / PLOG / +2.50000000E-002 +3.19000000E+001 +2.71000000E+000 -1.17230000E+003 / PLOG / +1.00000000E-001 +5.55000000E+002 +2.36000000E+000 -1.80800000E+002 / PLOG / +1.00000000E+000 +1.78000000E+005 +1.68000000E+000 +2.06050000E+003 / PLOG / +1.00000000E+001 +2.37000000E+009 +5.60000000E-001 +6.00670000E+003 / PLOG / +1.00000000E+002 +2.76000000E+013 -5.00000000E-001 +1.14551000E+004 / C2H4+OH<=>CH3CHO+H +6.80000000E+009 +8.10000000E-001 +1.38673000E+004 !\Author: WARNING !\Ref: SJK, J PHYS CHEM 110 2006 6960-6970 !\Comment: WARNING PLOG / +1.00000000E-002 +2.37000000E-007 +5.30000000E+000 -2.05060000E+003 / PLOG / +2.50000000E-002 +8.73000000E-005 +4.57000000E+000 -6.18000000E+002 / PLOG / +1.00000000E-001 +4.03000000E-001 +3.54000000E+000 +1.88170000E+003 / PLOG / +1.00000000E+000 +2.38000000E-002 +3.91000000E+000 +1.72270000E+003 / PLOG / +1.00000000E+001 +8.25000000E+008 +1.01000000E+000 +1.05073000E+004 / PLOG / +1.00000000E+002 +6.80000000E+009 +8.10000000E-001 +1.38673000E+004 / C2H4+OH<=>C2H3OH+H +8.55000000E+010 +7.50000000E-001 +1.14908000E+004 !\Author: WARNING !\Ref: SJK, J PHYS CHEM 110 2006 6960-6970 !\Comment: WARNING PLOG / +1.00000000E-002 +1.04000000E+004 +2.60000000E+000 +4.12100000E+003 / PLOG / +2.50000000E-002 +1.07000000E+004 +2.60000000E+000 +4.12900000E+003 / PLOG / +1.00000000E-001 +1.52000000E+004 +2.56000000E+000 +4.23830000E+003 / PLOG / +1.00000000E+000 +3.19000000E+005 +2.19000000E+000 +5.25560000E+003 / PLOG / +1.00000000E+001 +1.94000000E+008 +1.43000000E+000 +7.82880000E+003 / PLOG / +1.00000000E+002 +8.55000000E+010 +7.50000000E-001 +1.14908000E+004 / C2H4+OH<=>PC2H4OH +1.12000000E+026 -4.10100000E+000 +5.75700000E+003 !\Author: WARNING !\Ref: SJK, J PHYS CHEM 110 2006 6960-6970 !\Comment: WARNING PLOG / +1.00000000E-002 +1.74000000E+043 -1.04610000E+001 +7.69870000E+003 / PLOG / +2.50000000E-002 +3.25000000E+037 -8.62900000E+000 +5.21470000E+003 / PLOG / +1.00000000E-001 +1.84000000E+035 -7.75000000E+000 +4.90890000E+003 / PLOG / +1.00000000E+000 +2.56000000E+036 -7.75200000E+000 +6.94610000E+003 / PLOG / +1.00000000E+001 +3.70000000E+033 -6.57300000E+000 +7.60590000E+003 / PLOG / +1.00000000E+002 +1.12000000E+026 -4.10100000E+000 +5.75700000E+003 / !=========================================================================================================== !\SUBSPECIES: C2H3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H2+H(+M)<=>C2H3(+M) +1.71000000E+010 +1.26600000E+000 +2.70900000E+003 !\Author: WARNING !\Ref: MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !\Comment: WARNING LOW / +6.34600000E+031 -4.66400000E+000 +3.78000000E+003 / TROE / +7.88000000E-001 -1.02000000E+004 +1.00000000E-030 / AR / +0.7000 / N2 / +1.4000 / CO / +1.5000 / H2 / +2.0000 / CH4 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / HE/3.0/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3+O2<=>C2H3OO +3.41000000E+039 -8.04000000E+000 +1.43600000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +1.55000000E+024 -5.45000000E+000 +9.66200000E+003 / PLOG / +1.00000000E-002 +1.78000000E-009 +4.15000000E+000 -4.70700000E+003 / PLOG / +1.00000000E-001 +3.48000000E+056 -1.50100000E+001 +1.91600000E+004 / PLOG / +1.00000000E-001 +2.36000000E+022 -4.52000000E+000 +2.83900000E+003 / PLOG / +3.16000000E-001 +1.25000000E+064 -1.69700000E+001 +2.12900000E+004 / PLOG / +3.16000000E-001 +2.00000000E+026 -5.43000000E+000 +2.72500000E+003 / PLOG / +1.00000000E+000 +3.34000000E+061 -1.57900000E+001 +2.01500000E+004 / PLOG / +1.00000000E+000 +6.13000000E+028 -5.89000000E+000 +3.15400000E+003 / PLOG / +3.16000000E+000 +7.34000000E+053 -1.31100000E+001 +1.73000000E+004 / PLOG / +3.16000000E+000 +2.14000000E+029 -5.80000000E+000 +3.52000000E+003 / PLOG / +1.00000000E+001 +4.16000000E+048 -1.12100000E+001 +1.60000000E+004 / PLOG / +1.00000000E+001 +3.48000000E+028 -5.37000000E+000 +3.63600000E+003 / PLOG / +3.16000000E+001 +2.33000000E+043 -9.38000000E+000 +1.48100000E+004 / PLOG / +3.16000000E+001 +3.32000000E+027 -4.95000000E+000 +3.61000000E+003 / PLOG / +1.00000000E+002 +3.41000000E+039 -8.04000000E+000 +1.43600000E+004 / PLOG / +1.00000000E+002 +1.03000000E+027 -4.72000000E+000 +3.68000000E+003 / C2H3+O2<=>CHCHO+OH +1.65000000E+030 -5.35000000E+000 +1.84300000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +3.91000000E+011 -1.10000000E-001 +2.13100000E+003 / PLOG / +1.00000000E-002 +9.91000000E+011 -6.60000000E-001 -6.00000000E-001 / PLOG / +1.00000000E-001 +1.13000000E+009 +5.50000000E-001 +4.60000000E+001 / PLOG / +1.00000000E-001 +6.94000000E+014 -1.16000000E+000 +4.54200000E+003 / PLOG / +3.16000000E-001 +8.46000000E+008 +5.60000000E-001 +7.00000000E-001 / PLOG / +3.16000000E-001 +2.79000000E+013 -7.20000000E-001 +3.47900000E+003 / PLOG / +1.00000000E+000 +2.75000000E+014 -1.83000000E+000 +4.60000000E+000 / PLOG / +1.00000000E+000 +4.99000000E+011 -1.40000000E-001 +1.99500000E+003 / PLOG / +3.16000000E+000 +2.58000000E+020 -2.84000000E+000 +7.53000000E+003 / PLOG / +3.16000000E+000 +2.35000000E+010 +2.30000000E-001 +1.57300000E+003 / PLOG / +1.00000000E+001 +9.18000000E+014 -2.26000000E+000 -4.00000000E-001 / PLOG / +1.00000000E+001 +1.70000000E+014 -8.20000000E-001 +4.45000000E+003 / PLOG / +3.16000000E+001 +6.11000000E+025 -4.21000000E+000 +1.30500000E+004 / PLOG / +3.16000000E+001 +1.42000000E+011 +5.00000000E-002 +3.77400000E+003 / PLOG / +1.00000000E+002 +1.65000000E+030 -5.35000000E+000 +1.84300000E+004 / PLOG / +1.00000000E+002 +3.17000000E+011 -2.00000000E-002 +5.33800000E+003 / C2H3+O2<=>CH2CHO+O +9.27000000E+025 -3.80000000E+000 +1.39100000E+004 !\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +7.16000000E+020 -2.67000000E+000 +6.74200000E+003 / PLOG / +1.00000000E-002 +1.24000000E+010 +6.20000000E-001 -2.77600000E+002 / PLOG / +1.00000000E-001 +7.02000000E+020 -2.67000000E+000 +6.71300000E+003 / PLOG / +1.00000000E-001 +1.29000000E+010 +6.20000000E-001 -2.47700000E+002 / PLOG / +3.16000000E-001 +8.97000000E+020 -2.70000000E+000 +6.72400000E+003 / PLOG / +3.16000000E-001 +1.51000000E+010 +6.00000000E-001 -1.62500000E+002 / PLOG / +1.00000000E+000 +6.45000000E+020 -2.65000000E+000 +6.48900000E+003 / PLOG / +1.00000000E+000 +1.84000000E+010 +5.80000000E-001 +3.84000000E+001 / PLOG / +3.16000000E+000 +4.09000000E+020 -2.53000000E+000 +6.40600000E+003 / PLOG / +3.16000000E+000 +8.86000000E+009 +6.70000000E-001 +2.48000000E+002 / PLOG / +1.00000000E+001 +1.60000000E+023 -3.22000000E+000 +8.69700000E+003 / PLOG / +1.00000000E+001 +6.67000000E+009 +7.20000000E-001 +7.78100000E+002 / PLOG / +3.16000000E+001 +2.85000000E+025 -3.77000000E+000 +1.15300000E+004 / PLOG / +3.16000000E+001 +1.43000000E+009 +9.20000000E-001 +1.21900000E+003 / PLOG / +1.00000000E+002 +9.27000000E+025 -3.80000000E+000 +1.39100000E+004 / PLOG / +1.00000000E+002 +7.14000000E+007 +1.28000000E+000 +1.40100000E+003 / C2H3+O2<=>C2H2+HO2 +1.06000000E+017 -1.45000000E+000 +1.22300000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +1.08000000E+007 +1.28000000E+000 +3.32200000E+003 / PLOG / +1.00000000E-002 +4.76000000E+001 +2.75000000E+000 -7.96400000E+002 / PLOG / +1.00000000E-001 +7.75000000E+006 +1.33000000E+000 +3.21600000E+003 / PLOG / +1.00000000E-001 +5.16000000E+001 +2.73000000E+000 -7.68300000E+002 / PLOG / +3.16000000E-001 +1.21000000E+007 +1.27000000E+000 +3.31100000E+003 / PLOG / +3.16000000E-001 +5.55000000E+001 +2.73000000E+000 -6.58500000E+002 / PLOG / +1.00000000E+000 +2.15000000E+007 +1.19000000E+000 +3.36700000E+003 / PLOG / +1.00000000E+000 +4.60000000E+001 +2.76000000E+000 -4.92800000E+002 / PLOG / +3.16000000E+000 +1.13000000E+008 +1.00000000E+000 +3.69500000E+003 / PLOG / +3.16000000E+000 +3.75000000E+000 +3.07000000E+000 -6.01000000E+002 / PLOG / +1.00000000E+001 +1.31000000E+011 +1.20000000E-001 +5.87200000E+003 / PLOG / +1.00000000E+001 +5.48000000E+000 +3.07000000E+000 +8.57000000E+001 / PLOG / +3.16000000E+001 +1.19000000E+009 +8.20000000E-001 +5.61700000E+003 / PLOG / +3.16000000E+001 +4.47000000E+008 +0.00000000E+000 +9.55000000E+002 / PLOG / +1.00000000E+002 +1.06000000E+017 -1.45000000E+000 +1.22300000E+004 / PLOG / +1.00000000E+002 +2.02000000E+001 +2.94000000E+000 +1.84700000E+003 / C2H3+O2<=>CHOCHO+H +3.28000000E+031 -5.76000000E+000 +1.62500000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +4.79000000E+014 -1.03000000E+000 +9.12000000E+002 / PLOG / +1.00000000E-002 +2.80000000E-004 +4.04000000E+000 -7.01900000E+003 / PLOG / +1.00000000E-001 +5.03000000E+014 -1.04000000E+000 +9.22500000E+002 / PLOG / +1.00000000E-001 +3.45000000E-004 +4.01000000E+000 -6.97800000E+003 / PLOG / +3.16000000E-001 +6.43000000E+014 -1.07000000E+000 +9.82900000E+002 / PLOG / +3.16000000E-001 +9.73000000E-004 +3.89000000E+000 -6.76800000E+003 / PLOG / +1.00000000E+000 +3.73000000E+015 -1.29000000E+000 +1.44100000E+003 / PLOG / +1.00000000E+000 +4.98000000E-001 +3.15000000E+000 -5.49600000E+003 / PLOG / +3.16000000E+000 +2.44000000E+018 -2.13000000E+000 +3.23400000E+003 / PLOG / +3.16000000E+000 +1.34000000E+005 +1.67000000E+000 -2.93100000E+003 / PLOG / +1.00000000E+001 +1.30000000E+015 -1.09000000E+000 +2.39300000E+003 / PLOG / +1.00000000E+001 +4.50000000E+015 -3.08000000E+000 -4.83600000E+003 / PLOG / +3.16000000E+001 +3.57000000E+033 -6.50000000E+000 +1.49100000E+004 / PLOG / +3.16000000E+001 +3.84000000E+010 +2.20000000E-001 +9.41300000E+002 / PLOG / +1.00000000E+002 +3.28000000E+031 -5.76000000E+000 +1.62500000E+004 / PLOG / +1.00000000E+002 +2.75000000E+008 +8.30000000E-001 +8.57600000E+002 / C2H3+O2<=>CH2CO+OH +1.66000000E+010 +3.60000000E-001 +1.20100000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +8.66000000E+002 +2.41000000E+000 +6.06100000E+003 / PLOG / +1.00000000E-002 +1.82000000E-001 +3.12000000E+000 +1.33100000E+003 / PLOG / +1.00000000E-001 +8.91000000E+002 +2.41000000E+000 +6.07800000E+003 / PLOG / +1.00000000E-001 +2.07000000E-001 +3.11000000E+000 +1.38300000E+003 / PLOG / +3.16000000E-001 +9.43000000E+002 +2.40000000E+000 +6.11200000E+003 / PLOG / +3.16000000E-001 +2.71000000E-001 +3.08000000E+000 +1.49600000E+003 / PLOG / +1.00000000E+000 +1.06000000E+003 +2.39000000E+000 +6.18000000E+003 / PLOG / +1.00000000E+000 +5.26000000E-001 +3.01000000E+000 +1.77700000E+003 / PLOG / +3.16000000E+000 +1.09000000E+003 +2.38000000E+000 +6.17900000E+003 / PLOG / +3.16000000E+000 +1.37000000E+000 +2.90000000E+000 +2.22500000E+003 / PLOG / +1.00000000E+001 +1.39000000E+003 +2.36000000E+000 +6.07400000E+003 / PLOG / +1.00000000E+001 +4.19000000E-001 +2.93000000E+000 +2.05200000E+003 / PLOG / +3.16000000E+001 +2.49000000E+006 +1.42000000E+000 +8.48000000E+003 / PLOG / +3.16000000E+001 +1.19000000E-004 +4.21000000E+000 +2.04300000E+003 / PLOG / +1.00000000E+002 +1.66000000E+010 +3.60000000E-001 +1.20100000E+004 / PLOG / +1.00000000E+002 +1.30000000E-003 +3.97000000E+000 +3.41400000E+003 / C2H3+O2<=>CH2O+HCO +3.03000000E+033 -6.28000000E+000 +1.60000000E+004 !\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +2.77000000E+036 -7.60000000E+000 +1.26400000E+004 / PLOG / +1.00000000E-002 +5.04000000E+015 -1.28000000E+000 +5.15300000E+002 / PLOG / +1.00000000E-001 +2.70000000E+036 -7.60000000E+000 +1.26100000E+004 / PLOG / +1.00000000E-001 +5.10000000E+015 -1.28000000E+000 +5.13000000E+002 / PLOG / +3.16000000E-001 +2.17000000E+036 -7.57000000E+000 +1.24900000E+004 / PLOG / +3.16000000E-001 +5.34000000E+015 -1.29000000E+000 +5.20600000E+002 / PLOG / +1.00000000E+000 +3.03000000E+035 -7.32000000E+000 +1.18200000E+004 / PLOG / +1.00000000E+000 +6.76000000E+015 -1.31000000E+000 +6.45700000E+002 / PLOG / +3.16000000E+000 +1.59000000E+036 -7.47000000E+000 +1.24600000E+004 / PLOG / +3.16000000E+000 +1.05000000E+016 -1.36000000E+000 +1.06600000E+003 / PLOG / +1.00000000E+001 +5.76000000E+035 -7.20000000E+000 +1.34300000E+004 / PLOG / +1.00000000E+001 +2.84000000E+015 -1.18000000E+000 +1.42900000E+003 / PLOG / +3.16000000E+001 +3.54000000E+020 -2.57000000E+000 +5.57800000E+003 / PLOG / +3.16000000E+001 +1.14000000E+069 -1.92300000E+001 +1.47600000E+004 / PLOG / +1.00000000E+002 +3.03000000E+033 -6.28000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+010 +1.90000000E-001 +8.30600000E+002 / C2H3+O2=>CH2O+H+CO +7.07000000E+033 -6.28000000E+000 +1.60000000E+004 !\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +6.47000000E+036 -7.60000000E+000 +1.26400000E+004 / PLOG / +1.00000000E-002 +1.18000000E+016 -1.28000000E+000 +5.15300000E+002 / PLOG / +1.00000000E-001 +6.29000000E+036 -7.60000000E+000 +1.26100000E+004 / PLOG / +1.00000000E-001 +1.19000000E+016 -1.28000000E+000 +5.13000000E+002 / PLOG / +3.16000000E-001 +5.06000000E+036 -7.57000000E+000 +1.24900000E+004 / PLOG / +3.16000000E-001 +1.26000000E+016 -1.29000000E+000 +5.20600000E+002 / PLOG / +1.00000000E+000 +7.07000000E+035 -7.32000000E+000 +1.18200000E+004 / PLOG / +1.00000000E+000 +1.58000000E+016 -1.31000000E+000 +6.45700000E+002 / PLOG / +3.16000000E+000 +3.72000000E+036 -7.47000000E+000 +1.24600000E+004 / PLOG / +3.16000000E+000 +2.44000000E+016 -1.36000000E+000 +1.06600000E+003 / PLOG / +1.00000000E+001 +1.34000000E+036 -7.20000000E+000 +1.34300000E+004 / PLOG / +1.00000000E+001 +6.64000000E+015 -1.18000000E+000 +1.42900000E+003 / PLOG / +3.16000000E+001 +8.26000000E+020 -2.57000000E+000 +5.57800000E+003 / PLOG / +3.16000000E+001 +2.66000000E+069 -1.92300000E+001 +1.47600000E+004 / PLOG / +1.00000000E+002 +7.07000000E+033 -6.28000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+002 +1.09000000E+011 +1.90000000E-001 +8.30600000E+002 / C2H3+O2<=>CO+CH3O +5.79000000E+032 -6.45000000E+000 +1.68100000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +8.19000000E+018 -2.66000000E+000 +3.20100000E+003 / PLOG / +1.00000000E-002 +1.29000000E+009 +1.80000000E-001 -1.71700000E+003 / PLOG / +1.00000000E-001 +4.06000000E+014 -1.32000000E+000 +8.85800000E+002 / PLOG / +1.00000000E-001 +5.99000000E+011 -2.93000000E+000 -9.56400000E+003 / PLOG / +3.16000000E-001 +4.34000000E+014 -1.33000000E+000 +9.00600000E+002 / PLOG / +3.16000000E-001 +2.91000000E+011 -2.93000000E+000 -1.01200000E+004 / PLOG / +1.00000000E+000 +1.03000000E+011 -3.30000000E-001 -7.47800000E+002 / PLOG / +1.00000000E+000 +5.77000000E+021 -3.54000000E+000 +4.77200000E+003 / PLOG / +3.16000000E+000 +1.89000000E+012 -3.00000000E+000 -8.99500000E+003 / PLOG / +3.16000000E+000 +4.99000000E+015 -1.62000000E+000 +1.84900000E+003 / PLOG / +1.00000000E+001 +1.93000000E+024 -5.63000000E+000 +1.80000000E+000 / PLOG / +1.00000000E+001 +9.33000000E+016 -1.96000000E+000 +3.32400000E+003 / PLOG / +3.16000000E+001 +1.10000000E+018 -2.22000000E+000 +5.17800000E+003 / PLOG / +3.16000000E+001 +1.02000000E+072 -2.06900000E+001 +1.58600000E+004 / PLOG / +1.00000000E+002 +5.79000000E+032 -6.45000000E+000 +1.68100000E+004 / PLOG / +1.00000000E+002 +1.10000000E+009 +3.10000000E-001 +1.02400000E+003 / C2H3+O2<=>CO2+CH3 +1.21000000E+032 -6.32000000E+000 +1.61900000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +2.37000000E+035 -7.76000000E+000 +1.26300000E+004 / PLOG / +1.00000000E-002 +6.27000000E+013 -1.16000000E+000 +4.06300000E+002 / PLOG / +1.00000000E-001 +1.73000000E+035 -7.72000000E+000 +1.25200000E+004 / PLOG / +1.00000000E-001 +6.24000000E+013 -1.16000000E+000 +4.01400000E+002 / PLOG / +3.16000000E-001 +4.47000000E+034 -7.55000000E+000 +1.21400000E+004 / PLOG / +3.16000000E-001 +6.12000000E+013 -1.16000000E+000 +3.97000000E+002 / PLOG / +1.00000000E+000 +7.25000000E+031 -6.70000000E+000 +1.04400000E+004 / PLOG / +1.00000000E+000 +5.32000000E+013 -1.14000000E+000 +4.46700000E+002 / PLOG / +3.16000000E+000 +3.63000000E+035 -7.75000000E+000 +1.28300000E+004 / PLOG / +3.16000000E+000 +1.45000000E+014 -1.26000000E+000 +9.87700000E+002 / PLOG / +1.00000000E+001 +2.09000000E+035 -7.53000000E+000 +1.40500000E+004 / PLOG / +1.00000000E+001 +5.02000000E+013 -1.11000000E+000 +1.40900000E+003 / PLOG / +3.16000000E+001 +3.84000000E+018 -2.44000000E+000 +5.40800000E+003 / PLOG / +3.16000000E+001 +1.40000000E+070 -2.01100000E+001 +1.54300000E+004 / PLOG / +1.00000000E+002 +1.21000000E+032 -6.32000000E+000 +1.61900000E+004 / PLOG / +1.00000000E+002 +9.21000000E+008 +2.50000000E-001 +8.55300000E+002 / C2H3OO<=>CHCHO+OH +9.54000000E+195 -5.22700000E+001 +1.63500000E+005 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +3.64000000E+049 -1.21300000E+001 +6.74200000E+004 / PLOG / +1.00000000E-002 +1.17000000E+056 -1.48100000E+001 +6.07000000E+004 / PLOG / +1.00000000E-001 +1.44000000E+036 -9.92000000E+000 +4.12200000E+004 / PLOG / +1.00000000E-001 +2.32000000E+040 -9.39000000E+000 +5.04200000E+004 / PLOG / +3.16000000E-001 +4.18000000E+040 -1.05300000E+001 +4.36700000E+004 / PLOG / +3.16000000E-001 +1.61000000E+043 -9.99000000E+000 +5.02900000E+004 / PLOG / +1.00000000E+000 +3.79000000E+046 -1.07200000E+001 +5.19000000E+004 / PLOG / +1.00000000E+000 +2.33000000E+124 -3.67700000E+001 +7.01000000E+004 / PLOG / +3.16000000E+000 +1.60000000E+049 -1.12400000E+001 +5.41500000E+004 / PLOG / +3.16000000E+000 +1.88000000E+103 -2.94900000E+001 +6.54100000E+004 / PLOG / +1.00000000E+001 +2.38000000E+051 -1.16400000E+001 +5.69800000E+004 / PLOG / +1.00000000E+001 +5.96000000E+086 -2.38100000E+001 +6.21700000E+004 / PLOG / +3.16000000E+001 +2.00000000E+054 -1.22200000E+001 +6.18400000E+004 / PLOG / +3.16000000E+001 +1.51000000E+057 -1.39400000E+001 +5.53900000E+004 / PLOG / +1.00000000E+002 +9.54000000E+195 -5.22700000E+001 +1.63500000E+005 / PLOG / +1.00000000E+002 +1.79000000E+034 -6.40000000E+000 +5.00000000E+004 / C2H3OO<=>CH2CHO+O +4.30000000E+048 -1.03100000E+001 +5.60900000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +2.70000000E+180 -4.81900000E+001 +1.69300000E+005 / PLOG / +1.00000000E-002 +1.47000000E+030 -6.64000000E+000 +4.11100000E+004 / PLOG / +1.00000000E-001 +9.65000000E-012 +5.96000000E+000 +2.28900000E+004 / PLOG / +1.00000000E-001 +3.90000000E+038 -8.69000000E+000 +4.27700000E+004 / PLOG / +3.16000000E-001 +4.57000000E+047 -1.12100000E+001 +4.70500000E+004 / PLOG / +3.16000000E-001 +3.95000000E+022 -3.71000000E+000 +3.62700000E+004 / PLOG / +1.00000000E+000 +7.62000000E+081 -2.12800000E+001 +6.50800000E+004 / PLOG / +1.00000000E+000 +2.39000000E+033 -6.62000000E+000 +4.12800000E+004 / PLOG / +3.16000000E+000 +1.86000000E+068 -1.68300000E+001 +6.06800000E+004 / PLOG / +3.16000000E+000 +6.37000000E+031 -5.96000000E+000 +4.12600000E+004 / PLOG / +1.00000000E+001 +2.02000000E+055 -1.26900000E+001 +5.58400000E+004 / PLOG / +1.00000000E+001 +2.13000000E+029 -5.10000000E+000 +4.07100000E+004 / PLOG / +3.16000000E+001 +1.11000000E+053 -1.17900000E+001 +5.66900000E+004 / PLOG / +3.16000000E+001 +4.66000000E+027 -4.50000000E+000 +4.05300000E+004 / PLOG / +1.00000000E+002 +4.30000000E+048 -1.03100000E+001 +5.60900000E+004 / PLOG / +1.00000000E+002 +5.99000000E+025 -3.85000000E+000 +4.01200000E+004 / C2H3OO<=>CHOCHO+H +1.30000000E+032 -5.92000000E+000 +4.06600000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +6.41000000E+080 -2.22000000E+001 +5.17500000E+004 / PLOG / +1.00000000E-002 +1.19000000E+028 -6.01000000E+000 +2.87400000E+004 / PLOG / +1.00000000E-001 +3.31000000E+065 -1.70100000E+001 +4.80900000E+004 / PLOG / +1.00000000E-001 +1.40000000E+025 -4.80000000E+000 +2.89400000E+004 / PLOG / +3.16000000E-001 +5.98000000E+051 -1.26200000E+001 +4.30000000E+004 / PLOG / +3.16000000E-001 +2.91000000E+020 -3.29000000E+000 +2.75500000E+004 / PLOG / +1.00000000E+000 +1.48000000E+044 -1.01200000E+001 +4.07900000E+004 / PLOG / +1.00000000E+000 +1.58000000E+019 -2.82000000E+000 +2.76200000E+004 / PLOG / +3.16000000E+000 +1.26000000E+059 -1.43300000E+001 +5.13900000E+004 / PLOG / +3.16000000E+000 +1.93000000E+022 -3.54000000E+000 +2.99800000E+004 / PLOG / +1.00000000E+001 +4.93000000E+026 -4.67000000E+000 +3.43200000E+004 / PLOG / +1.00000000E+001 +7.51000000E+029 -5.75000000E+000 +3.44900000E+004 / PLOG / +3.16000000E+001 +2.06000000E+033 -6.38000000E+000 +3.95200000E+004 / PLOG / +3.16000000E+001 +7.14000000E+061 -1.61600000E+001 +4.32800000E+004 / PLOG / +1.00000000E+002 +1.30000000E+032 -5.92000000E+000 +4.06600000E+004 / PLOG / +1.00000000E+002 +1.14000000E+019 -2.56000000E+000 +2.96700000E+004 / C2H3OO<=>CH2CO+OH +9.08000000E+035 -7.21000000E+000 +5.75500000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +1.15000000E+047 -1.22800000E+001 +7.53300000E+004 / PLOG / +1.00000000E-002 +2.31000000E+002 -7.30000000E-001 +2.57100000E+004 / PLOG / +1.00000000E-001 +8.43000000E+009 -2.06000000E+000 +3.37200000E+004 / PLOG / +1.00000000E-001 +1.83000000E-023 +7.84000000E+000 +2.01900000E+004 / PLOG / +3.16000000E-001 +6.06000000E+004 +1.70000000E-001 +3.42200000E+004 / PLOG / +3.16000000E-001 +3.82000000E+063 -2.04400000E+001 +4.34200000E+004 / PLOG / +1.00000000E+000 +1.51000000E+019 -3.61000000E+000 +4.30600000E+004 / PLOG / +1.00000000E+000 +3.18000000E+027 -7.76000000E+000 +3.72300000E+004 / PLOG / +3.16000000E+000 +2.13000000E+033 -7.39000000E+000 +5.16100000E+004 / PLOG / +3.16000000E+000 +2.32000000E-005 +3.47000000E+000 +3.15600000E+004 / PLOG / +1.00000000E+001 +4.44000000E+036 -7.99000000E+000 +5.46800000E+004 / PLOG / +1.00000000E+001 +1.06000000E-001 +2.64000000E+000 +3.41600000E+004 / PLOG / +3.16000000E+001 +1.19000000E+037 -7.80000000E+000 +5.64600000E+004 / PLOG / +3.16000000E+001 +5.62000000E+002 +1.70000000E+000 +3.64500000E+004 / PLOG / +1.00000000E+002 +9.08000000E+035 -7.21000000E+000 +5.75500000E+004 / PLOG / +1.00000000E+002 +1.11000000E+007 +5.20000000E-001 +3.86700000E+004 / C2H3OO<=>CH2O+HCO +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +1.66000000E+174 -5.55200000E+001 +6.03200000E+004 / PLOG / +1.00000000E-002 +2.27000000E+035 -7.97000000E+000 +3.12800000E+004 / PLOG / +1.00000000E-001 +9.03000000E+066 -1.72500000E+001 +4.81200000E+004 / PLOG / +1.00000000E-001 +2.08000000E+026 -4.96000000E+000 +2.87800000E+004 / PLOG / +3.16000000E-001 +1.82000000E+043 -9.87000000E+000 +3.79600000E+004 / PLOG / +3.16000000E-001 +1.45000000E+020 -3.08000000E+000 +2.66300000E+004 / PLOG / +1.00000000E+000 +8.64000000E+033 -6.88000000E+000 +3.43700000E+004 / PLOG / +1.00000000E+000 +1.06000000E+130 -3.93800000E+001 +5.47000000E+004 / PLOG / +3.16000000E+000 +7.29000000E+171 -4.35300000E+001 +1.91900000E+005 / PLOG / +3.16000000E+000 +2.35000000E+034 -6.87000000E+000 +3.57000000E+004 / PLOG / +1.00000000E+001 +1.03000000E+032 -6.06000000E+000 +3.55000000E+004 / PLOG / +1.00000000E+001 +2.18000000E+175 -5.37800000E+001 +6.85000000E+004 / PLOG / +3.16000000E+001 +1.85000000E+034 -6.57000000E+000 +3.85100000E+004 / PLOG / +3.16000000E+001 +1.07000000E+185 -5.42200000E+001 +8.89900000E+004 / PLOG / +1.00000000E+002 +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+002 +1.81000000E+000 +1.81000000E+004 / C2H3OO=>CH2O+H+CO +1.33000000E+030 -5.19000000E+000 +3.68000000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +3.88000000E+174 -5.55200000E+001 +6.03200000E+004 / PLOG / +1.00000000E-002 +5.29000000E+035 -7.97000000E+000 +3.12800000E+004 / PLOG / +1.00000000E-001 +2.11000000E+067 -1.72500000E+001 +4.81200000E+004 / PLOG / +1.00000000E-001 +4.85000000E+026 -4.96000000E+000 +2.87800000E+004 / PLOG / +3.16000000E-001 +4.26000000E+043 -9.87000000E+000 +3.79600000E+004 / PLOG / +3.16000000E-001 +3.37000000E+020 -3.08000000E+000 +2.66300000E+004 / PLOG / +1.00000000E+000 +2.02000000E+034 -6.88000000E+000 +3.43700000E+004 / PLOG / +1.00000000E+000 +2.46000000E+130 -3.93800000E+001 +5.47000000E+004 / PLOG / +3.16000000E+000 +1.70000000E+172 -4.35300000E+001 +1.91900000E+005 / PLOG / +3.16000000E+000 +5.49000000E+034 -6.87000000E+000 +3.57000000E+004 / PLOG / +1.00000000E+001 +2.40000000E+032 -6.06000000E+000 +3.55000000E+004 / PLOG / +1.00000000E+001 +5.09000000E+175 -5.37800000E+001 +6.85000000E+004 / PLOG / +3.16000000E+001 +4.32000000E+034 -6.57000000E+000 +3.85100000E+004 / PLOG / +3.16000000E+001 +2.49000000E+185 -5.42200000E+001 +8.89900000E+004 / PLOG / +1.00000000E+002 +1.33000000E+030 -5.19000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+002 +1.09000000E+003 +1.81000000E+000 +1.81000000E+004 / C2H3OO=CO+CH3O 1.60E+04 1.676 22805.65 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / 1.00E-02 5.20E+33 -7.920 31320 / PLOG / 1.00E-02 2.31E+129 -41.860 45850 / PLOG / 1.00E-01 1.26E+98 -27.090 64060 / PLOG / 1.00E-01 2.42E+28 -5.990 30540 / PLOG / 3.16E-01 1.80E+33 -7.270 33760 / PLOG / 3.16E-01 8.69E-50 16.630 -3900 / PLOG / 1.00E+00 3.83E+33 -7.200 35100 / PLOG / 1.00E+00 1.19E-39 13.610 -1317 / PLOG / 3.16E+00 1.28E+79 -19.610 74870 / PLOG / 3.16E+00 8.80E+86 -23.080 61010 / PLOG / 1.00E+01 4.07E+32 -6.620 37210 / PLOG / 1.00E+01 1.27E+03 1.440 18660 / PLOG / 3.16E+01 6.86E+44 -10.040 47030 / PLOG / 3.16E+01 1.97E+17 -2.230 28590 / !DONG 1027 REFIT CONVERGE!PLOG / 1.00E+02 -1.07E+04 1.330 15620 / !DONG 1027 REFIT CONVERGE!PLOG / 1.00E+02 1.16E-07 4.810 12010 / PLOG / 1.00E+02 8.18E-07 4.747 19711.98 / ! fit btw. 500 and 2000 K with MAE of 76%, 40% PLOG / 1.00E+02 1.60E+04 1.676 22805.65 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH_RH !___________________________________________________________________________________________________________ C2H3+H<=>C2H2+H2 +4.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: ABS !\Ref: !MONKS PS NESBITT FL PAYNE WA SCANLON M STIEF LJ SHALLCROSS DE JPC 99 !\Comment: WARNING C2H3+H<=>H2CC+H2 +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: ABS !\Ref: USC ESTIMATE !\Comment: WARNING C2H3+OH<=>C2H3OH +3.01100000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: PRODUCT CHANGED BASED ON G.X.LIU, ET AL. CHEM. J. CHIN. UNIV. 23(2002) 1147-1150 C2H3+CH3<=>C2H2+CH4 +2.05000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: A. FAHR ET AL. J. PHYS. CHEM. 95(1991) 3218-3224 !\Comment: WARNING C2H3+C2H3<=>C2H2+C2H4 +1.45000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: A. FAHR ET AL. J. PHYS. CHEM. 95(1991) 3218-3224 !\Comment: WARNING C2H3+HO2=>CH2CHO+OH +3.01100000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: W.TSANG, R.F.HAMPSON, J. PHYS. CHEM. REF. DATA, 15(1986) !\Comment: WARNING C2H3+O<=>CH2CHO +1.03000000E+013 +2.00000000E-001 -4.27000000E+002 !\Author: UB !\Ref: L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST. 30(2005) 985-993 !\Comment: WARNING C2H3+O<=>C2H2+OH +1.03000000E+012 +2.00000000E-001 -4.27000000E+002 !\Author: UB !\Ref: L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST. 30(2005) 985-993 !\Comment: WARNING C2H3+HCO<=>C2H4+CO +9.03300000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H3 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H3OOH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3OOH<=>CH2CHO+OH +2.22000000E+017 -4.20000000E-001 +4.46220000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E+000 +2.00000000E+035 -6.70000000E+000 +4.74500000E+004 / PLOG / +1.00000000E+001 +1.12000000E+028 -4.15000000E+000 +4.61900000E+004 / PLOG / +5.00000000E+001 +2.80000000E+026 -3.50000000E+000 +4.63400000E+004 / PLOG / +1.00000000E+002 +2.22000000E+017 -4.20000000E-001 +4.46220000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H3OOH+H<=>C2H3OO+H2 +4.30000000E+010 +0.00000000E+000 +1.86000000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OOH+H<=>CH2CHO+H2O +1.20000000E+010 +0.00000000E+000 +1.86000000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OOH+O<=>C2H3OO+OH +8.70000000E+012 +0.00000000E+000 +4.75000000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OOH+OH<=>C2H3OO+H2O +1.10000000E+012 +0.00000000E+000 -4.37000000E+002 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OOH+HO2<=>C2H3OO+H2O2 +4.10000000E+004 +2.50000000E+000 +1.02060000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONMISC !___________________________________________________________________________________________________________ C2H3OO+H<=>CH2CHO+OH +9.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+O<=>CH2CHO+O2 +1.60000000E+013 +0.00000000E+000 -1.45000000E+002 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+OH<=>C2H3OH+O2 +2.00000000E+015 -6.00000000E-001 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+OH<=>CH2CHO+HO2 +4.00000000E+011 +6.00000000E-001 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OOH+O2=C2H3OO+HO2 +9.00000000E+013 +0.00000000E+000 +4.04000000E+004 !\Author: SP !GK_RATE_ESTIAMTES BASED ON SWW ANALYSIS.. GK ! ! !\Ref: WARNING !\Comment: WARNING C2H3OO+CO<=>CH2CHO+CO2 +1.60000000E+005 +2.18000000E+000 +1.79400000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+CH3<=>CH2CHO+CH3O +5.10000000E+012 +0.00000000E+000 -1.41100000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+CH4<=>C2H3OOH+CH3 +4.70000000E+004 +2.50000000E+000 +2.10000000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+CH3OH<=>C2H3OOH+CH2OH +4.00000000E+013 +0.00000000E+000 +1.94000000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+CH2O<=>C2H3OOH+HCO +4.10000000E+004 +2.50000000E+000 +1.02060000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H3OO+C2H6<=>C2H3OOH+C2H5 +8.60000000E+000 +3.76000000E+000 +1.72000000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H3OOH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CHCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONMISC !___________________________________________________________________________________________________________ CHCHO+H<=>CH2CO+H +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING CHCHO+O2=>CO2+H+HCO +4.80E+03 2.882 -1621.672!\Author: sp !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: BR increased CHCHO+O2<=>CHOCHO+O +1.02E+06 2.42E+00 1606.686!\Author: sp !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CHCHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CHOCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CHOCHO<=>CH2O+CO +5.50000000E+056 -1.26000000E+001 +7.99640000E+004 !\Author: UB !\Ref: G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533 !\Comment: WARNING PLOG / +9.86900000E-003 +4.20000000E+053 -1.25000000E+001 +7.08450000E+004 / PLOG / +4.93500000E-002 +5.10000000E+054 -1.26000000E+001 +7.30120000E+004 / PLOG / +9.86900000E-002 +1.00000000E+055 -1.26000000E+001 +7.38770000E+004 / PLOG / +4.93500000E-001 +4.50000000E+055 -1.26000000E+001 +7.58690000E+004 / PLOG / +9.86900000E-001 +8.00000000E+055 -1.26000000E+001 +7.67130000E+004 / PLOG / +4.93500000E+000 +1.10000000E+056 -1.22000000E+001 +7.76430000E+004 / PLOG / +9.86900000E+000 +5.50000000E+056 -1.26000000E+001 +7.99640000E+004 / CHOCHO<=>HCOH+CO +5.70000000E+059 -1.33000000E+001 +8.35390000E+004 !\Author: UB !\Ref: G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533 !\Comment: WARNING PLOG / +9.86900000E-003 +8.40000000E+052 -1.26000000E+001 +7.23930000E+004 / PLOG / +4.93500000E-002 +8.30000000E+054 -1.29000000E+001 +7.51130000E+004 / PLOG / +9.86900000E-002 +4.40000000E+055 -1.30000000E+001 +7.62570000E+004 / PLOG / +4.93500000E-001 +1.30000000E+057 -1.32000000E+001 +7.88510000E+004 / PLOG / +9.86900000E-001 +2.60000000E+057 -1.32000000E+001 +7.97540000E+004 / PLOG / +4.93500000E+000 +1.00000000E+057 -1.29000000E+001 +8.11610000E+004 / PLOG / +9.86900000E+000 +5.70000000E+059 -1.33000000E+001 +8.35390000E+004 / CHOCHO=>CO+CO+H2 +3.40000000E+059 -1.33000000E+001 +8.42940000E+004 !\Author: UB !\Ref: G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533 !\Comment: WARNING PLOG / +9.86900000E-003 +6.00000000E+051 -1.21000000E+001 +7.18540000E+004 / PLOG / +4.93500000E-002 +1.40000000E+054 -1.25000000E+001 +7.47510000E+004 / PLOG / +9.86900000E-002 +1.80000000E+055 -1.27000000E+001 +7.61370000E+004 / PLOG / +4.93500000E-001 +1.30000000E+057 -1.30000000E+001 +7.89720000E+004 / PLOG / +9.86900000E-001 +6.10000000E+057 -1.31000000E+001 +8.01470000E+004 / PLOG / +4.93500000E+000 +5.80000000E+057 -1.29000000E+001 +8.18710000E+004 / PLOG / +9.86900000E+000 +3.40000000E+059 -1.33000000E+001 +8.42940000E+004 / CHOCHO<=>HCO+HCO +3.00000000E+060 -1.33000000E+001 +8.89930000E+004 !\Author: UB !\Ref: G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533 !\Comment: WARNING PLOG / +9.86900000E-003 +1.00000000E+042 -9.70000000E+000 +7.35340000E+004 / PLOG / +4.93500000E-002 +6.00000000E+048 -1.11000000E+001 +7.74620000E+004 / PLOG / +9.86900000E-002 +1.70000000E+051 -1.16000000E+001 +7.91110000E+004 / PLOG / +4.93500000E-001 +5.30000000E+055 -1.25000000E+001 +8.27740000E+004 / PLOG / +9.86900000E-001 +1.90000000E+057 -1.28000000E+001 +8.43210000E+004 / PLOG / +4.93500000E+000 +2.20000000E+059 -1.31000000E+001 +8.72580000E+004 / PLOG / +9.86900000E+000 +3.00000000E+060 -1.33000000E+001 +8.89930000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTIONLUMPED !___________________________________________________________________________________________________________ CHOCHO+OH=>HCO+CO+H2O +6.13299000E+004 +2.65000000E+000 -4.58640000E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING CHOCHO+O=>HCO+CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: UB !\Ref: ANALOGY TO CH3CHO+O<=>CH3CO+OH !\Comment: WARNING CHOCHO+HO2=>HCO+CO+H2O2 1.700E+13 0.000 1.629E+04!\Author: sp\Ref: ANALOGY TO CH3CHO+HO2<=>CH3CO+H2O2 !\Comment: CHOCHO+HO2=>HOCHO+CO+OH +3.30000000E-004 +3.99500000E+000 +3.00000000E+002 !\Author: UB !\Ref: G. DA SILVA J. PHYS. CHEM. A, 115(2011) 191-197 !\Comment: WARNING CHOCHO+O2=>HCO+CO+HO2 +3.01000000E+013 +0.00000000E+000 +3.91500000E+004 !\Author: UB !\Ref: ANALOGY TO CH3CHO+O2<=>CH3CO+HO2 !\Comment: WARNING CHOCHO+H<=>CH2O+HCO +5.40000000E+013 +0.00000000E+000 +4.30000000E+003 !\Author: UB !\Ref: M. COLBERG, G. FRIEDRICHS, J. PHYS. CHEM. A, 110(2006) 160-170 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CHOCHO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H4 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO2 !___________________________________________________________________________________________________________ C2H2+O2<=>HCO+HCO +6.10000000E+012 +0.00000000E+000 +5.32500000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING DUP C2H2+O2<=>HCO+HCO +1.70000000E+007 +1.67000000E+000 +7.09600000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H+H2<=>H+C2H2 +4.10000000E+005 +2.39000000E+000 +8.64000000E+002 !\Author: UB !\Ref: L.B. HARDING ET AL. J. CHEM. PHYS. 76, 10(1982) 5172 !\Comment: WARNING C2H2+OH<=>C2H+H2O +2.63200000E+006 +2.14000000E+000 +1.70600000E+004 !\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H+H(+M)<=>C2H2(+M) +2.25000000E+013 +3.20000000E-001 +0.00000000E+000 !\Author: UB !\Ref: L.B.HARDING, Y.GEORGIEVSKII, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A. 109(2005) 4646-4656 !\Comment: WARNING LOW / +3.75000000E+033 -4.80000000E+000 +1.90000000E+003 / TROE / +6.46000000E-001 +1.32000000E+002 +1.31500000E+003 +5.56600000E+003 / AR / +0.7000 / HE / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C2H2(+M)<=>H2CC(+M) +8.00000000E+014 -5.20000000E-001 +5.07500000E+004 !\Author: WARNING !\Ref: 99 LAS / WA !\Comment: WARNING LOW / +2.45000000E+015 -6.40000000E-001 +4.97000000E+004 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H4 / +2.5000 / C2H2 / +2.5000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHCO !___________________________________________________________________________________________________________ C2H2+HCO<=>C2H3+CO +1.00000000E+007 +2.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: GRI 3.0 AND USC II !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONCH3O2 !___________________________________________________________________________________________________________ C2H2+CH3O2<=>CH2O+CH2CHO +4.45800000E-003 +4.30100000E+000 +9.04302000E+003 !\Author: UB !\Ref: K EST. BASED ON TOTAL K FOR C2H2+HO2, P'S BASED ON ADD-ISOM-BETA-S !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ C2H2+OH<=>HCCOH+H +7.34700000E+006 +1.89000000E+000 +1.36000000E+004 !\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING PLOG / +1.00000000E-002 +2.80000000E+005 +2.28000000E+000 +1.24200000E+004 / PLOG / +2.50000000E-002 +7.46700000E+005 +2.16000000E+000 +1.25500000E+004 / PLOG / +1.00000000E-001 +1.77600000E+006 +2.04000000E+000 +1.26700000E+004 / PLOG / +1.00000000E+000 +2.41500000E+006 +2.00000000E+000 +1.27100000E+004 / PLOG / +1.00000000E+001 +3.21000000E+006 +1.97000000E+000 +1.28100000E+004 / PLOG / +1.00000000E+002 +7.34700000E+006 +1.89000000E+000 +1.36000000E+004 / C2H2+OH<=>CH2CO+H +1.45700000E+004 +2.45000000E+000 +4.47700000E+003 !\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING PLOG / +1.00000000E-002 +1.57800000E+003 +2.56000000E+000 -8.44500000E+002 / PLOG / +2.50000000E-002 +1.51800000E+004 +2.28000000E+000 -2.92100000E+002 / PLOG / +1.00000000E-001 +3.01700000E+005 +1.92000000E+000 +5.98100000E+002 / PLOG / +1.00000000E+000 +7.52800000E+006 +1.55000000E+000 +2.10600000E+003 / PLOG / +1.00000000E+001 +5.10100000E+006 +1.65000000E+000 +3.40000000E+003 / PLOG / +1.00000000E+002 +1.45700000E+004 +2.45000000E+000 +4.47700000E+003 / C2H2+OH<=>CH3+CO +8.25000000E+005 +1.77000000E+000 +4.69700000E+003 !\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING PLOG / +1.00000000E-002 +4.75700000E+005 +1.68000000E+000 -3.29800000E+002 / PLOG / +2.50000000E-002 +4.37200000E+006 +1.40000000E+000 +2.26500000E+002 / PLOG / +1.00000000E-001 +7.64800000E+007 +1.05000000E+000 +1.11500000E+003 / PLOG / +1.00000000E+000 +1.27700000E+009 +7.30000000E-001 +2.57900000E+003 / PLOG / +1.00000000E+001 +4.31200000E+008 +9.20000000E-001 +3.73600000E+003 / PLOG / +1.00000000E+002 +8.25000000E+005 +1.77000000E+000 +4.69700000E+003 / C2H2+OH<=>C2H2OH +6.20000000E+020 -2.80000000E+000 +2.83100000E+003 !\Author: WARNING !\Ref: SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !\Comment: WARNING PLOG / +1.00000000E-002 +2.90000000E+064 -1.85700000E+001 +1.00090000E+004 / PLOG / +1.00000000E-002 +2.60000000E+033 -7.36000000E+000 +6.39200000E+003 / PLOG / +2.50000000E-002 +4.70000000E+059 -1.68700000E+001 +9.08700000E+003 / PLOG / +2.50000000E-002 +4.40000000E+032 -7.02000000E+000 +5.93300000E+003 / PLOG / +1.00000000E-001 +1.20000000E+028 -5.56000000E+000 +3.72400000E+003 / PLOG / +1.00000000E-001 +6.40000000E+042 -9.96000000E+000 +1.17370000E+004 / PLOG / +1.00000000E+000 +1.90000000E+044 -1.13800000E+001 +6.29900000E+003 / PLOG / +1.00000000E+000 +3.50000000E+031 -6.20000000E+000 +6.63500000E+003 / PLOG / +1.00000000E+001 +1.50000000E+024 -4.06000000E+000 +3.26100000E+003 / PLOG / +1.00000000E+001 +4.50000000E+031 -5.92000000E+000 +8.76100000E+003 / PLOG / +1.00000000E+002 +6.20000000E+020 -2.80000000E+000 +2.83100000E+003 / PLOG / +1.00000000E+002 +1.60000000E+029 -4.91000000E+000 +9.73400000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ C2H2+O<=>CH2+CO +7.39500000E+008 +1.28000000E+000 +2.47200000E+003 !\Author: SP !\Ref: NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\Comment: WARNING C2H2+O<=>HCCO+H +2.95800000E+009 +1.28000000E+000 +2.47200000E+003 !\Author: SP !\Ref: NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\Comment: WARNING C2H2+O<=>CHCHO +3.80000000E+044 -9.63000000E+000 +3.76000000E+004 !\Author: UB !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: ANALOGY TO THE DECOMPOSITION OF ALLYL RADICAL !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHO2 !___________________________________________________________________________________________________________ C2H2+HO2<=>CHCHO+OH +1.45000000E+011 +4.80000000E-001 +1.77300000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !PLOG / +1.00000000E-002 +5.49000000E+009 +9.10000000E-001 +1.85000000E+004 / !PLOG / +1.00000000E-002 +2.41000000E+007 +1.54000000E+000 +1.46900000E+004 / !PLOG / +1.00000000E-001 +5.93000000E+009 +9.00000000E-001 +1.85500000E+004 / !PLOG / +1.00000000E-001 +2.48000000E+007 +1.54000000E+000 +1.47000000E+004 / !PLOG / +3.16000000E-001 +6.80000000E+009 +8.80000000E-001 +1.86400000E+004 / !PLOG / +3.16000000E-001 +2.63000000E+007 +1.54000000E+000 +1.47300000E+004 / !PLOG / +1.00000000E+000 +1.56000000E+010 +7.70000000E-001 +1.90400000E+004 / !PLOG / +1.00000000E+000 +2.50000000E+007 +1.56000000E+000 +1.47900000E+004 / !PLOG / +3.16000000E+000 +3.48000000E+009 +9.90000000E-001 +1.88100000E+004 / !PLOG / +3.16000000E+000 +1.47000000E+008 +1.32000000E+000 +1.50900000E+004 / !PLOG / +1.00000000E+001 +5.39000000E+010 +6.10000000E-001 +2.07400000E+004 / !PLOG / +1.00000000E+001 +1.61000000E+008 +1.36000000E+000 +1.54200000E+004 / !PLOG / +3.16000000E+001 +3.70000000E+008 +1.23000000E+000 +1.59600000E+004 / !PLOG / +3.16000000E+001 +1.67000000E+007 +1.59000000E+000 +1.59100000E+004 / !PLOG / +1.00000000E+002 +1.45000000E+011 +4.80000000E-001 +1.77300000E+004 / !PLOG / +1.00000000E+002 +7.21000000E+006 +1.73000000E+000 +1.60200000E+004 / ! PLOG / 1.00E-02 4.22E+09 9.10E-01 1.85E+04 / PLOG / 1.00E-02 1.85E+07 1.54E+00 1.47E+04 / PLOG / 1.00E-01 4.56E+09 9.00E-01 1.86E+04 / PLOG / 1.00E-01 1.91E+07 1.54E+00 1.47E+04 / PLOG / 3.16E-01 5.23E+09 8.80E-01 1.86E+04 / PLOG / 3.16E-01 2.02E+07 1.54E+00 1.47E+04 / PLOG / 1.00E+00 1.20E+10 7.70E-01 1.90E+04 / PLOG / 1.00E+00 1.92E+07 1.56E+00 1.48E+04 / PLOG / 3.16E+00 2.68E+09 9.90E-01 1.88E+04 / PLOG / 3.16E+00 1.13E+08 1.32E+00 1.51E+04 / PLOG / 1.00E+01 4.15E+10 6.10E-01 2.07E+04 / PLOG / 1.00E+01 1.24E+08 1.36E+00 1.54E+04 / PLOG / 3.16E+01 2.85E+08 1.23E+00 1.60E+04 / PLOG / 3.16E+01 1.28E+07 1.59E+00 1.59E+04 / PLOG / 1.00E+02 1.12E+11 4.80E-01 1.77E+04 / PLOG / 1.00E+02 5.55E+06 1.73E+00 1.60E+04 / C2H2+HO2<=>CH2CHO+O +5.78000000E+018 -2.09000000E+000 +2.43500000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +5.50000000E+006 +1.19000000E+000 +1.28800000E+004 / PLOG / +1.00000000E-002 +2.94000000E-004 +4.16000000E+000 +7.73600000E+003 / PLOG / +1.00000000E-001 +1.16000000E+008 +7.70000000E-001 +1.36000000E+004 / PLOG / +1.00000000E-001 +6.14000000E-003 +3.81000000E+000 +8.39400000E+003 / PLOG / +3.16000000E-001 +1.20000000E+007 +1.09000000E+000 +1.30500000E+004 / PLOG / +3.16000000E-001 +5.44000000E-004 +4.09000000E+000 +8.04400000E+003 / PLOG / +1.00000000E+000 +3.02000000E+007 +9.80000000E-001 +1.33100000E+004 / PLOG / +1.00000000E+000 +2.48000000E-004 +4.19000000E+000 +8.20300000E+003 / PLOG / +3.16000000E+000 +1.98000000E+074 -1.63300000E+001 +1.09200000E+005 / PLOG / +3.16000000E+000 +6.57000000E+004 +1.85000000E+000 +1.23600000E+004 / PLOG / +1.00000000E+001 +7.50000000E+014 -1.17000000E+000 +1.83500000E+004 / PLOG / +1.00000000E+001 +2.92000000E-001 +3.38000000E+000 +1.05900000E+004 / PLOG / +3.16000000E+001 +8.63000000E+018 -2.27000000E+000 +2.22300000E+004 / PLOG / +3.16000000E+001 +1.95000000E+000 +3.17000000E+000 +1.17400000E+004 / PLOG / +1.00000000E+002 +5.78000000E+018 -2.09000000E+000 +2.43500000E+004 / PLOG / +1.00000000E+002 +1.10000000E-001 +3.52000000E+000 +1.19800000E+004 / C2H2+HO2<=>CHOCHO+H +5.91000000E+021 -3.32000000E+000 +2.50300000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +8.51000000E+007 +4.80000000E-001 +1.17200000E+004 / PLOG / +1.00000000E-002 +2.43000000E-006 +4.43000000E+000 +5.57800000E+003 / PLOG / +1.00000000E-001 +7.43000000E+007 +5.00000000E-001 +1.16900000E+004 / PLOG / +1.00000000E-001 +2.00000000E-006 +4.45000000E+000 +5.56400000E+003 / PLOG / +3.16000000E-001 +7.91000000E+007 +4.90000000E-001 +1.17000000E+004 / PLOG / +3.16000000E-001 +1.81000000E-006 +4.46000000E+000 +5.65400000E+003 / PLOG / +1.00000000E+000 +2.18000000E+009 +6.00000000E-002 +1.24700000E+004 / PLOG / +1.00000000E+000 +2.24000000E-005 +4.17000000E+000 +6.41600000E+003 / PLOG / +3.16000000E+000 +7.00000000E+049 -1.01800000E+001 +7.71100000E+004 / PLOG / +3.16000000E+000 +7.65000000E+005 +1.18000000E+000 +1.13400000E+004 / PLOG / +1.00000000E+001 +4.06000000E+016 -2.03000000E+000 +1.76300000E+004 / PLOG / +1.00000000E+001 +2.01000000E-002 +3.38000000E+000 +8.69600000E+003 / PLOG / +3.16000000E+001 +9.38000000E+016 -2.03000000E+000 +1.95900000E+004 / PLOG / +3.16000000E+001 +6.06000000E-003 +3.53000000E+000 +9.21700000E+003 / PLOG / +1.00000000E+002 +5.91000000E+021 -3.32000000E+000 +2.50300000E+004 / PLOG / +1.00000000E+002 +6.76000000E-002 +3.27000000E+000 +1.07600000E+004 / C2H2+HO2<=>CH2CO+OH +3.58000000E+003 +1.97000000E+000 +2.30100000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +6.25000000E-007 +4.75000000E+000 +1.55300000E+004 / PLOG / +1.00000000E-002 +1.31000000E-014 +6.58000000E+000 +1.02700000E+004 / PLOG / +1.00000000E-001 +6.70000000E-007 +4.74000000E+000 +1.55500000E+004 / PLOG / +1.00000000E-001 +1.29000000E-014 +6.59000000E+000 +1.03300000E+004 / PLOG / +3.16000000E-001 +4.18000000E-007 +4.81000000E+000 +1.54100000E+004 / PLOG / +3.16000000E-001 +3.99000000E-014 +6.36000000E+000 +1.02700000E+004 / PLOG / +1.00000000E+000 +5.28000000E-007 +4.78000000E+000 +1.54600000E+004 / PLOG / +1.00000000E+000 +3.28000000E-015 +6.70000000E+000 +1.00900000E+004 / PLOG / +3.16000000E+000 +1.04000000E-006 +4.69000000E+000 +1.56400000E+004 / PLOG / +3.16000000E+000 +8.71000000E-021 +8.30000000E+000 +8.10700000E+003 / PLOG / +1.00000000E+001 +4.68000000E-005 +4.22000000E+000 +1.67800000E+004 / PLOG / +1.00000000E+001 +8.36000000E-022 +8.76000000E+000 +8.80400000E+003 / PLOG / +3.16000000E+001 +8.99000000E-001 +2.97000000E+000 +1.97300000E+004 / PLOG / +3.16000000E+001 +6.87000000E-014 +6.67000000E+000 +1.31300000E+004 / PLOG / +1.00000000E+002 +3.58000000E+003 +1.97000000E+000 +2.30100000E+004 / PLOG / +1.00000000E+002 +6.63000000E-012 +6.15000000E+000 +1.47300000E+004 / C2H2+HO2<=>CH2O+HCO +2.47000000E+016 -1.70000000E+000 +2.00300000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +3.90000000E+013 -1.17000000E+000 +1.37500000E+004 / PLOG / +1.00000000E-002 +8.43000000E+000 +2.56000000E+000 +7.38200000E+003 / PLOG / +1.00000000E-001 +4.26000000E+000 +2.64000000E+000 +7.25300000E+003 / PLOG / +1.00000000E-001 +1.56000000E+013 -1.05000000E+000 +1.35200000E+004 / PLOG / +3.16000000E-001 +2.59000000E-006 +4.34000000E+000 +4.52500000E+003 / PLOG / +3.16000000E-001 +6.90000000E+009 -0.00000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+000 +3.33000000E+102 -2.41800000E+001 +1.38600000E+005 / PLOG / +1.00000000E+000 +8.07000000E+007 +6.00000000E-001 +1.08500000E+004 / PLOG / +3.16000000E+000 +5.22000000E+015 -1.75000000E+000 +1.51800000E+004 / PLOG / +3.16000000E+000 +3.54000000E+000 +2.69000000E+000 +8.02500000E+003 / PLOG / +1.00000000E+001 +7.32000000E+035 -7.77000000E+000 +2.69700000E+004 / PLOG / +1.00000000E+001 +9.84000000E+006 +9.10000000E-001 +1.17100000E+004 / PLOG / +3.16000000E+001 +1.78000000E+028 -5.30000000E+000 +2.51300000E+004 / PLOG / +3.16000000E+001 +1.79000000E+004 +1.70000000E+000 +1.12500000E+004 / PLOG / +1.00000000E+002 +2.47000000E+016 -1.70000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +4.32000000E-006 +4.31000000E+000 +6.82900000E+003 / C2H2+HO2=>CH2O+H+CO +5.77000000E+016 -1.70000000E+000 +2.00300000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +9.10000000E+013 -1.17000000E+000 +1.37500000E+004 / PLOG / +1.00000000E-002 +1.97000000E+001 +2.56000000E+000 +7.38200000E+003 / PLOG / +1.00000000E-001 +9.94000000E+000 +2.64000000E+000 +7.25300000E+003 / PLOG / +1.00000000E-001 +3.63000000E+013 -1.05000000E+000 +1.35200000E+004 / PLOG / +3.16000000E-001 +6.05000000E-006 +4.34000000E+000 +4.52500000E+003 / PLOG / +3.16000000E-001 +1.61000000E+010 -0.00000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+000 +7.77000000E+102 -2.41800000E+001 +1.38600000E+005 / PLOG / +1.00000000E+000 +1.88000000E+008 +6.00000000E-001 +1.08500000E+004 / PLOG / +3.16000000E+000 +1.22000000E+016 -1.75000000E+000 +1.51800000E+004 / PLOG / +3.16000000E+000 +8.26000000E+000 +2.69000000E+000 +8.02500000E+003 / PLOG / +1.00000000E+001 +1.71000000E+036 -7.77000000E+000 +2.69700000E+004 / PLOG / +1.00000000E+001 +2.30000000E+007 +9.10000000E-001 +1.17100000E+004 / PLOG / +3.16000000E+001 +4.14000000E+028 -5.30000000E+000 +2.51300000E+004 / PLOG / +3.16000000E+001 +4.19000000E+004 +1.70000000E+000 +1.12500000E+004 / PLOG / +1.00000000E+002 +5.77000000E+016 -1.70000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +1.01000000E-005 +4.31000000E+000 +6.82900000E+003 / C2H2+HO2<=>CO+CH3O +1.17000000E+018 -2.57000000E+000 +2.23600000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +3.54000000E+011 +0.00000000E+000 +4.95100000E+004 / PLOG / +1.00000000E-002 +2.89000000E+004 +1.23000000E+000 +9.90300000E+003 / PLOG / +1.00000000E-001 +2.78000000E+008 +1.00000000E-002 +1.19200000E+004 / PLOG / +1.00000000E-001 +9.67000000E-007 +4.15000000E+000 +5.17300000E+003 / PLOG / +3.16000000E-001 +8.06000000E+007 +1.80000000E-001 +1.16500000E+004 / PLOG / +3.16000000E-001 +1.84000000E-008 +4.62000000E+000 +4.51700000E+003 / PLOG / +1.00000000E+000 +8.94000000E+069 -1.58500000E+001 +1.02500000E+005 / PLOG / +1.00000000E+000 +5.38000000E+005 +8.60000000E-001 +1.07000000E+004 / PLOG / +3.16000000E+000 +5.66000000E+012 -1.25000000E+000 +1.45700000E+004 / PLOG / +3.16000000E+000 +5.37000000E-004 +3.42000000E+000 +7.21800000E+003 / PLOG / +1.00000000E+001 +3.30000000E+023 -4.45000000E+000 +2.12100000E+004 / PLOG / +3.16000000E+001 +2.43000000E+022 -3.96000000E+000 +2.26500000E+004 / PLOG / +3.16000000E+001 +8.11000000E+000 +2.30000000E+000 +1.05600000E+004 / PLOG / +1.00000000E+002 +1.17000000E+018 -2.57000000E+000 +2.23600000E+004 / PLOG / +1.00000000E+002 +6.86000000E-004 +3.42000000E+000 +9.32900000E+003 / C2H2+HO2<=>CO2+CH3 +1.71000000E+015 -1.80000000E+000 +2.03700000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +1.15000000E-007 +4.31000000E+000 +4.61400000E+003 / PLOG / +1.00000000E-002 +2.01000000E+008 +0.00000000E+000 +1.17900000E+004 / PLOG / +1.00000000E-001 +1.10000000E-007 +4.32000000E+000 +4.62200000E+003 / PLOG / +1.00000000E-001 +2.01000000E+008 +0.00000000E+000 +1.17800000E+004 / PLOG / +3.16000000E-001 +1.75000000E+142 -3.50400000E+001 +1.88700000E+005 / PLOG / +3.16000000E-001 +1.55000000E+005 +9.50000000E-001 +1.02000000E+004 / PLOG / +1.00000000E+000 +3.96000000E+084 -1.98000000E+001 +1.19800000E+005 / PLOG / +1.00000000E+000 +1.38000000E+006 +6.80000000E-001 +1.08100000E+004 / PLOG / +3.16000000E+000 +5.02000000E+013 -1.60000000E+000 +1.49800000E+004 / PLOG / +3.16000000E+000 +9.29000000E-003 +3.00000000E+000 +7.65900000E+003 / PLOG / +1.00000000E+001 +8.56000000E+028 -6.15000000E+000 +2.40300000E+004 / PLOG / +1.00000000E+001 +1.86000000E+004 +1.26000000E+000 +1.12300000E+004 / PLOG / +3.16000000E+001 +1.28000000E+027 -5.42000000E+000 +2.53800000E+004 / PLOG / +3.16000000E+001 +2.89000000E+002 +1.79000000E+000 +1.12400000E+004 / PLOG / +1.00000000E+002 +1.71000000E+015 -1.80000000E+000 +2.03700000E+004 / PLOG / +1.00000000E+002 +3.90000000E-007 +4.21000000E+000 +7.31400000E+003 / C2H2+HO2<=>C2H3OO +2.53000000E+035 -7.26000000E+000 +2.63900000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +4.99000000E+006 -1.02000000E+000 +9.15200000E+003 / PLOG / +1.00000000E-002 +1.88000000E+026 -8.34000000E+000 +9.24900000E+003 / PLOG / +1.00000000E-001 +6.02000000E+017 -3.82000000E+000 +1.07900000E+004 / PLOG / +1.00000000E-001 +5.26000000E+129 -4.17400000E+001 +3.59300000E+004 / PLOG / +3.16000000E-001 +2.47000000E+048 -1.28200000E+001 +2.52200000E+004 / PLOG / +3.16000000E-001 +1.96000000E+018 -3.67000000E+000 +1.04800000E+004 / PLOG / +1.00000000E+000 +4.06000000E+050 -1.30700000E+001 +2.72200000E+004 / PLOG / +1.00000000E+000 +4.93000000E+021 -4.37000000E+000 +1.22200000E+004 / PLOG / +3.16000000E+000 +9.08000000E+046 -1.15700000E+001 +2.68800000E+004 / PLOG / +3.16000000E+000 +1.92000000E+022 -4.28000000E+000 +1.30800000E+004 / PLOG / +1.00000000E+001 +4.60000000E+043 -1.02400000E+001 +2.69300000E+004 / PLOG / +1.00000000E+001 +2.11000000E+021 -3.78000000E+000 +1.33800000E+004 / PLOG / +3.16000000E+001 +5.61000000E+038 -8.49000000E+000 +2.62100000E+004 / PLOG / +3.16000000E+001 +1.39000000E+020 -3.30000000E+000 +1.34100000E+004 / PLOG / +1.00000000E+002 +2.53000000E+035 -7.26000000E+000 +2.63900000E+004 / PLOG / +1.00000000E+002 +1.42000000E+019 -2.91000000E+000 +1.34200000E+004 / !=========================================================================================================== !\SUBSPECIES: H2CC !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONMISC !___________________________________________________________________________________________________________ H2CC+OH<=>CH2CO+H +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: USC II !\Comment: WARNING H2CC+O2<=>HCO+HCO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: FROM USCII/A.LASKIN, H.WANG CHEM. PHYS. LETT. 30(1999) 43-49 !\Comment: WARNING H2CC+H<=>C2H2+H +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: USC II !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: H2CC !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION !___________________________________________________________________________________________________________ C2H+O2<=>CO2+CHV +2.17000000E+010 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DEVRIENDT, VAN LOOK, CEURSTERS, AND PEETERS, CHEM PHYS LETT. 261(1996) 450, C2H+O2 !\Comment: WARNING C2H+O2=>CO+CO+H +4.70000000E+013 -1.60000000E-001 +0.00000000E+000 !\Author: UB !\Ref: H. THIESEMANN, C.A. TAATJES, CHEM. PHYS. LETT. 270, 5-6(1997) 580-586 !\Comment: WARNING C2H+O<=>CO+CHV +6.20000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: OHV KATHROTIA ET AL. COMB & FLAME 2010 !\Comment: WARNING C2H+O<=>CO+CH +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI3.0 !\Comment: WARNING C2+H2<=>C2H+H +4.00000000E+005 +2.40000000E+000 +1.00000000E+003 !\Author: UB !\Ref: P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27 !\Comment: WARNING C2H+CH4<=>CH3+C2H2 +7.20000000E+012 +0.00000000E+000 +9.76000000E+002 !\Author: UB !\Ref: B.J. OPANSKY ET AL. J. PHYS. CHEM., 100(1996) 4888-4892 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ C2+M<=>C+C+M +1.50000000E+016 +0.00000000E+000 +1.42300000E+005 !\Author: UB !\Ref: T. KRUSE, P. ROTH, J. PHYS. CHEM. A, 101(1997) 2138-2146 !\Comment: WARNING C2+O<=>C+CO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2+OH<=>C2O+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27 !\Comment: WARNING C2+O2<=>CO+CO +9.00000000E+012 +0.00000000E+000 +9.80000000E+002 !\Author: UB !\Ref: S.L. BAUGHUM, R.C. OLDENBORG, AMERICAN CHEM. SOC. SYMP. SER., 249, ED. T.M. SLOANE, WASHINGTON DC, 1984, 257-266 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ C2O+M=>C+CO+M +2.00000000E+015 +0.00000000E+000 +4.42000000E+004 !\Author: UB !\Ref: G. FRIEDRICHS ET AL. Z. PHYS. CHEM. 203(1998) 1-14 !\Comment: WARNING C2O+H<=>CH+CO +1.30000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: W. BAUER ET AL. BER. BUNSENGES. PHYS. CHEM. 89(1985) 340 !\Comment: WARNING C2O+O<=>CO+CO +5.20000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: W. BAUER ET AL. BER. BUNSENGES. PHYS. CHEM. 89(1985) 340 !\Comment: WARNING C2O+OH=>CO+CO+H +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2O+O2=>CO+CO+O +1.00000000E+013 +0.00000000E+000 +2.60000000E+003 !\Author: UB !\Ref: K.H. BECKER ET AL. J. PHOTOCHEM. PHOTOBIOL. A, 64(1992) 1-14 !\Comment: D.G. WILLIAMSON K.D. BAYES JACS 89 C2O+O2<=>CO+CO2 +1.00000000E+013 +0.00000000E+000 +2.60000000E+003 !\Author: UB !\Ref: K.H. BECKER ET AL. J. PHOTOCHEM. PHOTOBIOL. A, 64(1992) 1-14 !\Comment: D.G. WILLIAMSON K.D. BAYES JACS 89 C2O+C<=>CO+C2 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: G. FRIEDRICHS ET AL. Z. PHYS. CHEM. 203(1998) 1-14 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: HCCOH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ H+HCCOH<=>H2+HCCO +3.00000000E+007 +2.00000000E+000 +1.00000000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ OH+HCCOH<=>H2O+HCCO +1.00000000E+007 +2.00000000E+000 +1.00000000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HCCOH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H2OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H2OH<=>HCCOH+H +5.50000000E+029 -5.05700000E+000 +5.23770000E+004 !\Author: UB !\Ref: W.-C. ING ET AL. FUEL PROC. TECH. 83, 1-3(2003) 111-145 !\Comment: WARNING PLOG / +4.00000000E-002 +4.40000000E+029 -6.15300000E+000 +5.13830000E+004 / PLOG / +1.00000000E+000 +1.10000000E+031 -6.15300000E+000 +5.13830000E+004 / PLOG / +1.00000000E+001 +1.50000000E+032 -6.16800000E+000 +5.22390000E+004 / PLOG / +1.00000000E+002 +5.50000000E+029 -5.05700000E+000 +5.23770000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ C2H2OH+H<=>CH2CHO+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27 !\Comment: WARNING C2H2OH+H<=>HCCOH+H2 +2.40881250E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: ESTIMATED BASED ON C2H3+H !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ C2H2OH+OH<=>HCCOH+H2O +3.01100000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ C2H2OH+O<=>CHOCHO+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO2 !___________________________________________________________________________________________________________ C2H2OH+O2=CHOCHO+OH 1.8E12 0.000 -187 !\Author: sp !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H2OH+O2=HOCHO+HCO 1.278E+22 -2.871 8251.3 !\Author: sp !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING DUPLICATE C2H2OH+O2=HOCHO+HCO 5.895E+15 -1.195 1190.5 DUPLICATE C2H2OH+O2=HOCHO+H+CO 1.435E+22 -2.528 20345.4 !\Author: sp !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONMISC !___________________________________________________________________________________________________________ C2H2OH+CH2O<=>C2H3OH+HCO +5.40000000E+003 +2.81000000E+000 +5.86000000E+003 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING C2H2OH+HCO<=>C2H3OH+CO +9.03300000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: BASE ON VINYL+RADICAL C2H2OH+CH3<=>HCCOH+CH4 +2.05000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: A. FAHR ET AL. J. PHYS. CHEM. 95(1991) 3218-3224 !\Comment: BASE ON VINYL+RADICAL !=========================================================================================================== !\ENDSUBSPECIES: C2H2OH !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH3CHO !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3CHO(+M)<=>CH3+HCO(+M) +2.7200000E+022 -1.7400000E+000 +8.6355000E+004 !\REF:SIVARAMAKRISHNAN The Journal of Physical Chemistry A 28 (2015) 7724-7733. LOW / +1.1440000E+059 -1.1300000E+001 +9.5912500E+004 / !LOW-PRESSURE-LIMIT TROE / +1.8300000E-001 +4.6200000E+002 +1.6773000E+005 +1.5800000E+006/ !TROE PARAMETERS CH3CHO<=>CH4+CO +1.6390000E+045 -9.1000000E+000 +9.2793000E+004 !\REF:SIVARAMAKRISHNAN The Journal of Physical Chemistry A 28 (2015) 7724-7733. PLOG / +5.0000000E-002 +5.1240000E+045 -9.8500000E+000 +8.9018000E+004 / PLOG / +1.0000000E-001 +1.4380000E+045 -9.6500000E+000 +8.7925000E+004 / PLOG / +1.0000000E+000 +1.8670000E+045 -9.4300000E+000 +8.9415000E+004 / PLOG / +1.0000000E+001 +1.6390000E+045 -9.1000000E+000 +9.2793000E+004 / CH3CHO<=>CH2CO+H2 +2.2190000E+045 -9.5500000E+000 +9.4879000E+004 !\REF:SIVARAMAKRISHNAN The Journal of Physical Chemistry A 28 (2015) 7724-7733. PLOG / +5.0000000E-002 +3.9790000E+044 -1.0070000E+001 +8.7428000E+004 / PLOG / +1.0000000E-001 +7.3800000E+044 -1.0050000E+001 +8.8422000E+004 / PLOG / +1.0000000E+000 +8.5440000E+044 -9.7700000E+000 +9.0905000E+004 / PLOG / +1.0000000E+001 +2.2190000E+045 -9.5500000E+000 +9.4879000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3CHO+O2 = CH3CO+HO2 1.20E+05 2.5 37560! BAULCH ET AL., J. PHYS. CHEM. REF DATA, 2005 !CH3CHO+O2 = CH3CO+HO2 1.20E+05 2.50E+00 3.66E+04 CH3CHO+O<=>CH3CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: CURRAN, FIT TO NIST DATABASE !\Comment: WARNING CH3CHO+H=CH3CO+H2 6.900E+05 2.400 1905 ! Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 CH3CHO+H=CH2CHO+H2 1.050E+05 2.500 8041 ! Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 CH3CHO+OH=CH3CO+H2O 2.80E+12 0 -709!\Author: SP !\Ref: S. Wang, D.F. Davidson, R.K. Hanson, Proc. Combust. Inst. 35 (2015) 473-480. !\Comment: WARNING CH3CHO+OH<=>CH2CHO+H2O +8.50E+13 0 5313!\Author: SP !\Ref: S. Wang, D.F. Davidson, R.K. Hanson, Proc. Combust. Inst. 35 (2015) 473-480. !\Comment: WARNING !CH3CHO+HO2<=>CH3CO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING CH3CHO+HO2=CH3CO+H2O2 1.7E13 0.000 16293! M Altarawneh J Comput Chem 32: 1725-1733, 2011 CH3CHO+HO2=CH2CHO+H2O2 1.1E13 0.000 23248! M Altarawneh J Comput Chem 32: 1725-1733, 2011 CH3CHO+CH3<=>CH3CO+CH4 7.08E-04 4.58E+00 9.66E+02! FITTED TO BALDWIN 1970 CH3CHO+CH3<=>CH2CHO+CH4 +1.4370000E+000 +3.7000000E+000 +8.8570000E+003 !\Mendes et al, J. Phys. Chem. A 118 (2014) 12089-12104. CH3CHO+C2H3<=>CH3CO+C2H4 +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING CH3CHO+CH3O2<=>CH3CO+CH3O2H +4.83E-01 3.94E+00 9.50E+03 !\X. Zhang et al, Combust. Flame 191 (2018) 431-441. DUP CH3CHO+CH3O2<=>CH3CO+CH3O2H +4.9900000E-006 +4.9756000E+000 +5.2682000E+003 !\X. Zhang et al, Combust. Flame 191 (2018) 431-441. DUP CH3CHO+CH3O2<=>CH2CHO+CH3O2H +8.2300000E-003 +4.2759000E+000 +1.6817000E+004 !\X. Zhang et al, Combust. Flame 191 (2018) 431-441. DUP CH3CHO+CH3O2<=>CH2CHO+CH3O2H +7.0800000E-009 +5.6571000E+000 +1.1699000E+004 !\X. Zhang et al, Combust. Flame 191 (2018) 431-441. DUP !CH3CHO+CH3CO3<=>CH3CO+CH3CO3H +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING CH3CHO+CH3CO3 = CH2CHO+CH3CO3H 2.54E-03 4.3574 13426 !2.54E-03 DUP CH3CHO+CH3CO3 = CH2CHO+CH3CO3H 3.60E-11 6.2 7350.8 !3.60E-11 DUP CH3CHO+CH3CO3 = CH3CO+CH3CO3H 1.9158 3.6426 5641.9 !1.9158 DUP CH3CHO+CH3CO3 = CH3CO+CH3CO3H 9.81E-04 4.3201 2636.1 !9.81E-04 DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ CH3CHO+OH<=>CH3+HOCHO +3.00000000E+015 -1.07600000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TAYLOR ET AL. 1996 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: CH3CO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ CH3CO(+M)<=>CH3+CO(+M) +1.07000000E+012 +6.30000000E-001 +1.69000000E+004 !\Author: WARNING !\Ref: J. PHYS. CHEM. A 2006, 110, 5772-5781 !\Comment: WARNING LOW / +5.65000000E+018 -9.70000000E-001 +1.46000000E+004 / TROE / +6.29000000E-001 +8.73000000E+009 +5.52000000E+000 +7.60000000E+007 / CH2CO+H=CH3CO 2.3E08 1.610 2627 ! (HPL) ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:5772-5781 2006 !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH_RH !___________________________________________________________________________________________________________ CH3CO+H<=>CH2CO+H2 +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3CO+O<=>CH2CO+OH +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3CO+CH3<=>CH2CO+CH4 +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3CO+O2=CH3CO3 3.15E+59 -1.53E+01 1.46E+04 PLOG/ 0.1 1.08E+95 -27.336 25141.00/ PLOG/ 0.1 1.21E+45 -11.733 5358.30/ PLOG/ 1.0 9.27E+68 -1.87E+01 1.67E+04/ PLOG/ 1.0 6.18E+43 -1.10E+01 5.69E+03/ PLOG/ 10. 3.15E+59 -1.53E+01 1.46E+04/ PLOG/ 10. 2.46E+45 -1.14E+01 6.41E+03/ CH2CO2=CH2(S)+CO2 1.24E+011 -0.850 16563 !2007 Hou J. Chem. Phys !H2COCO# = CH2O+CO 1.21E+12 0.000 36000 CH3CHO+CH3O = CH3CO+CH3OH 1.69E+05 2.0438 2353.2 ! 1.69E+05 DUP CH3CHO+CH3O = CH3CO+CH3OH 9.62E+03 2.5005 158.95 ! 9.62E+03 DUP CH3CHO+CH3O = CH2CHO+CH3OH 26.502 3.4519 5873.3 ! 26.502 DUP CH3CHO+CH3O = CH2CHO+CH3OH 5.64E-06 4.93 627.69 ! 5.64E-06 DUP !2015 Shen PCI C2H2 LFS CH2CHO+HO2=>CO+CH2O+H2O 1.00E+13 0.0 0.0 CH2CHO+HO2=>HCO+CH2O+OH 1.00E+13 0.0 0.0 !=========================================================================================================== !\ENDSUBSPECIES: CH3CO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H3OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3OH(+M)<=>CH3CHO(+M) +9.66000000E+023 -3.29000000E+000 +5.99875300E+004 !\Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING LOW / +2.87000000E+043 -8.12000000E+000 +5.21984900E+004 / TROE / +5.00000000E-001 +8.63000000E+002 +3.20000000E+002 +1.00000000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H3OH+O2<=>CH2CHO+HO2 +5.31000000E+011 +2.10000000E-001 +3.98300000E+004 !\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING C2H3OH+O<=>CH2CHO+OH +1.87500000E+006 +1.90000000E+000 -8.60000000E+002 !\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING C2H3OH+H<=>CH2CHO+H2 +1.48000000E+003 +3.07700000E+000 +7.22000000E+003 !\Author: WARNING !\Ref: ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\Comment: WARNING C2H3OH+OH<=>CH2CHO+H2O +3.33000000E+009 +1.10000000E+000 +5.40500000E+002 !\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING C2H3OH+CH3<=>CH2CHO+CH4 +2.03000000E-008 +5.90000000E+000 +1.05200000E+003 !\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING C2H3OH+CH3O2<=>CH2CHO+CH3O2H +3.40000000E+003 +2.50000000E+000 +8.92200000E+003 !\Author: WARNING !\Ref: ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA !\Comment: WARNING C2H3OH+H<=>C2H2OH+H2 +2.47000000E+007 +2.03000000E+000 +1.52000000E+004 !\Author: WARNING !\Ref: ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ C2H3OH+H<=>PC2H4OH +3.01000000E+008 +1.57700000E+000 +3.67000000E+003 !\Author: WARNING !\Ref: ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHO2 !___________________________________________________________________________________________________________ C2H3OH+HO2<=>CH3CHO+HO2 +1.49000000E+005 +1.67000000E+000 +6.81000000E+003 !\Author: WARNING !\Ref: DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483(2009) 25-29 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H3OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH2CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH2CHO<=>H+CH2CO +1.18000000E+036 -6.48000000E+000 +5.51710000E+004 !\Author: UB !\Ref: J.P. SENOSIAIN, ET AL. J. PHYS. CHEM. A, 110(2006) 5772-5781 !\Comment: WARNING PLOG / +1.00000000E-002 +2.39000000E+025 -4.80000000E+000 +4.34240000E+004 / PLOG / +2.50000000E-002 +2.48000000E+027 -5.23000000E+000 +4.43040000E+004 / PLOG / +1.00000000E-001 +2.37000000E+030 -5.86000000E+000 +4.61140000E+004 / PLOG / +1.00000000E+000 +1.32000000E+034 -6.57000000E+000 +4.94540000E+004 / PLOG / +1.00000000E+001 +3.46000000E+036 -6.92000000E+000 +5.29790000E+004 / PLOG / +1.00000000E+002 +1.18000000E+036 -6.48000000E+000 +5.51710000E+004 / CH2CHO<=>CH3+CO +2.23000000E+033 -5.97000000E+000 +5.04480000E+004 !\Author: UB !\Ref: J.P. SENOSIAIN, ET AL. J. PHYS. CHEM. A, 110(2006) 5772-5781 !\Comment: WARNING PLOG / +1.00000000E-002 +1.16000000E+030 -6.07000000E+000 +4.13320000E+004 / PLOG / +2.50000000E-002 +1.54000000E+031 -6.27000000E+000 +4.24780000E+004 / PLOG / +1.00000000E-001 +6.37000000E+032 -6.57000000E+000 +4.42820000E+004 / PLOG / +1.00000000E+000 +6.51000000E+034 -6.87000000E+000 +4.71910000E+004 / PLOG / +1.00000000E+001 +2.15000000E+035 -6.67000000E+000 +4.95480000E+004 / PLOG / +1.00000000E+002 +2.23000000E+033 -5.97000000E+000 +5.04480000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+H<=>PRODUCTS !___________________________________________________________________________________________________________ CH2CHO+H<=>CH3+HCO +7.46730000E+020 -1.69300000E+000 +1.34293000E+004 !\Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING PLOG / +1.00000000E-003 +1.48650000E+017 -9.03000000E-001 +3.02350000E+003 / PLOG / +1.00000000E-002 +1.93310000E+017 -9.35000000E-001 +3.11980000E+003 / PLOG / +1.00000000E-001 +2.53580000E+018 -1.24300000E+000 +4.06180000E+003 / PLOG / +1.00000000E+000 +1.92820000E+022 -2.30000000E+000 +7.69270000E+003 / PLOG / +1.00000000E+001 +2.78760000E+025 -3.10000000E+000 +1.24544000E+004 / PLOG / +1.00000000E+002 +7.46730000E+020 -1.69300000E+000 +1.34293000E+004 / CH2CHO+H<=>H+CH3CO +8.07038000E+019 -1.50969000E+000 +1.55339280E+004 !\Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING PLOG / +1.00000000E-003 +3.60192000E+013 +5.13900000E-002 +4.30182000E+003 / PLOG / +1.00000000E-002 +4.63879000E+013 +2.10100000E-002 +4.39221300E+003 / PLOG / +1.00000000E-001 +3.37344000E+014 -2.16860000E-001 +5.11319290E+003 / PLOG / +1.00000000E+000 +9.20824000E+017 -1.15762000E+000 +8.19254000E+003 / PLOG / +1.00000000E+001 +1.58439000E+022 -2.27331000E+000 +1.32607140E+004 / PLOG / +1.00000000E+002 +8.07038000E+019 -1.50969000E+000 +1.55339280E+004 / !C2H5+HCO<=>CH3+CH2CHO +6.50440000E+022 -2.44270000E+000 +1.26466000E+004 !\Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING !PLOG / +1.00000000E-003 +9.20170000E+017 -1.29940000E+000 +2.50460000E+003 / !PLOG / +1.00000000E-002 +1.09810000E+018 -1.32060000E+000 +2.56940000E+003 / !PLOG / +1.00000000E-001 +5.73670000E+018 -1.51820000E+000 +3.18480000E+003 / !PLOG / +1.00000000E+000 +6.52780000E+021 -2.35150000E+000 +6.02270000E+003 / !PLOG / +1.00000000E+001 +1.87990000E+025 -3.24950000E+000 +1.05762000E+004 / !PLOG / +1.00000000E+002 +6.50440000E+022 -2.44270000E+000 +1.26466000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2CHO+OH<=>CH2CO+H2O +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING CH2CHO+OH<=>CH2OH+HCO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O<=>PRODUCTS !___________________________________________________________________________________________________________ CH2CHO+O<=>CH2O+HCO +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ CH2CHO+O2<=>O2CH2CHO +3.05000000E+050 -1.22000000E+001 +1.56300000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +1.58000000E+077 -2.19000000E+001 +1.93500000E+004 / PLOG / +1.00000000E-001 +3.88000000E+069 -1.88400000E+001 +1.92400000E+004 / PLOG / +1.00000000E+000 +7.80000000E+059 -1.54000000E+001 +1.76500000E+004 / PLOG / +1.00000000E+001 +3.05000000E+050 -1.22000000E+001 +1.56300000E+004 / CH2CHO+O2<=>CH2CO+HO2 +7.05000000E+007 +1.63000000E+000 +2.52900000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +1.88000000E+005 +2.37000000E+000 +2.37300000E+004 / PLOG / +1.00000000E-001 +1.88000000E+005 +2.37000000E+000 +2.73700000E+004 / PLOG / +1.00000000E+000 +2.51000000E+005 +2.33000000E+000 +2.38000000E+004 / PLOG / +1.00000000E+001 +7.05000000E+007 +1.63000000E+000 +2.52900000E+004 / CH2CHO+O2=>CH2O+CO+OH +8.95300000E+013 -6.00000000E-001 +1.01200000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +2.68000000E+017 -1.84000000E+000 +6.53000000E+003 / PLOG / +1.00000000E-001 +1.52000000E+020 -2.58000000E+000 +8.98000000E+003 / PLOG / +1.00000000E+000 +1.65000000E+019 -2.22000000E+000 +1.03400000E+004 / PLOG / +1.00000000E+001 +8.95300000E+013 -6.00000000E-001 +1.01200000E+004 / CH2CHO+O2<=>HO2CH2CO +4.80000000E+038 -1.21400000E+001 +1.49600000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +3.64000000E+065 -2.18700000E+001 +1.90200000E+004 / PLOG / +1.00000000E-001 +3.64000000E+058 -1.90000000E+001 +1.90900000E+004 / PLOG / +1.00000000E+000 +6.65000000E+048 -1.55500000E+001 +1.74600000E+004 / PLOG / +1.00000000E+001 +4.80000000E+038 -1.21400000E+001 +1.49600000E+004 / O2CH2CHO<=>HO2CH2CO +1.43000000E+016 -1.67000000E+000 +2.12100000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +8.27000000E+030 -6.65000000E+000 +2.45000000E+004 / PLOG / +1.00000000E-001 +1.73000000E+026 -4.99000000E+000 +2.37600000E+004 / PLOG / +1.00000000E+000 +9.03000000E+019 -2.92000000E+000 +2.21700000E+004 / PLOG / +1.00000000E+001 +1.43000000E+016 -1.67000000E+000 +2.12100000E+004 / O2CH2CHO<=>CH2CO+HO2 +1.12000000E+061 -1.60400000E+001 +6.00100000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +2.05000000E+040 -1.33100000E+001 +5.21500000E+004 / PLOG / +1.00000000E-001 +5.72000000E+045 -1.40000000E+001 +5.22000000E+004 / PLOG / +1.00000000E+000 +4.16000000E+055 -1.57600000E+001 +5.50800000E+004 / PLOG / +1.00000000E+001 +1.12000000E+061 -1.60400000E+001 +6.00100000E+004 / HO2CH2CO=>CO+CH2O+OH +4.16000000E+020 -3.02000000E+000 +8.24000000E+003 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +2.36000000E+017 -2.95000000E+000 +8.10000000E+003 / PLOG / +1.00000000E-001 +2.38000000E+018 -2.95000000E+000 +8.10000000E+003 / PLOG / +1.00000000E+000 +2.51000000E+019 -2.95000000E+000 +8.11000000E+003 / PLOG / +1.00000000E+001 +4.16000000E+020 -3.02000000E+000 +8.24000000E+003 / HO2CH2CO<=>CH2CO+HO2 +2.09000000E+009 -3.55000000E+000 +2.12200000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING PLOG / +1.00000000E-002 +1.12000000E+007 -3.76000000E+000 +2.16800000E+004 / PLOG / +1.00000000E-001 +1.10000000E+008 -3.76000000E+000 +2.16800000E+004 / PLOG / +1.00000000E+000 +9.20000000E+008 -3.73000000E+000 +2.16300000E+004 / PLOG / +1.00000000E+001 +2.09000000E+009 -3.55000000E+000 +2.12200000E+004 / !=========================================================================================================== !\ENDSUBSPECIES: CH2CHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH3CO3H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3CO3H(+M)<=>CH3CO2+OH(+M) 1.82237E+20 -1.153 44250.49 !\ Author: A*4.5_to match 1 bar data analogy to ch3co2h/jasper LOW / 1.71128E+43 -7.502 46756.097 / TROE / 0.8375 36562 498.8 9990 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3CO3+CH2O<=>CH3CO3H+HCO +1.99000000E+012 +0.00000000E+000 +1.16600000E+004 !\Author: WARNING !\Ref: ANALOGY TO CH3O2+CH2O !\Comment: WARNING CH3CO3+C2H6<=>CH3CO3H+C2H5 +1.01000000E+002 +3.37000000E+000 +9.64000000E+003 !\Author: WARNING !\Ref: ANALOGY TO CH3O2+CH2O !\Comment: WARNING CH3CO3+HO2<=>CH3CO3H+O2 +1.75000000E+010 +0.00000000E+000 -3.27500000E+003 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING CH3CO3+H2O2<=>CH3CO3H+HO2 +2.41000000E+012 +0.00000000E+000 +9.93600000E+003 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING CH3CO3+CH4<=>CH3CO3H+CH3 +7.26000000E+001 +3.60000000E+000 +1.42000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ CH3CO2+M<=>CH3+CO2+M +4.40000000E+015 +0.00000000E+000 +1.05000000E+004 !\Author: WARNING !\Ref: ANALOGY TO CH3CO<=>CH3+CO !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3CO3H !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH3CHO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH2CO !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2+CO(+M)<=>CH2CO(+M) +8.10000000E+011 +5.00000000E-001 +4.51000000E+003 !\Author: UB !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: HPL CORRECTED TO USCII VALUE LOW / +2.69000000E+033 -5.11000000E+000 +7.09500000E+003 / TROE / +5.90700000E-001 +2.75000000E+002 +1.22600000E+003 +5.18500000E+003 / HE / +0.7000 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / CH4 / +2.0000 / H2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH2CO+H<=>HCCO+H2 +1.40100000E+015 -1.71000000E-001 +8.78320000E+003 !\Author: WARNING !\Ref: WKM(SEE COMMENTS AT BEGINNING OF FILE 15 / 09 / 2011 !\Comment: WARNING CH2CO + OH => HCCO + H2O 3.93E+04 2.45 4524.0 DUPLICATE CH2CO + OH => HCCO + H2O 2.60E+02 2.70 1279.0 DUPLICATE CH2CO + OH = CH2OH + CO 3.50E+07 1.41 -1249.0 DUPLICATE CH2CO + OH = CH2OH + CO 4.09E+06 1.76 2088.0 DUPLICATE CH2CO + OH => CH3 + CO2 4.57E-02 3.80 1933.0 PLOG /1.000E-04 1.17E+12 -0.11 36.7/ PLOG /1.000E-04 3.61E-15 -15.54 -90580.0/ ! fit btw . 300 and 3000 K with MAE of 2.4% , 6.3% PLOG /1.000E-03 1.17E+12 -0.11 36.4/ PLOG /1.000E-03 2.81E-07 -0.80 -26580.0/ ! fit btw . 300 and 3000 K with MAE of 2.4% , 6.3% PLOG /1.000E-02 1.54E+12 -0.15 133.4/ PLOG /1.000E-02 1.34E-08 -0.62 -27880.0/ ! fit btw . 300 and 3000 K with MAE of 2.5% , 6.6% PLOG /1.000E+00 2.70E+25 -3.95 9988.0/ PLOG /1.000E+00 3.06E+08 0.91 374.8/ ! fit btw . 300 and 3000 K with MAE of 0.5% , 1.8% PLOG /1.000E+01 4.64E+23 -3.26 12900.0/ PLOG /1.000E+01 3.92E+05 1.68 431.6/ ! fit btw . 300 and 3000 K with MAE of 1.7% , 4.7% PLOG /2.000E+01 4.58E+22 -2.93 13610.0/ PLOG /2.000E+01 4.22E+04 1.93 348.5/ ! fit btw . 300 and 3000 K with MAE of 2.3% , 6.8% PLOG /5.000E+01 1.70E+22 -2.76 15250.0/ PLOG /5.000E+01 9.90E+02 2.38 196.4/ ! fit btw . 300 and 3000 K with MAE of 3.1% , 9.7% PLOG /1.000E+02 9.59E+21 -2.66 16670.0/ PLOG /1.000E+02 2.67E+01 2.83 3.0/ ! fit btw . 300 and 3000 K with MAE of 3.8% , 10.6% CH2CO + OH => CH2COOH 4.22E+11 0.17 474.4 PLOG /1.000E-04 4.32E-12 -4.31 -52150.0/ PLOG /1.000E-04 1.55E+39 -10.42 15460.0/ ! fit btw . 400 and 1300 K with MAE of 10.3% , 29.9% PLOG /1.000E-03 2.17E+30 -7.46 6325.0/ PLOG /1.000E-03 1.10E+26 -6.52 2253.0/ ! fit btw . 300 and 1400 K with MAE of 1.4% , 3.2% PLOG /1.000E-02 3.60E+40 -9.90 9611.0/ PLOG /1.000E-02 3.69E+33 -8.17 3450.0/ ! fit btw . 300 and 1600 K with MAE of 1.0% , 2.1% PLOG /1.000E+00 7.99E+39 -8.61 12690.0/ PLOG /1.000E+00 7.01E+27 -5.50 3350.0/ ! fit btw . 300 and 2000 K with MAE of 1.2% , 3.2% PLOG /1.000E+01 4.40E+37 -7.57 14670.0/ PLOG /1.000E+01 1.34E+22 -3.48 2325.0/ ! fit btw . 300 and 2200 K with MAE of 2.3% , 7.4% PLOG /2.000E+01 4.54E+36 -7.19 15140.0/ PLOG /2.000E+01 3.63E+20 -2.94 2011.0/ ! fit btw . 300 and 2300 K with MAE of 2.6% , 8.5% PLOG /5.000E+01 1.64E+35 -6.66 15720.0/ PLOG /5.000E+01 6.51E+18 -2.34 1657.0/ ! fit btw . 300 and 2500 K with MAE of 3.0% , 9.8% PLOG /1.000E+02 6.97E+33 -6.19 15970.0/ PLOG /1.000E+02 2.20E+17 -1.85 1331.0/ ! fit btw . 300 and 2600 K with MAE of 3.3% , 9.9% CH2COOH => CH3 + CO2 2.66E+10 0.43 32660.0 !PLOG /1.000E-04 1.67E+29 -6.49 33280.0/ !PLOG /1.000E-04 1.03E-23 4.43 -13970.0/ ! fit btw . 400 and 1300 K with MAE of 8.3% , 30.9% !PLOG /1.000E-03 4.40E+12 -1.39 25740.0/ !PLOG /1.000E-03 2.48E+12 -1.53 23050.0/ ! fit btw . 500 and 1400 K with MAE of 16.7% , 39.4% !PLOG /1.000E-02 -8.86E+14 -9.06 -23460.0/ !PLOG /1.000E-02 1.45E+03 1.60 20450.0/ ! fit btw . 400 and 1600 K with MAE of 4727376701.8% , PLOG /1.000E+00 2.32E-03 3.86 21910.0/ PLOG /1.000E+00 2.21E-31 -1.24 -36360.0/ ! fit btw . 300 and 2000 K with MAE of 56.5% , 252.1% PLOG /1.000E+01 1.47E-65 20.37 -9836.0/ PLOG /1.000E+01 4.20E+23 -3.49 39350.0/ ! fit btw . 300 and 2200 K with MAE of 11.4% , 29.6% PLOG /2.000E+01 1.47E+33 -6.10 47410.0/ PLOG /2.000E+01 5.22E+15 -1.57 32890.0/ ! fit btw . 300 and 2300 K with MAE of 3.1% , 10.4% PLOG /5.000E+01 1.36E+32 -5.74 47740.0/ PLOG /5.000E+01 2.77E+14 -1.13 32620.0/ ! fit btw . 300 and 2500 K with MAE of 2.8% , 8.9% PLOG /1.000E+02 2.37E+30 -5.20 47150.0/ PLOG /1.000E+02 6.78E+13 -0.93 32480.0/ ! fit btw . 300 and 2600 K with MAE of 2.8% , 6.6% CH2COOH => CH2CO + OH 9.09E+20 -2.03 50340.0 PLOG /1.000E-04 1.41E-04 -5.95 -2914.0/ PLOG /1.000E-04 7.47E+46 -12.08 64910.0/ ! fit btw . 400 and 1300 K with MAE of 10.7% , 30.0% PLOG /1.000E-03 1.02E+37 -8.84 54820.0/ PLOG /1.000E-03 1.62E+30 -7.25 50040.0/ ! fit btw . 300 and 1400 K with MAE of 1.3% , 2.4% PLOG /1.000E-02 1.32E+53 -13.12 60790.0/ PLOG /1.000E-02 5.96E+35 -8.05 51360.0/ ! fit btw . 300 and 1600 K with MAE of 1.0% , 2.6% PLOG /1.000E+00 2.89E+51 -11.47 63640.0/ PLOG /1.000E+00 2.65E+31 -5.84 51560.0/ ! fit btw . 300 and 2000 K with MAE of 1.6% , 3.4% PLOG /1.000E+01 6.20E+45 -9.43 63540.0/ PLOG /1.000E+01 6.53E+28 -4.89 51200.0/ ! fit btw . 300 and 2200 K with MAE of 2.3% , 6.5% PLOG /2.000E+01 2.08E+44 -8.92 63590.0/ PLOG /2.000E+01 4.71E+27 -4.49 50980.0/ ! fit btw . 300 and 2300 K with MAE of 2.5% , 8.0% PLOG /5.000E+01 1.36E+42 -8.18 63470.0/ PLOG /5.000E+01 1.34E+26 -3.95 50680.0/ ! fit btw . 300 and 2500 K with MAE of 2.7% , 9.1% PLOG /1.000E+02 1.77E+40 -7.57 63170.0/ PLOG /1.000E+02 1.25E+25 -3.60 50460.0/ ! fit btw . 300 and 2600 K with MAE of 2.8% , 10.0% !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ CH2CO+H=CH3+CO 7.8E08 1.45 2780 ! Senosiain JP Klippenstein SJ Miller JA JPCA 110:5772-5781 2006 ! CH+CH2O<=>H+CH2CO +9.46000000E+013 +0.00000000E+000 -5.15000000E+002 !\Author: WARNING !\Ref: REG 2.11 !\Comment: WARNING O2+CH2CO=>CO2+CH2O 1.0000e+14 0.000 37000.00 O2+CH2CO=>OH+CO+HCO 3.0000e+14 0.000 40000.00 O2+CH2CO=>HO2+HCCO 1.3600e+07 2.000 54526.43 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ CH2CO+O<=>HCCO+OH 1.000E+013 0.000 8000.0 !\AUTHOR: !\REF:WKM ESTIMATE, llnl CH2CO+O=CO2+CH2 1.8E12 0.000 1350 ! Washida N Hatakeyama S Takagi H Kyogoku T Sato S JCP 78:4533-4540 1983 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONMISC !___________________________________________________________________________________________________________ CH2CO+CH2(S)<=>C2H4+CO +1.60000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WKM CALCULATION !\Comment: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT CH2CO+CH3<=>C2H5+CO +4.76900000E+004 +2.31200000E+000 +9.46800000E+003 !\Author: WARNING !\Ref: WKM CALCULATION !\Comment: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT !=========================================================================================================== !\SUBSPECIES: HCCO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ CH+CO(+M)<=>HCCO(+M) +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GRI3.0 !\Comment: WARNING LOW / +2.69000000E+028 -3.74000000E+000 +1.93600000E+003 / TROE / +5.75700000E-001 +2.37000000E+002 +1.65200000E+003 +5.06900000E+003 / AR / +0.7000 / CO / +1.5000 / H2 / +2.0000 / CH4 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO2 !___________________________________________________________________________________________________________ HCCO+O2=>OH+CO+CO +1.91000000E+011 -2.00000000E-002 +1.02000000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: WARNING HCCO+O2=>CO2+CO+H +4.78000000E+012 -1.42000000E-001 +1.15000000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: WARNING HCCO+O2=>HCO+CO+O +2.18000000E+002 +2.69200000E+000 +3.54100000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ HCCO+OH<=>CO+HCOH +1.50000000E+014 -5.75000000E-002 +2.60770000E+002 !\Author: UB !\Ref: REFIT OF XIONG ET AL COMBUST. FLAME, 161(2014) 885-897 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONMISC !___________________________________________________________________________________________________________ HCCO+O=>H+CO+CO +8.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WKM CALCULATION !\Comment: CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT HCCO+CH<=>CO+C2H2 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GRI3.0 !\Comment: WARNING HCCO+CH2<=>C2H3+CO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING HCCO+H<=>CH2(S)+CO +1.02000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GLASS ET AL. J.PHYS.CHEM.A, 104(2000) 8360-8367 !\Comment: WARNING HCCO+HCCO=>C2H2+CO+CO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HCCO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH2CO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H5OH !\MECHCOMMENTS: KPS, 30 / 07 / 2015,LOW TEMPERATURE PATHWAYS FOR ETHANOL RADICALS+O2 ARE FROM VARYING SOURCES. ARE THERE ANY INCONSISTENCIES IN HPL / P-DEPENDENT KINETICS !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H5OH<=>C2H4+H2O +3.84000000E+020 -2.06000000E+000 +6.94655000E+004 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING PLOG / +1.00000000E-003 +3.41000000E+059 -1.42000000E+001 +8.36726000E+004 / PLOG / +1.00000000E-002 +2.62000000E+057 -1.33000000E+001 +8.52622000E+004 / PLOG / +1.00000000E-001 +1.65000000E+052 -1.15000000E+001 +8.47456000E+004 / PLOG / +1.00000000E+000 +5.23000000E+043 -8.90000000E+000 +8.15067000E+004 / PLOG / +1.00000000E+001 +4.59000000E+032 -5.60000000E+000 +7.60624000E+004 / PLOG / +1.00000000E+002 +3.84000000E+020 -2.06000000E+000 +6.94655000E+004 / C2H5OH<=>CH3+CH2OH +1.78000000E+047 -8.96000000E+000 +1.01058800E+005 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING PLOG / +1.00000000E-003 +1.20000000E+054 -1.29000000E+001 +1.00005700E+005 / PLOG / +1.00000000E-002 +5.18000000E+059 -1.40000000E+001 +9.99064000E+004 / PLOG / +1.00000000E-001 +1.62000000E+066 -1.53000000E+001 +1.05390500E+005 / PLOG / +1.00000000E+000 +5.55000000E+064 -1.45000000E+001 +1.06183000E+005 / PLOG / +1.00000000E+001 +1.55000000E+058 -1.23000000E+001 +1.05768000E+005 / PLOG / +1.00000000E+002 +1.78000000E+047 -8.96000000E+000 +1.01058800E+005 / C2H5OH<=>C2H5+OH +6.17000000E+051 -1.03000000E+001 +1.09940700E+005 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING PLOG / +1.00000000E-003 +8.10000000E+046 -1.13000000E+001 +1.11053400E+005 / PLOG / +1.00000000E-002 +1.86000000E+056 -1.35000000E+001 +1.07238400E+005 / PLOG / +1.00000000E-001 +4.65000000E+063 -1.50000000E+001 +1.09622800E+005 / PLOG / +1.00000000E+000 +4.46000000E+065 -1.49000000E+001 +1.12345000E+005 / PLOG / +1.00000000E+001 +2.79000000E+061 -1.34000000E+001 +1.13080200E+005 / PLOG / +1.00000000E+002 +6.17000000E+051 -1.03000000E+001 +1.09940700E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H5OH+O<=>C2H5O+OH +1.46000000E-003 +4.73000000E+000 +1.72700000E+003 !\Author: WARNING !\Ref: WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\Comment: WARNING C2H5OH+OH<=>C2H5O+H2O +5.81000000E-003 +4.28000000E+000 -3.56000000E+003 !\Author: WARNING !\Ref: SMB 04 / 09 / 2013 !\Comment: BRANCHING RATIO CHANGED FOR THE UNDERPREDICIOTN OF C2H4 IN THE JSR AND FLOW REACTOR C2H5OH+H<=>C2H5O+H2 +9.45000000E+002 +3.14000000E+000 +8.70110000E+003 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING C2H5OH+HO2<=>C2H5O+H2O2 +6.47000000E-007 +5.30000000E+000 +1.05331000E+004 !\Author: WARNING !\Ref: MITTAL 2013 !\Comment: INCREASED BY 1.75 ZHOU WARNING C2H5OH+CH3<=>C2H5O+CH4 +2.03500000E+000 +3.57000000E+000 +7.72100000E+003 !\Author: WARNING !\Ref: XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\Comment: WARNING C2H5OH+CH3O2<=>C2H5O+CH3O2H +3.23600000E-007 +5.30000000E+000 +1.05331000E+004 !\Author: WARNING !\Ref: ANAOLGY WITH C2H5OH+HO2 !\Comment: WARNING C2H5OH+O2<=>SC2H4OH+HO2 +1.50000000E+013 +0.00000000E+000 +5.01500000E+004 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING C2H5OH+O<=>SC2H4OH+OH +1.45000000E+005 +2.47000000E+000 +8.76000000E+002 !\Author: WARNING !\Ref: WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\Comment: WARNING C2H5OH+H<=>SC2H4OH+H2 +8.79000000E+004 +2.68000000E+000 +2.91000000E+003 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING C2H5OH+OH<=>SC2H4OH+H2O +7.52000000E+004 +2.49000000E+000 -1.47410000E+003 !\Author: WARNING !\Ref: SMB 04 / 09 / 2013 !\Comment: BRANCHING RATIO CHANGED FOR THE UNDERPREDICIOTN OF C2H4 IN THE JSR AND FLOW REACTOR !C2H5OH+HO2<=>SC2H4OH+H2O2 +2.99510000E-007 +6.00000000E+000 +9.00000000E+003 !\Author: WARNING !\Ref: ACCHEN RATE !\Comment: INCREASED BY 1.75 ZHOU WARNING C2H5OH+HO2=SC2H4OH+H2O2 2.80E-05 5.26 7967.907 !\ Ref: Zhou et al., Int J Chem Kinet 44: 155 164, 2012!\Comment: Ea-300 cal/mol C2H5OH+CH3<=>SC2H4OH+CH4 +1.99300000E+001 +3.37000000E+000 +7.63400000E+003 !\Author: WARNING !\Ref: XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\Comment: WARNING C2H5OH+CH3O2<=>SC2H4OH+CH3O2H +1.22500000E-005 +5.26000000E+000 +7.47510000E+003 !\Author: WARNING !\Ref: ANAOLGY WITH C2H5OH+HO2 !\Comment: WARNING C2H5OH+C2H5<=>SC2H4OH+C2H6 +5.00000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING C2H5OH+O2<=>PC2H4OH+HO2 +2.00000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING C2H5OH+O<=>PC2H4OH+OH +9.69000000E+002 +3.23000000E+000 +4.65800000E+003 !\Author: WARNING !\Ref: WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 !\Comment: WARNING C2H5OH+H<=>PC2H4OH+H2 +5.31000000E+004 +2.81000000E+000 +7.49000000E+003 !\Author: WARNING !\Ref: SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 !\Comment: WARNING C2H5OH+OH<=>PC2H4OH+H2O +3.76000000E+003 +2.78000000E+000 -1.81020000E+003 !\Author: WARNING !\Ref: SMB 04 / 09 / 2013 !\Comment: BRANCHING RATIO CHANGED FOR THE UNDERPREDICIOTN OF C2H4 IN THE JSR AND FLOW RE C2H5OH+HO2<=>PC2H4OH+H2O2 +3.98600000E-002 +4.30000000E+000 +1.53330000E+004 !\Author: WARNING !\Ref: MITTAL 2013 !\Comment: INCREASED BY 1.75 ZHOU WARNING C2H5OH+CH3<=>PC2H4OH+CH4 +3.30000000E+002 +3.30000000E+000 +1.22900000E+004 !\Author: WARNING !\Ref: XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 !\Comment: WARNING C2H5OH+CH3O2<=>PC2H4OH+CH3O2H +1.99500000E-002 +4.30000000E+000 +1.53330000E+004 !\Author: WARNING !\Ref: ANAOLGY WITH C2H5OH+HO2 !\Comment: WARNING C2H5OH+C2H5<=>PC2H4OH+C2H6 +5.00000000E+010 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: 1 / 2 OF C4H10+C2H5 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ SC2H4OH(+M)=CH3CHO+H(+M) +6.20000000E+009 +1.31000000E+000 +3.37780000E+004 !\Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING LOW / +1.80000000E+016 +0.00000000E+000 +2.07820000E+004 / TROE / +1.87000000E-001 +6.52000000E+001 +2.56800000E+003 +4.12260000E+004 / SC2H4OH(+M)=C2H3OH+H(+M) +6.40000000E+009 +1.33000000E+000 +3.59740000E+004 !\Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING LOW / +8.20000000E+014 +0.00000000E+000 +2.15170000E+004 / TROE / +4.73000000E-001 +1.00000000E+001 +2.21800000E+003 +2.61500000E+003 / SC2H4OH(+M)=CH3+CH2O(+M) +2.20000000E+009 +1.18000000E+000 +3.39870000E+004 !\Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING LOW / +5.90000000E+015 +0.00000000E+000 +2.13330000E+004 / TROE / +1.24000000E-001 +1.00000000E+000 +1.72900000E+003 +5.00000000E+004 / CH3CHO+H<=>C2H5O +4.61000000E+007 +1.71000000E+000 +7.09000000E+003 !\Author: WARNING !\Ref: HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\Comment: WARNING C2H5O(+M)<=>CH3+CH2O(+M) +6.30000000E+010 +9.30000000E-001 +1.70980000E+004 !\Author: SP !\Ref: E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188 !\Comment: WARNING LOW / +4.70000000E+025 -3.00000000E+000 +1.65320000E+004 / TROE / +4.26000000E-001 +3.00000000E-001 +2.27800000E+003 +1.00000000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C2H5O+O2<=>CH3CHO+HO2 +4.28000000E+010 +0.00000000E+000 +1.09700000E+003 !\Author: WARNING !\Ref: HARTMANN ET AL. 1990 !\Comment: WARNING O2C2H4OH<=>PC2H4OH+O2 +3.90000000E+016 -1.00000000E+000 +3.00000000E+004 !\Author: WARNING !\Ref: BASED ON C3H6OH+O2 REACTION !\Comment: WARNING SC2H4OH+O2<=>CH3CHO+HO2 +5.26000000E+017 -1.63800000E+000 +8.69000000E+002 !\Author: WARNING !\Ref: DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\Comment: WARNING SC2H4OH+O2<=>C2H3OH+HO2 +4.38000000E+005 +1.69900000E+000 +2.33000000E+003 !\Author: WARNING !\Ref: DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 !\Comment: WARNING PLOG / +1.00000000E-002 +5.12000000E+002 +2.49600000E+000 -4.14000000E+002 / PLOG / +1.00000000E-001 +5.33000000E+002 +2.49000000E+000 -4.02000000E+002 / PLOG / +1.00000000E+000 +7.62000000E+002 +2.44600000E+000 -2.96000000E+002 / PLOG / +1.00000000E+001 +8.92000000E+003 +2.14600000E+000 +4.70000000E+002 / PLOG / +1.00000000E+002 +4.38000000E+005 +1.69900000E+000 +2.33000000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2<=>PRODUCTS !___________________________________________________________________________________________________________ O2C2H4OH=>OH+CH2O+CH2O +3.80000000E+018 -2.60000000E+000 +1.99720000E+004 !\Author: SP !\Ref: ZADOR J FERNANDES RX GEORGIEVSKII Y MELONI G TAATJES CA MILLER JA PROC COMBUST INST 2009 32 271-277 !\Comment: WARNING PLOG / +1.30000000E-002 +5.60000000E+013 -1.90000000E+000 +1.43380000E+004 / PLOG / +1.00000000E-001 +2.20000000E+014 -1.92000000E+000 +1.48700000E+004 / PLOG / +1.00000000E+000 +2.00000000E+015 -2.03000000E+000 +1.59130000E+004 / PLOG / +1.00000000E+001 +5.00000000E+016 -2.26000000E+000 +1.75520000E+004 / PLOG / +1.00000000E+002 +3.80000000E+018 -2.60000000E+000 +1.99720000E+004 / O2C2H4OH<=>C2H3OH+HO2 +5.80000000E+014 -1.51000000E+000 +2.05610000E+004 !\Author: SP !\Ref: ZADOR J FERNANDES RX GEORGIEVSKII Y MELONI G TAATJES CA MILLER JA PROC COMBUST INST 2009 32 271-277 !\Comment: WARNING PLOG / +1.30000000E-002 +2.00000000E+009 -1.01000000E+000 +1.31600000E+004 / PLOG / +1.00000000E-001 +2.10000000E+009 -8.10000000E-001 +1.35980000E+004 / PLOG / +1.00000000E+000 +1.40000000E+010 -7.80000000E-001 +1.48360000E+004 / PLOG / +1.00000000E+001 +8.50000000E+011 -1.01000000E+000 +1.70450000E+004 / PLOG / +1.00000000E+002 +5.80000000E+014 -1.51000000E+000 +2.05610000E+004 / !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H5OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH3OCH3 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3OCH3(+M)<=>CH3+CH3O(+M) +2.33000000E+019 -6.61000000E-001 +8.41390000E+004 !\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J.V. MICHAEL, A.F. WAGNER, R. DAWES, A.W. JASPER, L.B. HARDING, Y. GEORGIEVSKII, S.J. KLIPPENSTEIN, COMBUSTION AND FLAME, 158(2011) 61 !\Comment: WARNING LOW / +1.72000000E+059 -1.14000000E+001 +9.32956000E+004 / TROE / +1.00000000E+000 +1.00000000E-030 +8.80000000E+002 / N2 / +1.5000 / CO / +2.2500 / H2 / +3.0000 / CH4 / +3.0000 / CO2 / +3.0000 / C2H6 / +4.5000 / CH3OCH3 / +5.0000 / H2O / +9.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3OCH3+OH<=>CH3OCH2+H2O +9.35000000E+005 +2.29000000E+000 -7.80700000E+002 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH3+H<=>CH3OCH2+H2 +7.72100000E+006 +2.09000000E+000 +3.38400000E+003 !\Author: WARNING !\Ref: CURRAN, FIT TO NIST DATABASE !\Comment: WARNING CH3OCH3+O<=>CH3OCH2+OH +7.75000000E+008 +1.36000000E+000 +2.25000000E+003 !\Author: WARNING !\Ref: CURRAN 08 NIST FIT !\Comment: WARNING CH3OCH3+HO2<=>CH3OCH2+H2O2 +3.17000000E-003 +4.64000000E+000 +1.05560000E+004 !\Author: WARNING !\Ref: J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118(2014) 1300-1308. !\Comment: WARNING CH3OCH3+CH3O2<=>CH3OCH2+CH3O2H +1.26800000E-003 +4.64000000E+000 +1.05560000E+004 !\Author: WARNING !\Ref: J. MENDES, C.-W. ZHOU, H.J. CURRAN, THE JOURNAL OF PHYSICAL CHEMISTRY A, 118(2014) 1300-1308. !\Comment: WARNING CH3OCH3+CH3<=>CH3OCH2+CH4 +4.59000000E+000 +3.78000000E+000 +9.69400000E+003 !\Author: KPS, RESTORED TO ORIGINAL TRANTER RATE CONSTANT, 30 / 05 / 2016 !\Ref: R.S. TRANTER, P.T. LYNCH, C.J. ANNESLEY, THE JOURNAL OF PHYSICAL CHEMISTRY A, 116(2012) 7287-7292. !\Comment: (A-FACTOR - 3.0) CH3OCH3+O2<=>CH3OCH2+HO2 +4.10000000E+013 +0.00000000E+000 +4.49100000E+004 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH3+CH3O<=>CH3OCH2+CH3OH +6.02000000E+011 +0.00000000E+000 +4.07400000E+003 !\Author: WARNING !\Ref: ESTIMATE, S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH3+CH3OCH2O2<=>CH3OCH2+CH3OCH2O2H +5.00000000E+012 +0.00000000E+000 +1.76900000E+004 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH3+O2CHO<=>CH3OCH2+HO2CHO +4.42500000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH3+OCHO<=>CH3OCH2+HOCHO +1.00000000E+013 +0.00000000E+000 +1.76900000E+004 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH2+CH2O<=>CH3OCH3+HCO +5.49000000E+003 +2.80000000E+000 +5.86200000E+003 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH2+CH3CHO<=>CH3OCH3+CH3CO +1.26000000E+012 +0.00000000E+000 +8.49900000E+003 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING CH3OCH3+CH2OCHO<=>CH3OCH2+CH3OCHO +8.86600000E-003 +4.36800000E+000 +1.32350000E+001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING CH3OCH3+CH3OCO<=>CH3OCH2+CH3OCHO +1.81200000E+004 +2.75000000E+000 +1.75300000E+001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH_RH !___________________________________________________________________________________________________________ CH3OCH2+CH3O<=>CH3OCH3+CH2O +2.41000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH3OCH2<=>CH3+CH2O +2.65900000E+029 -4.93580000E+000 +3.17855000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: KPS PLOG / +1.00000000E-002 +7.49400000E+023 -4.51520000E+000 +2.52361000E+004 / PLOG / +1.00000000E-001 +6.92100000E+028 -5.72710000E+000 +2.74949000E+004 / PLOG / +1.00000000E+000 +4.22900000E+029 -5.61030000E+000 +2.88983000E+004 / PLOG / +1.00000000E+001 +6.60800000E+027 -4.70730000E+000 +2.97352000E+004 / PLOG / +1.00000000E+002 +2.65900000E+029 -4.93580000E+000 +3.17855000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3OCH2+O2<=>CH3OCH2O2 +5.43000000E+017 -1.73000000E+000 +2.21000000E+003 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +1.12000000E+018 -3.37000000E+000 -4.29400000E+003 / PLOG / +1.00000000E-002 +1.33000000E+021 -3.95000000E+000 -2.61500000E+003 / PLOG / +1.00000000E+000 +1.13000000E+028 -5.24000000E+000 +4.08800000E+003 / PLOG / +2.00000000E+000 +3.91000000E+027 -5.00000000E+000 +4.51200000E+003 / PLOG / +1.00000000E+001 +2.75000000E+024 -3.87000000E+000 +4.29000000E+003 / PLOG / +2.00000000E+001 +2.97000000E+022 -3.23000000E+000 +3.78100000E+003 / PLOG / +5.00000000E+001 +5.19000000E+019 -2.35000000E+000 +2.90800000E+003 / PLOG / +1.00000000E+002 +5.43000000E+017 -1.73000000E+000 +2.21000000E+003 / CH3OCH2+O2<=>CH2OCH2O2H +1.62000000E+020 -2.81000000E+000 +8.61900000E+003 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +5.08000000E+020 -4.39000000E+000 +4.69000000E+002 / PLOG / +1.00000000E-002 +5.47000000E+023 -4.96000000E+000 +2.18300000E+003 / PLOG / +1.00000000E+000 +2.81000000E+028 -5.63000000E+000 +7.84800000E+003 / PLOG / +2.00000000E+000 +5.19000000E+027 -5.33000000E+000 +8.14400000E+003 / PLOG / +1.00000000E+001 +9.67000000E+024 -4.36000000E+000 +8.41700000E+003 / PLOG / +2.00000000E+001 +4.08000000E+023 -3.90000000E+000 +8.49400000E+003 / PLOG / +5.00000000E+001 +5.08000000E+021 -3.28000000E+000 +8.58500000E+003 / PLOG / +1.00000000E+002 +1.62000000E+020 -2.81000000E+000 +8.61900000E+003 / CH3OCH2+O2=>CH2O+CH2O+OH +2.41000000E+027 -4.55000000E+000 +1.61070000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +8.01000000E+021 -3.18000000E+000 +3.06700000E+003 / PLOG / +1.00000000E-002 +1.73000000E+023 -3.55000000E+000 +4.05000000E+003 / PLOG / +1.00000000E+000 +2.04000000E+031 -5.76000000E+000 +1.15940000E+004 / PLOG / +2.00000000E+000 +5.99000000E+031 -5.87000000E+000 +1.27100000E+004 / PLOG / +1.00000000E+001 +9.39000000E+030 -5.59000000E+000 +1.45170000E+004 / PLOG / +2.00000000E+001 +1.09000000E+030 -5.30000000E+000 +1.50510000E+004 / PLOG / +5.00000000E+001 +3.58000000E+028 -4.88000000E+000 +1.56640000E+004 / PLOG / +1.00000000E+002 +2.41000000E+027 -4.55000000E+000 +1.61070000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3OCH2O2=>CH2O+CH2O+OH +1.22000000E+030 -5.20000000E+000 +3.95490000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +2.06000000E+036 -8.32000000E+000 +3.34150000E+004 / PLOG / +1.00000000E-002 +2.07000000E+039 -8.86000000E+000 +3.58420000E+004 / PLOG / +1.00000000E+000 +1.12000000E+040 -8.42000000E+000 +3.98350000E+004 / PLOG / +2.00000000E+000 +9.72000000E+038 -8.04000000E+000 +3.99230000E+004 / PLOG / +1.00000000E+001 +6.28000000E+035 -6.97000000E+000 +3.99000000E+004 / PLOG / +2.00000000E+001 +1.60000000E+034 -6.46000000E+000 +3.98500000E+004 / PLOG / +5.00000000E+001 +8.32000000E+031 -5.75000000E+000 +3.97190000E+004 / PLOG / +1.00000000E+002 +1.22000000E+030 -5.20000000E+000 +3.95490000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2<=>QOOH !___________________________________________________________________________________________________________ CH3OCH2O2<=>CH2OCH2O2H +3.70000000E+014 -1.13000000E+000 +2.00340000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +1.94000000E+029 -6.99000000E+000 +2.24460000E+004 / PLOG / +1.00000000E-002 +4.07000000E+027 -6.16000000E+000 +2.16190000E+004 / PLOG / +1.00000000E+000 +2.52000000E+025 -4.76000000E+000 +2.26910000E+004 / PLOG / +2.00000000E+000 +5.97000000E+024 -4.48000000E+000 +2.28680000E+004 / PLOG / +1.00000000E+001 +4.44000000E+021 -3.38000000E+000 +2.23860000E+004 / PLOG / +2.00000000E+001 +4.52000000E+019 -2.74000000E+000 +2.18030000E+004 / PLOG / +5.00000000E+001 +5.72000000E+016 -1.82000000E+000 +2.08290000E+004 / PLOG / +1.00000000E+002 +3.70000000E+014 -1.13000000E+000 +2.00340000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: QOOH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2OCH2O2H=>CH2O+CH2O+OH +1.40000000E+022 -2.72000000E+000 +2.44070000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +1.66000000E+023 -4.53000000E+000 +2.22430000E+004 / PLOG / +1.00000000E-002 +5.30000000E+025 -4.93000000E+000 +2.41580000E+004 / PLOG / +1.00000000E+000 +7.81000000E+022 -3.50000000E+000 +2.31560000E+004 / PLOG / +2.00000000E+000 +4.98000000E+022 -3.35000000E+000 +2.30620000E+004 / PLOG / +1.00000000E+001 +8.46000000E+022 -3.22000000E+000 +2.35590000E+004 / PLOG / +2.00000000E+001 +9.09000000E+022 -3.14000000E+000 +2.38990000E+004 / PLOG / +5.00000000E+001 +4.59000000E+022 -2.94000000E+000 +2.42620000E+004 / PLOG / +1.00000000E+002 +1.40000000E+022 -2.72000000E+000 +2.44070000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: QOOH+O2<=>PRODUCTS !___________________________________________________________________________________________________________ CH2OCH2O2H+O2<=>O2CH2OCH2O2H +4.87000000E+012 -3.20000000E-001 +4.28000000E+002 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L. PLOG / +1.00000000E-003 +9.42000000E+012 -1.68000000E+000 -4.99800000E+003 / PLOG / +1.00000000E-002 +8.16000000E+016 -2.50000000E+000 -2.75300000E+003 / PLOG / +1.00000000E+000 +1.06000000E+022 -3.30000000E+000 +3.38900000E+003 / PLOG / +2.00000000E+000 +3.48000000E+020 -2.79000000E+000 +3.13100000E+003 / PLOG / +1.00000000E+001 +2.86000000E+016 -1.48000000E+000 +1.87300000E+003 / PLOG / +2.00000000E+001 +8.55000000E+014 -1.01000000E+000 +1.31200000E+003 / PLOG / +5.00000000E+001 +2.68000000E+013 -5.40000000E-001 +7.27000000E+002 / PLOG / +1.00000000E+002 +4.87000000E+012 -3.20000000E-001 +4.28000000E+002 / CH2OCH2O2H+O2<=>HO2CH2OCHO+OH +3.96000000E+018 -2.31000000E+000 +1.05000000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L PLOG / +1.00000000E-003 +5.90000000E+020 -2.88000000E+000 +3.23400000E+003 / PLOG / +1.00000000E-002 +2.06000000E+023 -3.59000000E+000 +5.11600000E+003 / PLOG / +1.00000000E+000 +4.45000000E+029 -5.29000000E+000 +1.27910000E+004 / PLOG / +2.00000000E+000 +2.44000000E+028 -4.92000000E+000 +1.28910000E+004 / PLOG / +1.00000000E+001 +9.42000000E+023 -3.68000000E+000 +1.20490000E+004 / PLOG / +2.00000000E+001 +1.04000000E+022 -3.16000000E+000 +1.15050000E+004 / PLOG / +5.00000000E+001 +6.95000000E+019 -2.60000000E+000 +1.08610000E+004 / PLOG / +1.00000000E+002 +3.96000000E+018 -2.31000000E+000 +1.05000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: O2QOOH<=>PRODUCTS !___________________________________________________________________________________________________________ O2CH2OCH2O2H<=>HO2CH2OCHO+OH +3.86000000E+007 +9.80000000E-001 +1.74670000E+004 !\Author: WARNING !\Ref: BURKE, CNF 2014 !\Comment: BASED ON T. YAMADA, J.W. BOZZELLI, T.H. LAY, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 435-452 AND S.L. FISCHER, F.L PLOG / +1.00000000E-003 +9.05000000E+023 -4.88000000E+000 +1.88050000E+004 / PLOG / +1.00000000E-002 +6.84000000E+026 -5.32000000E+000 +2.25330000E+004 / PLOG / +1.00000000E+000 +5.07000000E+016 -1.81000000E+000 +2.11750000E+004 / PLOG / +2.00000000E+000 +2.66000000E+014 -1.11000000E+000 +2.03100000E+004 / PLOG / +1.00000000E+001 +1.69000000E+010 +1.80000000E-001 +1.86040000E+004 / PLOG / +2.00000000E+001 +1.11000000E+009 +5.40000000E-001 +1.81000000E+004 / PLOG / +5.00000000E+001 +1.07000000E+008 +8.40000000E-001 +1.76610000E+004 / PLOG / +1.00000000E+002 +3.86000000E+007 +9.80000000E-001 +1.74670000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2_RO2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3OCH2O2+CH3OCH2O2=>O2+CH3OCH2O+CH3OCH2O +1.59600000E+023 -4.50000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING PLOG / +3.28900000E-002 +8.76820000E+020 -4.02060000E+000 -7.00070000E+002 / PLOG / +6.57900000E-002 +9.10630000E+020 -3.98130000E+000 -7.00067000E+002 / PLOG / +1.31580000E-001 +5.67034000E+023 -5.07465000E+000 -7.00067000E+002 / PLOG / +2.63160000E-001 +5.36207000E+022 -4.64244000E+000 -7.00067000E+002 / PLOG / +5.26316000E-001 +1.25374000E+021 -3.93198000E+000 -7.00067000E+002 / PLOG / +7.89470000E-001 +4.37972000E+019 -3.33450000E+000 -7.00067000E+002 / PLOG / +1.05263000E+000 +1.48289000E+020 -3.51727000E+000 -6.98022000E+002 / PLOG / +1.00000000E+002 +1.59600000E+023 -4.50000000E+000 +0.00000000E+000 / CH3OCH2O2+CH3OCH2O2=>O2+CH3OCHO+CH3OCH2OH +6.84000000E+022 -4.50000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING PLOG / +3.28900000E-002 +3.75780000E+020 -4.02060000E+000 -7.00070000E+002 / PLOG / +6.57900000E-002 +3.90270000E+020 -3.98130000E+000 -7.00067000E+002 / PLOG / +1.31580000E-001 +2.43014000E+023 -5.07465000E+000 -7.00067000E+002 / PLOG / +2.63160000E-001 +2.29803000E+022 -4.64244000E+000 -7.00067000E+002 / PLOG / +5.26316000E-001 +5.37315000E+020 -3.93198000E+000 -7.00067000E+002 / PLOG / +7.89470000E-001 +1.87702000E+019 -3.33450000E+000 -7.00067000E+002 / PLOG / +1.05263000E+000 +6.35523000E+019 -3.51727000E+000 -6.98022000E+002 / PLOG / +1.00000000E+002 +6.84000000E+022 -4.50000000E+000 +0.00000000E+000 / !=========================================================================================================== !\SUBSPECIES: CH3OCH2O2H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ CH3OCH2O2H<=>CH3OCH2O+OH +2.10600000E+022 -2.12000000E+000 +4.38300000E+004 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: ORIGINALLY FROM ZHAO MODEL !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3OCH2O2+CH2O<=>CH3OCH2O2H+HCO +1.00000000E+012 +0.00000000E+000 +1.16600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: 1 / 2 CH3O2+CH2O<=>CH3O2H+HCO CH3OCH2O2+CH3CHO<=>CH3OCH2O2H+CH3CO +2.80000000E+012 +0.00000000E+000 +1.36000000E+004 !\Author: WARNING !\Ref: S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3OCH2O2H !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: HO2CH2OCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ HO2CH2OCHO<=>OCH2OCHO+OH +4.00000000E+015 +0.00000000E+000 +4.09000000E+004 !\Author: KPS, ADOPTED FROM DAMES 30 / 05 / 2016 !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HO2CH2OCHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: OCH2OCHOHOCH2OCO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ OCH2OCHO<=>HOCH2OCO +1.00000000E+011 +0.00000000E+000 +1.40000000E+004 !\Author: WARNING !\Ref: ESTIMATE WKM RECOMMENDATION 8 / 9 / 2010 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ OCH2OCHO<=>HOCHO+HCO +4.14700000E+014 -8.00000000E-001 +1.46300000E+004 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING PLOG / +1.00000000E-003 +1.64700000E+022 -4.50000000E+000 +1.36000000E+004 / PLOG / +4.00000000E-003 +4.39800000E+023 -4.73000000E+000 +1.43000000E+004 / PLOG / +1.80000000E-002 +1.14500000E+025 -4.96000000E+000 +1.51200000E+004 / PLOG / +7.50000000E-002 +1.43900000E+026 -5.10000000E+000 +1.59600000E+004 / PLOG / +3.16000000E-001 +2.36300000E+026 -4.97000000E+000 +1.66200000E+004 / PLOG / +1.33400000E+000 +1.21300000E+025 -4.38000000E+000 +1.68100000E+004 / PLOG / +5.62300000E+000 +1.34600000E+022 -3.31000000E+000 +1.64000000E+004 / PLOG / +2.37140000E+001 +1.58300000E+018 -1.98000000E+000 +1.55400000E+004 / PLOG / +1.00000000E+002 +4.14700000E+014 -8.00000000E-001 +1.46300000E+004 / HOCH2OCO<=>CH2OH+CO2 +1.11700000E+017 -1.52600000E+000 +2.07719000E+004 !\Author: WARNING !\Ref: REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING HOCH2OCO<=>HOCH2O+CO +2.92000000E+018 -1.96500000E+000 +1.96190000E+004 !\Author: WARNING !\Ref: REVERSE RATE CONSTANT OF S.L. FISCHER, F.L. DRYER, H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 32(2000) 713-740. !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: OCH2OCHOHOCH2OCO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH3OCH2O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH3OCH2O<=>CH3OCHO+H +8.97400000E+020 -2.56000000E+000 +1.48400000E+004 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: PATHWAY FORMING CH3O+CH2O NO LONGER INCLUDED AS PER DAMES MECHANISM PLOG / +1.00000000E-003 +1.42600000E+017 -3.03000000E+000 +9.58000000E+003 / PLOG / +4.00000000E-003 +1.42700000E+019 -3.44000000E+000 +1.05400000E+004 / PLOG / +1.80000000E-002 +1.56000000E+021 -3.86000000E+000 +1.15500000E+004 / PLOG / +7.50000000E-002 +1.52200000E+023 -4.26000000E+000 +1.26000000E+004 / PLOG / +3.16000000E-001 +8.85700000E+024 -4.59000000E+000 +1.36500000E+004 / PLOG / +1.33400000E+000 +1.39500000E+026 -4.75000000E+000 +1.46000000E+004 / PLOG / +5.62300000E+000 +1.62800000E+026 -4.56000000E+000 +1.52500000E+004 / PLOG / +2.37140000E+001 +3.44800000E+024 -3.85000000E+000 +1.53800000E+004 / PLOG / +1.00000000E+002 +8.97400000E+020 -2.56000000E+000 +1.48400000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ CH3OCH2O+O2<=>CH3OCHO+HO2 +5.00000000E+010 +0.00000000E+000 +5.00000000E+002 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: ORIGINALLY FROM ZHAO MODEL CH3OCH2O+CH3OCH2<=>CH3OCHO+CH3OCH3 +9.64000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING CH3OCH2O+CH3OCH2O2<=>CH3OCHO+CH3OCH2O2H +1.37000000E+010 +1.00400000E+000 +1.53000000E-001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING CH3OCH2O+CH2OCH2O2H<=>CH3OCHO+CH3OCH2O2H +9.64000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3OCH2O !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH3OCH3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH3OCHO !\MECHCOMMENTS: KPS, 30 / 07 / 2015, ANALOGIES SEEM DATED. SHOULD BE UPDATED AT SOME STAGE !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3O+HCO<=>CH3OCHO +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\Comment: ULTAN REMOVED 21 / 08 / 15 CH3O+HCO<=>CH3OH+CO +9.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: FRIEDRICHS, G.; DAVIDSON, D. F.; HANSON, R. K. INT J. CHEM. KINET. 2004, 36, 157. !\Comment: ULTAN ADDED 21 / 08 / 15 CH3+OCHO<=>CH3OCHO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH2OCHO+H<=>CH3OCHO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\Comment: WARNING CH3OCO+H<=>CH3OCHO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: FISHER, E.M. ET AL., PROC. COMB. INST., VOL. 28, 2000. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3OCHO+O2<=>CH3OCO+HO2 +1.00000000E+013 +0.00000000E+000 +4.97000000E+004 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3OCHO+OH<=>CH3OCO+H2O +1.58000000E+007 +1.80000000E+000 +9.34000000E+002 !\Author: WARNING !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING CH3OCHO+HO2<=>CH3OCO+H2O2 +4.82000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\Comment: WARNING CH3OCHO+O<=>CH3OCO+OH +2.75500000E+005 +2.45000000E+000 +2.83000000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH3OCHO+H<=>CH3OCO+H2 +6.50000000E+005 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH3OCHO+CH3<=>CH3OCO+CH4 +7.55000000E-001 +3.46000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH3OCHO+CH3O<=>CH3OCO+CH3OH +5.48000000E+011 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3OCHO+CH3O2<=>CH3OCO+CH3O2H +4.82000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: ANOLOGY WITH HO2 !\Comment: WARNING CH3OCHO+HCO<=>CH3OCO+CH2O +5.40000000E+006 +1.90000000E+000 +1.70100000E+004 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH3OCO+CH3OCH2O2H<=>CH3OCHO+CH2OCH2O2H +9.06000000E+003 +2.75000000E+000 +1.75300000E+001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING CH3OCHO+O2<=>CH2OCHO+HO2 +2.05000000E+013 +0.00000000E+000 +5.20000000E+004 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3OCHO+OH<=>CH2OCHO+H2O +5.27000000E+009 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING CH3OCHO+HO2<=>CH2OCHO+H2O2 +2.38000000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\Comment: WARNING CH3OCHO+O<=>CH2OCHO+OH +9.80000000E+005 +2.43000000E+000 +4.75000000E+003 !\Author: WARNING !\Ref: FIT TO COHEN / WESTBERG '86 !\Comment: WARNING CH3OCHO+H<=>CH2OCHO+H2 +6.65000000E+005 +2.54000000E+000 +6.75600000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH3OCHO+CH3<=>CH2OCHO+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH3OCHO+CH3O<=>CH2OCHO+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3OCHO+CH3O2<=>CH2OCHO+CH3O2H +2.38000000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: ANOLOGY WITH HO2 !\Comment: WARNING CH3OCHO+HCO<=>CH2OCHO+CH2O +1.02500000E+005 +2.50000000E+000 +1.84300000E+004 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH2OCHO+CH3OCH2O2H<=>CH3OCHO+CH2OCH2O2H +4.43300000E-003 +4.36800000E+000 +1.32350000E+001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ CH2OCHO+HO2CH2OCHO=>CH3OCHO+HO2+2HCO +2.95900000E-003 +4.24100000E+000 +5.00400000E+000 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING CH3OCO+HO2CH2OCHO=>CH3OCHO+HO2+2HCO +1.18000000E+008 +1.35000000E+000 +2.60300000E+001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONCH3 !___________________________________________________________________________________________________________ CH3OCH3+HCO<=>CH3OCHO+CH3 +2.03400000E+000 +3.66200000E+000 +2.99590000E+001 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ CH3OCO<=>CH3+CO2 +8.69000000E+017 -1.81000000E+000 +1.36567000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: ISOMERISATION PATHWAY OF CH3OCO<=>CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM PLOG / +5.00000000E-002 +9.72000000E+012 -1.31000000E+000 +9.41670000E+003 / PLOG / +1.00000000E+000 +1.25000000E+016 -1.83000000E+000 +1.13408000E+004 / PLOG / +1.00000000E+001 +1.04000000E+018 -2.10000000E+000 +1.28269000E+004 / PLOG / +1.00000000E+002 +8.69000000E+017 -1.81000000E+000 +1.36567000E+004 / CH3OCO<=>CH3O+CO +2.82500000E+022 -3.44000000E+000 +2.35924000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: ISOMERISATION PATHWAY OF CH3OCO<=>CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM PLOG / +5.00000000E-002 +1.03000000E+003 +1.29000000E+000 +2.54010000E+004 / PLOG / +1.00000000E+000 +4.09000000E+005 +8.10000000E-001 +2.19691000E+004 / PLOG / +1.00000000E+001 +9.02000000E+014 -1.72000000E+000 +2.17675000E+004 / PLOG / +1.00000000E+002 +2.82500000E+022 -3.44000000E+000 +2.35924000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH2OCHO<=>CH2O+HCO +1.10500000E+017 -1.21000000E+000 +3.36100000E+004 !\Author: KPS !\Ref: DAMES, CNF, 2016 !\Comment: WARNING PLOG / +1.00000000E-003 +8.27300000E+036 -8.38000000E+000 +3.65900000E+004 / PLOG / +4.00000000E-003 +8.01900000E+036 -8.18000000E+000 +3.71800000E+004 / PLOG / +1.80000000E-002 +1.54800000E+036 -7.77000000E+000 +3.75600000E+004 / PLOG / +7.50000000E-002 +3.74400000E+034 -7.10000000E+000 +3.76300000E+004 / PLOG / +3.16000000E-001 +9.93100000E+031 -6.16000000E+000 +3.73300000E+004 / PLOG / +1.33400000E+000 +3.99900000E+028 -4.99000000E+000 +3.66700000E+004 / PLOG / +5.62300000E+000 +5.00700000E+024 -3.69000000E+000 +3.57400000E+004 / PLOG / +2.37140000E+001 +5.00700000E+020 -2.38000000E+000 +3.46700000E+004 / PLOG / +1.00000000E+002 +1.10500000E+017 -1.21000000E+000 +3.36100000E+004 / !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH3OCHO !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: C2 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: C3 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C3H8 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H8(+M)<=>C2H5+CH3(+M) +1.55000000E+024 -2.03400000E+000 +9.03880000E+004 !\Author: SP !\Ref: SIVARAMAKRISHNAN ET AL., DX.DOI.ORG / 10.1021 / JP2006205 / / J. PHYS. CHEM. A 2011, 115, 3366-3379, !\Comment: WARNING LOW / +4.77000000E+077 -1.66700000E+001 +1.00100000E+005 / TROE / +8.10000000E-001 +3.09100000E+003 +1.28000000E+002 +8.82900000E+003 / N2 / +1.5000 / H2 / +2.0000 / CO / +2.0000 / CO2 / +3.0000 / H2O / +5.0000 / NC3H7+H(+M)<=>C3H8(+M) +3.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1988, 17, 887 !\Comment: WARNING LOW / +3.01000000E+048 -9.32000000E+000 +5.83360000E+003 / TROE / +4.98000000E-001 +1.31400000E+003 +1.31400000E+003 +5.00000000E+004 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ IC3H7+H<=>C3H8 +1.66000000E+013 +2.20000000E-001 +0.00000000E+000 !\Author: SP !\Ref: HARDING ET AL., J. PHYS. CHEM. A, 2005, 109(21), PP 4646-4656 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C3H8+IC3H7<=>NC3H7+C3H8 +8.44000000E-003 +4.20000000E+000 +8.72400000E+003 !\Author: SP !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING C3H8+O2<=>NC3H7+HO2 +3.97000000E+013 +0.00000000E+000 +5.09000000E+004 !\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING C3H8+H<=>NC3H7+H2 +1.29000000E+004 +2.93000000E+000 +5.24568000E+003 !\Author: SP WARNING !\Ref: SIVARAMAKRISHNAN ET AL., INT. J. CHEMICAL KINETIC 44.3(2012) !\Comment: WARNING DUP C3H8+H<=>NC3H7+H2 +1.47000000E+010 +1.31000000E+000 +1.03000000E+004 !\Author: SP WARNING !\Ref: SIVARAMAKRISHNAN ET AL., INT. J. CHEMICAL KINETIC 44.3(2012) !\Comment: WARNING DUP C3H8+H<=>IC3H7+H2 +3.06000000E+004 +2.80000000E+000 +3.47327600E+003 !\Author: SP WARNING !\Ref: SIVARAMAKRISHNAN ET AL., INT. J. CHEMICAL KINETIC 44.3(2012) !\Comment: WARNING DUP C3H8+H<=>IC3H7+H2 +5.73000000E+013 +1.00000000E-001 +1.06000000E+004 !\Author: SP WARNING !\Ref: SIVARAMAKRISHNAN ET AL., INT. J. CHEMICAL KINETIC 44.3(2012) !\Comment: WARNING DUP C3H8+O<=>NC3H7+OH +3.71000000E+006 +2.40000000E+000 +5.50500000E+003 !\Author: WARNING !\Ref: COHEN, N.; WESTBERG, K.R., THE USE OF TRANSITION-STATE THEORY TO EXTRAPOLATE RATE COEFFICIENTS FOR REACTIONS OF O ATOMS WITH ALKANES, INT. J. CHEM. KINET., 99-140(1986) !\Comment: WARNING C3H8+OH<=>NC3H7+H2O +6.86508000E+006 +2.00000000E+000 +6.77308690E+002 !\Author: SP !\Ref: FAROOQ ET AL., SITE-SPECIFIC RATE CONSTANT MEASUREMENTS FOR PRIMARY AND SECONDARY H-ABSTRACTION BY OH RADICALS !\Comment: WARNING C3H8+OH<=>IC3H7+H2O +3.73838198E+005 +2.30514000E+000 -5.61322330E+002 !\Author: SP !\Ref: NEW FIT !\Comment: WARNING C3H8+HO2<=>NC3H7+H2O2 2.08E+01 3.59 1.56E+04!!\Author: sp !\Ref: 60% OF NEW FIT C3H8+HO2<=>IC3H7+H2O2 +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING C3H8+CH3<=>IC3H7+CH4 +1.510E+00 3.460 5480 !\Author: WARNING !\Ref: FIT TO NIST DATABASE !\Comment: WARNING C3H8+CH3<=>NC3H7+CH4 3.45E+01 3.44E+00 1.04E+04! C2H6+CH3 C3H8+C2H3<=>NC3H7+C2H4 +8.40000000E+002 +3.05000000E+000 +6.00000000E+003 !\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING C3H8+C2H5<=>NC3H7+C2H6 +3.13200000E-001 +3.76000000E+000 +9.58580000E+003 !\Author: SP !\Ref: RATKIEWICZ, HUYNH, PHAM, TRUONG, THEOR CHEM ACC(2013) 132 !\Comment: WARNING C3H8+C3H5-A<=>NC3H7+C3H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: DAGAUT ET AL., CST 71, 111(1990) !\Comment: WARNING C3H8+CH3O<=>NC3H7+CH3OH +3.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: DRYER ESTIMATE !\Comment: WARNING C3H8+CH3O2<=>NC3H7+CH3O2H +6.71000000E+000 +3.72000000E+000 +1.69000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING C3H8+C2H5O2<=>NC3H7+C2H5O2H +7.14000000E+000 +3.65000000E+000 +1.71000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING C3H8+CH3CO3<=>NC3H7+CH3CO3H +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING C3H8+O2CHO<=>NC3H7+HO2CHO +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: SP !\Ref: HO2 !\Comment: WARNING C3H8+O2<=>IC3H7+HO2 +3.97000000E+013 +0.00000000E+000 +4.77000000E+004 !\Author: SP ! !\Ref: TSANG 1988 !\Comment: WARNING C3H8+O<=>IC3H7+OH +5.49000000E+005 +2.50000000E+000 +3.14000000E+003 !\Author: WARNING !\Ref: COHEN, N.; WESTBERG, K.R., THE USE OF TRANSITION-STATE THEORY TO EXTRAPOLATE RATE COEFFICIENTS FOR REACTIONS OF O ATOMS WITH ALKANES, INT. J. CHEM. KINET., 99-140(1986) !\Comment: WARNING C3H8+C2H3<=>IC3H7+C2H4 +1.02000000E+003 +2.92000000E+000 +4.20000000E+003 !\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING C3H8+C2H5<=>IC3H7+C2H6 +1.56600000E-001 +3.71000000E+000 +6.55540000E+003 !\Author: SP !\Ref: RATKIEWICZ, HUYNH, PHAM, TRUONG, THEOR CHEM ACC(2013) 132 !\Comment: WARNING C3H8+C3H5-A<=>IC3H7+C3H6 +7.94000000E+011 +0.00000000E+000 +1.62000000E+004 !\Author: WARNING !\Ref: DAGAUT ET AL., CST 71, 111(1990) !\Comment: WARNING C3H8+CH3O<=>IC3H7+CH3OH +3.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: DRYER ESTIMATE !\Comment: WARNING C3H8+CH3O2<=>IC3H7+CH3O2H +4.02000000E+001 +3.41000000E+000 +1.41000000E+004 !\Author: SP !\Ref: C2H5O2 !\Comment: WARNING C3H8+C2H5O2<=>IC3H7+C2H5O2H +4.02000000E+001 +3.41000000E+000 +1.41000000E+004 !\Author: SP !\Ref: H-H CARSTENSEN, A.M. DEAN, O. DEUTSCHMANN, PROC. COMBUST. INST. 31(2007) 149-157 !\Comment: WARNING C3H8+CH3CO3<=>IC3H7+CH3CO3H +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H8+O2CHO<=>IC3H7+HO2CHO +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: HO2 !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ IC3H7+H<=>C2H5+CH3 +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: GLAUDE,P.A. ET AL,PROC. COMBUST. INST !\Comment: WARNING IC3H7+OH<=>C3H6+H2O +2.41000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING IC3H7+O<=>CH3COCH3+H +4.10000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: HOYERMANN, ET AL PCI 33, 283-291(2011) !\Comment: WARNING IC3H7+O<=>CH3CHO+CH3 +4.56000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: HOYERMANN, ET AL PCI 33, 283-291(2011) !\Comment: WARNING IC3H7+O<=>C3H6+OH +2.74000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: HOYERMANN, ET AL PCI 33, 283-291(2011) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+RO2<=>PRODUCTS !___________________________________________________________________________________________________________ NC3H7+HO2<=>NC3H7O+OH +2.58000000E+016 -1.17800000E+000 +1.14800000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7+CH3O2<=>NC3H7O+CH3O +2.58000000E+016 -1.17800000E+000 +1.14800000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7+HO2<=>IC3H7O+OH +2.58000000E+016 -1.17800000E+000 +1.14800000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7+CH3O2<=>IC3H7O+CH3O +2.58000000E+016 -1.17800000E+000 +1.14800000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ O2+NC3H7<=>HO2+C3H6 +7.37000000E+002 +2.71000000E+000 +5.49647000E+003 !\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING PLOG / +1.00000000E-002 +5.05000000E+010 +2.06000000E-002 +5.01905000E+002 / PLOG / +1.00000000E-001 +7.47000000E+015 -1.45000000E+000 +4.11290000E+003 / PLOG / +1.00000000E+000 +1.18000000E+019 -2.35000000E+000 +7.29953000E+003 / PLOG / +1.00000000E+001 +2.63000000E+000 +3.46000000E+000 +2.48117000E+003 / PLOG / +1.00000000E+002 +7.37000000E+002 +2.71000000E+000 +5.49647000E+003 / O2+IC3H7<=>HO2+C3H6 +9.84000000E+007 +1.34000000E+000 +5.37912000E+003 !\Author: UB !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING PLOG / +1.00000000E-002 +5.91000000E+009 +4.28000000E-001 -1.43857000E+003 / PLOG / +1.00000000E-001 +1.60000000E+014 -8.45000000E-001 +1.42377000E+003 / PLOG / +1.00000000E+000 +4.05000000E+018 -2.07000000E+000 +4.97147000E+003 / PLOG / +1.00000000E+001 +4.91000000E+017 -1.66000000E+000 +6.96404000E+003 / PLOG / +1.00000000E+002 +9.84000000E+007 +1.34000000E+000 +5.37912000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ OCHCH2CH2O<=>CH2O+CH2CHO +4.94000000E+010 +8.57000000E-001 +5.80920000E+003 !\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING CH3COCH2O<=>CH3CO+CH2O +5.73000000E+013 -2.47000000E-002 +4.47348000E+003 !\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING C2H4OCHO<=>CH3+CHOCHO +1.74000000E+011 +8.33000000E-001 +9.83314000E+003 !\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING C2H4OCHO<=>HCO+CH3CHO +2.12000000E+014 -1.41000000E-001 +1.10866000E+003 !\Author: SP !\Ref: C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: NC3H7 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ NC3H7+O<=>C2H5CHO+H +8.57000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: TSANG AND HAMPSON 1988 !\Comment: WARNING NC3H7+H<=>C3H6+H2 +1.81000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING NC3H7+OH<=>C3H6+H2O +2.40000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING NC3H7+CH3<=>CH4+C3H6 +1.10000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: NC3H7 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: IC3H7 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ IC3H7+H<=>C3H6+H2 +3.61000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING IC3H7+C3H5-A<=>C3H8+C3H4-A +4.58000000E+012 -3.50000000E-001 -1.31000000E+002 !\Author: SP !\Ref: TSANG 1988 !\Comment: WARNING IC3H7+C2H4<=>C3H6+C2H5 +2.65000000E+010 +0.00000000E+000 +6.59800000E+003 !\Author: SP !\Ref: NIST !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: IC3H7 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C3H6O1-2/C3H6O1-3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CJCYCCO=CH3+CH2CO +1.51000000E+014 +0.00000000E+000 +5.99000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CJCYCCO=C2H4+HCO +2.45000000E+014 +0.00000000E+000 +5.85000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CJCYCCO=C2H3+CH2O +3.24000000E+013 +0.00000000E+000 +5.88000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CCYCCJO=CH3CHCHO +8.70000000E+031 -6.90000000E+000 +1.49940000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CCYCCJO=CH3CHCO+H +5.00000000E+013 +0.00000000E+000 +1.48630000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CCYCCJO=C2H5+CO +7.10000000E+012 +0.00000000E+000 +1.42800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !CCYCCO-T1=CH3COCH2 +8.70000000E+031 -6.90000000E+000 +1.49940000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !CCYCJCO=CH3+CH2CO +7.10000000E+012 +0.00000000E+000 +1.42800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2+H=CH2CHOCH2+H2 +1.00000000E+014 +0.00000000E+000 +9.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2+CH3=CH2CHOCH2+CH4 +5.00000000E+002 +0.00000000E+000 +8.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2+C2H5=CH2CHOCH2+C2H6 +1.00000000E+012 +0.00000000E+000 +1.00000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !CH2OCHCH2=CH2O+C2H3 +3.20000000E+014 +0.00000000E+000 +2.00000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2=CH2CHO+CH3 +2.60000000E+016 +0.00000000E+000 +7.10000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2+OH=CH2CHOCH2+H2O +4.68000000E+005 +2.30000000E+000 -7.80700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2+O=CH2CHOCH2+OH +3.88000000E+008 +1.40000000E+000 +2.25000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3OCHCH2+HO2=CH2CHOCH2+H2O2 +1.59000000E-003 +4.60000000E+000 +1.05560000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H3O1-2+H=C2H4O1-2 +2.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2CHO+H=CH3CHO 1.00E+14 0.00 0.0 ! [LIF1994] CH3CO+H=CH3CHO 1.00E+14 0.00 0.0 ! Est. [LIF1994] !=========================================================================================================== !\ENDSUBSPECIES: C3H6O1-2/C3H6O1-3 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C3H8 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C3H6 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2(S)+C2H4<=>CC3H6 +2.71000000E+050 -1.12000000E+001 +1.67000000E+004 !\Author: WARNING !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230 !\Comment: WARNING PLOG / +1.00000000E-002 +1.44000000E+051 -1.31000000E+001 +1.42000000E+004 / PLOG / +1.00000000E-002 +6.16000000E+040 -1.05000000E+001 +5.42810000E+003 / PLOG / +1.00000000E-001 +3.38000000E+054 -1.36000000E+001 +1.65000000E+004 / PLOG / +1.00000000E-001 +6.93000000E+041 -1.03000000E+001 +6.18890000E+003 / PLOG / +1.00000000E+000 +1.35000000E+054 -1.30000000E+001 +1.89000000E+004 / PLOG / +1.00000000E+000 +1.81000000E+037 -8.55000000E+000 +5.52100000E+003 / PLOG / +1.00000000E+001 +2.73000000E+047 -1.08000000E+001 +1.42000000E+004 / PLOG / +1.00000000E+001 +4.26000000E+037 -8.32000000E+000 +4.77020000E+003 / PLOG / +1.00000000E+002 +2.71000000E+050 -1.12000000E+001 +1.67000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+035 -7.37000000E+000 +4.68910000E+003 / CH2(S)+C2H4<=>C3H6 +6.07000000E+047 -9.85000000E+000 +2.21000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.82000000E+057 -1.43000000E+001 +1.71000000E+004 / PLOG / +1.00000000E-002 +1.15000000E+045 -1.11000000E+001 +6.14520000E+003 / PLOG / +1.00000000E-001 +3.84000000E+059 -1.44000000E+001 +1.84000000E+004 / PLOG / +1.00000000E-001 +1.83000000E+045 -1.07000000E+001 +6.63850000E+003 / PLOG / +1.00000000E+000 +2.13000000E+058 -1.35000000E+001 +2.04000000E+004 / PLOG / +1.00000000E+000 +1.30000000E+040 -8.77000000E+000 +5.86380000E+003 / PLOG / +1.00000000E+001 +8.48000000E+052 -1.16000000E+001 +2.07000000E+004 / PLOG / +1.00000000E+001 +2.27000000E+032 -6.14000000E+000 +4.31790000E+003 / PLOG / +1.00000000E+002 +6.07000000E+047 -9.85000000E+000 +2.21000000E+004 / PLOG / +1.00000000E+002 +1.28000000E+024 -3.49000000E+000 +2.52990000E+003 / CH2(S)+C2H4<=>C3H5-A+H +6.51000000E+026 -3.58000000E+000 +1.89000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.20000000E+019 -2.06000000E+000 +1.15000000E+003 / PLOG / +1.00000000E-002 +1.08000000E+007 +1.62000000E+000 -3.17460000E+003 / PLOG / +1.00000000E-001 +2.27000000E+021 -2.44000000E+000 +2.65000000E+003 / PLOG / +1.00000000E-001 +1.37000000E+005 +2.15000000E+000 -3.79920000E+003 / PLOG / +1.00000000E+000 +4.44000000E+035 -6.55000000E+000 +1.39000000E+004 / PLOG / +1.00000000E+000 +3.89000000E+014 -4.20000000E-001 +1.23760000E+003 / PLOG / +1.00000000E+001 +1.18000000E+028 -4.09000000E+000 +1.40000000E+004 / PLOG / +1.00000000E+001 +2.45000000E+010 +6.70000000E-001 +7.50930000E+002 / PLOG / +1.00000000E+002 +6.51000000E+026 -3.58000000E+000 +1.89000000E+004 / PLOG / +1.00000000E+002 +1.81000000E+002 +2.97000000E+000 -7.46030000E+002 / CH2(S)+C2H4<=>C2H3+CH3 +7.36000000E+029 -4.28000000E+000 +2.38000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.77000000E+019 -1.94000000E+000 +6.79000000E+003 / PLOG / +1.00000000E-002 +4.30000000E+012 +1.90000000E-001 -1.10410000E+002 / PLOG / +1.00000000E-001 +1.68000000E+019 -1.80000000E+000 +4.31000000E+003 / PLOG / +1.00000000E-001 +2.26000000E+011 +5.40000000E-001 +4.78100000E+001 / PLOG / +1.00000000E+000 +4.16000000E+024 -3.19000000E+000 +9.76000000E+003 / PLOG / +1.00000000E+000 +4.92000000E+009 +1.02000000E+000 +5.99770000E+002 / PLOG / +1.00000000E+001 +7.89000000E+024 -3.07000000E+000 +1.39000000E+004 / PLOG / +1.00000000E+001 +1.47000000E+008 +1.33000000E+000 +1.22840000E+003 / PLOG / +1.00000000E+002 +7.36000000E+029 -4.28000000E+000 +2.38000000E+004 / PLOG / +1.00000000E+002 +8.11000000E+010 +5.50000000E-001 +5.50650000E+003 / C2H3+CH3<=>C3H5-A+H +5.16000000E+028 -4.03000000E+000 +2.38000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.12000000E+029 -4.95000000E+000 +8.00000000E+003 / PLOG / +1.00000000E-002 +5.73000000E+015 -7.70000000E-001 +1.19590000E+003 / PLOG / +1.00000000E-001 +4.86000000E+030 -5.03000000E+000 +1.13000000E+004 / PLOG / +1.00000000E-001 +2.06000000E+013 -7.40000000E-002 +1.42870000E+003 / PLOG / +1.00000000E+000 +5.30000000E+029 -4.57000000E+000 +1.44000000E+004 / PLOG / +1.00000000E+000 +4.48000000E+010 +6.00000000E-001 +1.42160000E+003 / PLOG / +1.00000000E+001 +1.32000000E+030 -4.54000000E+000 +1.93000000E+004 / PLOG / +1.00000000E+001 +4.10000000E+006 +1.71000000E+000 +1.05690000E+003 / PLOG / +1.00000000E+002 +5.16000000E+028 -4.03000000E+000 +2.38000000E+004 / PLOG / +1.00000000E+002 +1.37000000E-001 +3.91000000E+000 -3.53550000E+002 / C3H6<=>C2H3+CH3 +2.15000000E+064 -1.34000000E+001 +1.35000000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.88000000E+078 -1.87000000E+001 +1.30000000E+005 / PLOG / +1.00000000E-002 +1.69000000E+059 -1.36000000E+001 +1.13290000E+005 / PLOG / +1.00000000E-001 +8.73000000E+076 -1.79000000E+001 +1.32000000E+005 / PLOG / +1.00000000E-001 +2.00000000E+060 -1.37000000E+001 +1.14890000E+005 / PLOG / +1.00000000E+000 +5.80000000E+075 -1.72000000E+001 +1.34000000E+005 / PLOG / +1.00000000E+000 +6.70000000E+054 -1.18000000E+001 +1.13840000E+005 / PLOG / +1.00000000E+001 +8.12000000E+071 -1.58000000E+001 +1.36000000E+005 / PLOG / +1.00000000E+001 +1.06000000E+047 -9.27000000E+000 +1.11510000E+005 / PLOG / +1.00000000E+002 +2.15000000E+064 -1.34000000E+001 +1.35000000E+005 / PLOG / +1.00000000E+002 +7.29000000E+038 -6.70000000E+000 +1.08740000E+005 / C3H6<=>C3H5-A+H +8.05000000E+056 -1.15000000E+001 +1.22000000E+005 !\Author: WARNING !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230 !\Comment: WARNING PLOG / +1.00000000E-002 +9.16000000E+074 -1.76000000E+001 +1.20000000E+005 / PLOG / +1.00000000E-002 +2.98000000E+054 -1.23000000E+001 +1.01200000E+005 / PLOG / +1.00000000E-001 +1.73000000E+070 -1.60000000E+001 +1.20000000E+005 / PLOG / +1.00000000E-001 +1.37000000E+043 -8.87000000E+000 +9.63650000E+004 / PLOG / +1.00000000E+000 +1.08000000E+071 -1.59000000E+001 +1.24860000E+005 / PLOG / +1.00000000E+000 +6.28000000E+042 -8.51000000E+000 +9.80040000E+004 / PLOG / +1.00000000E+001 +6.40000000E+065 -1.42000000E+001 +1.25000000E+005 / PLOG / +1.00000000E+001 +4.73000000E+035 -6.26000000E+000 +9.56440000E+004 / PLOG / +1.00000000E+002 +8.05000000E+056 -1.15000000E+001 +1.22000000E+005 / PLOG / +1.00000000E+002 +4.34000000E+028 -4.06000000E+000 +9.31140000E+004 / C3H6<=>CC3H6 +1.45000000E+062 -1.36000000E+001 +1.10000000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.26000000E+064 -1.56000000E+001 +9.50000000E+004 / PLOG / +1.00000000E-002 +4.84000000E+041 -9.62000000E+000 +7.95280000E+004 / PLOG / +1.00000000E-001 +3.94000000E+067 -1.62000000E+001 +1.01000000E+005 / PLOG / +1.00000000E-001 +8.07000000E+044 -1.02000000E+001 +8.26710000E+004 / PLOG / +1.00000000E+000 +6.14000000E+068 -1.62000000E+001 +1.06000000E+005 / PLOG / +1.00000000E+000 +1.15000000E+047 -1.06000000E+001 +8.55020000E+004 / PLOG / +1.00000000E+001 +9.70000000E+066 -1.53000000E+001 +1.09000000E+005 / PLOG / +1.00000000E+001 +1.33000000E+039 -7.98000000E+000 +8.33030000E+004 / PLOG / +1.00000000E+002 +1.45000000E+062 -1.36000000E+001 +1.10000000E+005 / PLOG / +1.00000000E+002 +4.97000000E+031 -5.60000000E+000 +8.09870000E+004 / CC3H6<=>C3H5-A+H +4.82000000E+057 -1.17000000E+001 +1.18000000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.33000000E+063 -1.46000000E+001 +1.03000000E+005 / PLOG / +1.00000000E-002 +1.12000000E+040 -8.37000000E+000 +8.58360000E+004 / PLOG / +1.00000000E-001 +7.03000000E+063 -1.44000000E+001 +1.07000000E+005 / PLOG / +1.00000000E-001 +1.06000000E+041 -8.33000000E+000 +8.84990000E+004 / PLOG / +1.00000000E+000 +5.07000000E+064 -1.43000000E+001 +1.12000000E+005 / PLOG / +1.00000000E+000 +8.23000000E+043 -8.88000000E+000 +9.29070000E+004 / PLOG / +1.00000000E+001 +4.92000000E+061 -1.32000000E+001 +1.15000000E+005 / PLOG / +1.00000000E+001 +1.27000000E+039 -7.33000000E+000 +9.34010000E+004 / PLOG / +1.00000000E+002 +4.82000000E+057 -1.17000000E+001 +1.18000000E+005 / PLOG / +1.00000000E+002 +1.45000000E+028 -4.02000000E+000 +9.09950000E+004 / CC3H6<=>C2H3+CH3 +7.87000000E+062 -1.31000000E+001 +1.27000000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.31000000E+064 -1.51000000E+001 +1.11000000E+005 / PLOG / +1.00000000E-002 +1.51000000E+049 -1.10000000E+001 +9.97480000E+004 / PLOG / +1.00000000E-001 +8.29000000E+064 -1.47000000E+001 +1.14000000E+005 / PLOG / +1.00000000E-001 +1.05000000E+045 -9.46000000E+000 +9.92750000E+004 / PLOG / +1.00000000E+000 +1.00000000E+070 -1.57000000E+001 +1.22000000E+005 / PLOG / +1.00000000E+000 +3.39000000E+050 -1.06000000E+001 +1.04220000E+005 / PLOG / +1.00000000E+001 +1.66000000E+067 -1.46000000E+001 +1.24000000E+005 / PLOG / +1.00000000E+001 +1.76000000E+047 -9.43000000E+000 +1.04930000E+005 / PLOG / +1.00000000E+002 +7.87000000E+062 -1.31000000E+001 +1.27000000E+005 / PLOG / +1.00000000E+002 +1.88000000E+039 -6.93000000E+000 +1.03980000E+005 / C3H5-T+H<=>C3H6 +1.15000000E+050 -1.04000000E+001 +2.33000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.96000000E+060 -1.52000000E+001 +1.80000000E+004 / PLOG / +1.00000000E-002 +1.49000000E+048 -1.20000000E+001 +7.20330000E+003 / PLOG / +1.00000000E-001 +3.20000000E+062 -1.51000000E+001 +2.01000000E+004 / PLOG / +1.00000000E-001 +6.76000000E+046 -1.11000000E+001 +7.62990000E+003 / PLOG / +1.00000000E+000 +2.31000000E+060 -1.40000000E+001 +2.19000000E+004 / PLOG / +1.00000000E+000 +1.09000000E+040 -8.66000000E+000 +6.44780000E+003 / PLOG / +1.00000000E+001 +3.69000000E+054 -1.20000000E+001 +2.21000000E+004 / PLOG / +1.00000000E+001 +2.38000000E+031 -5.73000000E+000 +4.50600000E+003 / PLOG / +1.00000000E+002 +1.15000000E+050 -1.04000000E+001 +2.33000000E+004 / PLOG / +1.00000000E+002 +5.69000000E+025 -3.83000000E+000 +3.25040000E+003 / C3H5-T+H<=>C3H5-A+H +2.28000000E+029 -4.12000000E+000 +2.09000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.11000000E+017 -1.08000000E+000 +1.29000000E+003 / PLOG / +1.00000000E-002 +6.41000000E+003 +2.61000000E+000 -3.77840000E+003 / PLOG / +1.00000000E-001 +9.05000000E+029 -4.91000000E+000 +8.54000000E+003 / PLOG / +1.00000000E-001 +5.19000000E+014 -3.00000000E-001 +1.09040000E+003 / PLOG / +1.00000000E+000 +2.98000000E+030 -4.79000000E+000 +1.20000000E+004 / PLOG / +1.00000000E+000 +8.17000000E+011 +4.90000000E-001 +1.18460000E+003 / PLOG / +1.00000000E+001 +8.22000000E+028 -4.14000000E+000 +1.54000000E+004 / PLOG / +1.00000000E+001 +2.79000000E+009 +1.09000000E+000 +1.18750000E+003 / PLOG / +1.00000000E+002 +2.28000000E+029 -4.12000000E+000 +2.09000000E+004 / PLOG / +1.00000000E+002 +6.75000000E+003 +2.70000000E+000 +3.73800000E+002 / C3H5-T+H<=>C2H3+CH3 +3.15000000E+032 -4.83000000E+000 +2.60000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.31000000E+016 -6.90000000E-001 +5.20000000E+003 / PLOG / +1.00000000E-002 +8.04000000E+013 -1.40000000E-001 +1.15000000E+003 / PLOG / +1.00000000E-001 +9.04000000E+016 -8.10000000E-001 +4.80000000E+003 / PLOG / +1.00000000E-001 +7.17000000E+010 +6.70000000E-001 +6.73800000E+002 / PLOG / +1.00000000E+000 +2.01000000E+024 -2.86000000E+000 +1.09000000E+004 / PLOG / +1.00000000E+000 +9.97000000E+008 +1.36000000E+000 +1.59640000E+003 / PLOG / +1.00000000E+001 +2.75000000E+026 -3.31000000E+000 +1.58000000E+004 / PLOG / +1.00000000E+001 +7.41000000E+007 +1.57000000E+000 +2.10880000E+003 / PLOG / +1.00000000E+002 +3.15000000E+032 -4.83000000E+000 +2.60000000E+004 / PLOG / +1.00000000E+002 +2.70000000E+012 +3.20000000E-001 +6.79180000E+003 / C3H5-S+H<=>C3H6 +1.42000000E+014 -6.00000000E-002 +2.40000000E+001 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.82000000E+056 -1.42800000E+001 +1.64070000E+004 / PLOG / +1.00000000E-002 +1.95000000E+045 -1.14000000E+001 +6.30900000E+003 / PLOG / +1.00000000E-001 +1.24000000E+062 -1.52200000E+001 +1.91120000E+004 / PLOG / +1.00000000E-001 +2.65000000E+048 -1.17500000E+001 +7.58400000E+003 / PLOG / +1.00000000E+000 +3.77000000E+060 -1.42400000E+001 +2.06030000E+004 / PLOG / +1.00000000E+000 +4.28000000E+042 -9.54000000E+000 +6.78900000E+003 / PLOG / +1.00000000E+001 +9.10000000E+056 -1.27400000E+001 +2.22840000E+004 / PLOG / +1.00000000E+001 +4.44000000E+034 -6.79000000E+000 +5.17000000E+003 / PLOG / +1.00000000E+002 +6.39000000E+049 -1.03500000E+001 +2.19020000E+004 / PLOG / +1.00000000E+002 +5.11000000E+026 -4.13000000E+000 +3.31300000E+003 / PLOG / +1.00000000E+003 +1.42000000E+014 -6.00000000E-002 +2.40000000E+001 / PLOG / +1.00000000E+003 +4.42000000E+011 +6.50000000E-001 -3.06000000E+002 / C3H5-S+H<=>C3H5-A+H +3.74000000E+028 -3.92000000E+000 +1.85610000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.47000000E+016 -8.40000000E-001 +7.11000000E+002 / PLOG / +1.00000000E-002 +4.53000000E+002 +2.94000000E+000 -4.34200000E+003 / PLOG / +1.00000000E-001 +1.47000000E+021 -2.26000000E+000 +3.18000000E+003 / PLOG / +1.00000000E-001 +3.31000000E+011 +5.90000000E-001 -7.49000000E+002 / PLOG / +1.00000000E+000 +1.75000000E+030 -4.82000000E+000 +1.02840000E+004 / PLOG / +1.00000000E+000 +1.59000000E+013 +1.60000000E-001 +9.63000000E+002 / PLOG / +1.00000000E+001 +7.23000000E+028 -4.17000000E+000 +1.36140000E+004 / PLOG / +1.00000000E+001 +1.24000000E+010 +9.80000000E-001 +8.42000000E+002 / PLOG / +1.00000000E+002 +3.74000000E+028 -3.92000000E+000 +1.85610000E+004 / PLOG / +1.00000000E+002 +1.36000000E+006 +2.06000000E+000 +4.47000000E+002 / C3H5-S+H<=>C2H3+CH3 +9.72000000E+030 -4.44000000E+000 +2.28340000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.43000000E+016 -5.90000000E-001 +4.57300000E+003 / PLOG / +1.00000000E-002 +4.31000000E+013 -1.00000000E-002 +4.35000000E+002 / PLOG / +1.00000000E-001 +1.76000000E+015 -3.14000000E-001 +3.08700000E+003 / PLOG / +1.00000000E-001 +9.21000000E+013 -2.20000000E-001 +7.82000000E+002 / PLOG / +1.00000000E+000 +2.09000000E+022 -2.34000000E+000 +8.15700000E+003 / PLOG / +1.00000000E+000 +9.24000000E+009 +1.12000000E+000 +8.44000000E+002 / PLOG / +1.00000000E+001 +1.76000000E+025 -3.01000000E+000 +1.31770000E+004 / PLOG / +1.00000000E+001 +4.40000000E+008 +1.41000000E+000 +1.35100000E+003 / PLOG / +1.00000000E+002 +9.72000000E+030 -4.44000000E+000 +2.28340000E+004 / PLOG / +1.00000000E+002 +6.46000000E+012 +2.20000000E-001 +5.46900000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C3H6+H<=>C3H5-A+H2 +3.64400000E+005 +2.45500000E+000 +4.36120000E+003 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: REFIT TO REMOVE NEGATIVE A-FACTOR C3H6+O2<=>C3H5-A+HO2 6.62E+17 -1.160E+00 45100.000!IC4H8/2 C3H6+O<=>C3H5-A+OH 0.968E-2 4.54 -2468.4!\AUTHOR:sp !\REF: Bedjanian, Morin, J. Phys. Chem. A 2017, 121, 1553-1562!\COMMENT: WARNING: C3H6+OH<=>C3H5-A+H2O 2.10E+07 1.77E+00 2.71E+02!\AUTHOR:SP !\REF: WARNING: ic4h8/2 rate!\COMMENT: WARNING: C3H6+HO2<=>C3H5-A+H2O2 +7.71000000E-002 +4.40000000E+000 +1.35470000E+004 !\Author: SP !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C3H6+CH3<=>C3H5-A+CH4 +5.52000000E+001 +3.27000000E+000 +7.15000000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: ADDED FROM LLNL PAH C3H6+CH3O<=>C3H5-A+CH3OH +8.40000000E+010 +0.00000000E+000 +2.60000000E+003 !\Author: WARNING !\Ref: BILL !\Comment: WARNING !C3H6+CH3O2<=>C3H5-A+CH3O2H +7.68000000E-002 +4.40300000E+000 +1.35472000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H6+HO2 !\Comment: WARNING C3H6+CH3O2<=>C3H5-A+CH3O2H 7.71E-02 4.40E+00 1.45E+04 C3H6+C2H5<=>C3H5-A+C2H6 +1.00000000E+011 +0.00000000E+000 +9.80000000E+003 !\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING C3H6+C2H5O2<=>C3H5-A+C2H5O2H 7.68E-02 4.40E+00 1.55E+04 C3H6+CH3CO3<=>C3H5-A+CH3CO3H +7.68000000E-002 +4.40300000E+000 +1.35472000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H6+HO2 !\Comment: WARNING C3H6+IC3H7O2<=>C3H5-A+IC3H7O2H 7.68E-02 4.40E+00 1.65E+04 C3H6+NC3H7O2<=>C3H5-A+NC3H7O2H 7.68E-02 4.40E+00 1.65E+04 C3H6+H<=>C3H5-T+H2 +1.49800000E+002 +3.38100000E+000 +8.90950000E+003 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING C3H6+O<=>C3H5-T+OH +6.03000000E+010 +7.00000000E-001 +7.63200000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H4 !\Comment: WARNING C3H6+OH<=>C3H5-T+H2O +8.37000000E+012 +0.00000000E+000 +4.51049000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H6+OH<=>C3H5-S+H2O +4.34000000E+012 +0.00000000E+000 +4.53433400E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H6+HO2<=>C3H5-T+H2O2 +1.56000000E+004 +2.82000000E+000 +2.44279000E+004 !\Author: WARNING !\Ref: C3 NUIG CALCULATION J.M !\Comment: WARNING C3H6+O2<=>C3H5-T+HO2 +1.00000000E+013 +0.00000000E+000 +5.87700000E+004 !\Author: WARNING !\Ref: ESTIMATE C3 NUIG S. M. BURKE !\Comment: WARNING C3H6+CH3<=>C3H5-T+CH4 +8.90000000E+001 +3.29000000E+000 +1.46000000E+004 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: ADDED FROM LLNL PAH C3H6+H<=>C3H5-S+H2 +5.10100000E+002 +3.23400000E+000 +1.23570000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING DUP C3H6+H<=>C3H5-S+H2 +3.96900000E+002 +3.25200000E+000 +1.20070000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING DUP C3H6+O2<=>C3H5-S+HO2 +2.00000000E+013 +0.00000000E+000 +6.22700000E+004 !\Author: WARNING !\Ref: ESTIMATE C3 NUIG S. M. BURKE !\Comment: WARNING C3H6+O<=>C3H5-S+OH +1.20000000E+011 +7.00000000E-001 +8.95910000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H4 !\Comment: WARNING C3H6+HO2<=>C3H5-S+H2O2 +9.57000000E+002 +3.05900000E+000 +2.07986000E+004 !\Author: WARNING !\Ref: C3 NUIG CALCULATION J.M !\Comment: WARNING C3H6+CH3<=>C3H5-S+CH4 +7.19000000E+002 +2.93800000E+000 +1.39130000E+004 !\Author: SP !\Ref: KUN, CBS-QB3 03.2014 !\Comment: WARNING C3H5-S+CH2O<=>C3H6+HCO +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C3H6+C2H3<=>C3H5-S+C2H4 +9.40000000E+001 +3.13000000E+000 +8.30000000E+003 !\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING C3H6+C2H3<=>C3H5-T+C2H4 +2.90000000E+002 +3.03000000E+000 +6.20000000E+003 !\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING C3H6+C2H3<=>C3H5-A+C2H4 +5.40000000E+001 +3.34000000E+000 +3.00000000E+003 !\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ C3H6+O=CH3CHCHO+H +1.17000000E-003 +4.94000000E+000 -2.42280000E+003 !\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C3H6+O=CH3COCH2+H +1.17000000E-003 +4.94000000E+000 -2.42280000E+003 !\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C3H6+O=CH2CHO+CH3 +9.24000000E+008 +1.20000000E+000 -2.38300000E+002 !\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C3H6+O=C2H5+HCO +6.23000000E+009 +7.90000000E-001 -1.47000000E+002 !\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C3H6+O=C2H4+CH2O +1.46000000E+005 +2.36500000E+000 -8.32100000E+002 !\Author: SP !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ C3H6+H<=>NC3H7 +4.22000000E+027 -4.39000000E+000 +9.34580000E+003 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727 !\Comment: WARNING PLOG / +1.30000000E-003 +7.99000000E+081 -2.31610000E+001 +2.22390000E+004 / PLOG / +1.30000000E-003 +1.85000000E+026 -5.83000000E+000 +3.86580000E+003 / PLOG / +4.00000000E-002 +4.24000000E+068 -1.84270000E+001 +1.96650000E+004 / PLOG / +4.00000000E-002 +2.82000000E+030 -6.49000000E+000 +5.47080000E+003 / PLOG / +1.00000000E+000 +1.04000000E+049 -1.15000000E+001 +1.53590000E+004 / PLOG / +1.00000000E+000 +3.78000000E+028 -5.57000000E+000 +5.62510000E+003 / PLOG / +1.00000000E+001 +6.20000000E+041 -8.89200000E+000 +1.46370000E+004 / PLOG / +1.00000000E+001 +1.46000000E+025 -4.28000000E+000 +5.24780000E+003 / PLOG / +1.00000000E+002 +4.22000000E+027 -4.39000000E+000 +9.34580000E+003 / PLOG / +1.00000000E+002 +1.00000000E-010 +0.00000000E+000 +0.00000000E+000 / C3H6+H<=>C2H4+CH3 +1.32000000E+023 -2.42000000E+000 +1.65000000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727 !\Comment: WARNING PLOG / +1.30000000E-003 +1.54000000E+009 +1.35000000E+000 +2.54200000E+003 / PLOG / +1.30000000E-003 +1.00000000E-010 +0.00000000E+000 +0.00000000E+000 / PLOG / +4.00000000E-002 +7.88000000E+010 +8.70000000E-001 +3.59960000E+003 / PLOG / +4.00000000E-002 +1.00000000E-010 +0.00000000E+000 +0.00000000E+000 / PLOG / +1.00000000E+000 +2.67000000E+012 +4.70000000E-001 +5.43110000E+003 / PLOG / +1.00000000E+000 +1.00000000E-010 +0.00000000E+000 +0.00000000E+000 / PLOG / +1.00000000E+001 +9.25000000E+022 -2.60000000E+000 +1.28980000E+004 / PLOG / +1.00000000E+001 +1.24000000E+005 +2.52000000E+000 +3.67910000E+003 / PLOG / +1.00000000E+002 +1.32000000E+023 -2.42000000E+000 +1.65000000E+004 / PLOG / +1.00000000E+002 +2.51000000E+003 +2.91000000E+000 +3.98090000E+003 / C3H6+H<=>IC3H7 +1.11000000E+050 -1.08000000E+001 +2.02020000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727 !\Comment: WARNING PLOG / +1.30000000E-003 +1.35000000E+044 -1.06800000E+001 +8.19640000E+003 / PLOG / +1.30000000E-003 +2.17000000E+130 -3.25800000E+001 +1.36140000E+005 / PLOG / +4.00000000E-002 +2.11000000E+057 -1.42300000E+001 +1.51470000E+004 / PLOG / +4.00000000E-002 +2.25000000E+029 -5.84000000E+000 +4.24190000E+003 / PLOG / +1.00000000E+000 +3.26000000E+061 -1.49400000E+001 +2.01610000E+004 / PLOG / +1.00000000E+000 +1.06000000E+030 -5.63000000E+000 +5.61340000E+003 / PLOG / +1.00000000E+001 +5.30000000E+056 -1.31200000E+001 +2.06670000E+004 / PLOG / +1.00000000E+001 +6.11000000E+026 -4.44000000E+000 +5.18230000E+003 / PLOG / +1.00000000E+002 +1.11000000E+050 -1.08000000E+001 +2.02020000E+004 / PLOG / +1.00000000E+002 +2.73000000E+023 -3.26000000E+000 +4.59700000E+003 / C2H4+CH3<=>NC3H7 +2.04000000E+040 -8.25000000E+000 +2.42140000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727 !\Comment: WARNING PLOG / +1.30000000E-003 +8.67000000E+048 -1.25400000E+001 +1.82060000E+004 / PLOG / +1.30000000E-003 +1.12000000E+043 -1.13000000E+001 +1.30800000E+004 / PLOG / +4.00000000E-002 +1.06000000E+049 -1.20400000E+001 +2.00010000E+004 / PLOG / +4.00000000E-002 +7.28000000E+039 -9.88000000E+000 +1.31640000E+004 / PLOG / +1.00000000E+000 +7.67000000E+047 -1.11700000E+001 +2.23660000E+004 / PLOG / +1.00000000E+000 +2.60000000E+033 -7.46000000E+000 +1.24160000E+004 / PLOG / +1.00000000E+001 +1.81000000E+045 -1.00300000E+001 +2.37690000E+004 / PLOG / +1.00000000E+001 +3.85000000E+027 -5.38000000E+000 +1.14550000E+004 / PLOG / +1.00000000E+002 +2.04000000E+040 -8.25000000E+000 +2.42140000E+004 / PLOG / +1.00000000E+002 +1.66000000E+021 -3.17000000E+000 +1.02410000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ C3H5-A+H<=>C3H4-A+H2 +1.23200000E+003 +3.03500000E+000 +2.58200000E+003 !\Author: WARNING !\Ref: KLIPPENSTEIN & HARDING 2007 !\Comment: WARNING C3H5-A+OH<=>C3H4-A+H2O +6.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING C3H5-A+CH3<=>C3H4-A+CH4 +3.00000000E+012 -3.20000000E-001 -1.31000000E+002 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-A+C2H5<=>C3H4-A+C2H6 +4.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING C3H5-A+C2H3<=>C3H4-A+C2H4 +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING C3H4-A+C3H4-A<=>C3H5-A+C3H3 +5.00000000E+014 +0.00000000E+000 +6.47467000E+004 !\Author: WARNING !\Ref: ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230(2005) !\Comment: WARNING C3H5-S+CH3<=>C3H4-A+CH4 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING C3H5-S+CH3<=>C3H4-P+CH4 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-T+H<=>C3H4-P+H2 +3.34000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-T+CH3<=>C3H4-P+CH4 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+C3H5-A<=>C3H4-A+C3H6 +1.46000000E+028 -5.50000000E+000 +7.41000000E+003 !\Author: WARNING !\Ref: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 !\Comment: WARNING PLOG / +1.00000000E+000 +4.77000000E+040 -9.30000000E+000 +1.24700000E+004 / PLOG / +4.00000000E+000 +3.97000000E+032 -6.80000000E+000 +9.18000000E+003 / PLOG / +1.00000000E+001 +1.46000000E+028 -5.50000000E+000 +7.41000000E+003 / C3H5-A+C2H5<=>C2H4+C3H6 +4.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING C3H5-A+HCO<=>C3H6+CO +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-S+HCO<=>C3H6+CO +9.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-S+O<=>C2H4+HCO +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-S+OH=>C2H4+HCO+H +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-S+HO2=>C2H4+HCO+OH +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-T+O<=>CH3+CH2CO +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-T+OH=>CH3+CH2CO+H +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-T+HO2=>CH3+CH2CO+OH +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H5-T+HCO<=>C3H6+CO +9.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+O<=>C2H3CHO+H +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+OH=>C2H3CHO+H+H +1.60000000E+020 -1.56000000E+000 +2.63300000E+004 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING PLOG / +1.00000000E-001 +5.30000000E+037 -6.71000000E+000 +2.93060000E+004 / PLOG / +1.00000000E+000 +4.20000000E+032 -5.16000000E+000 +3.01260000E+004 / PLOG / +1.00000000E+001 +1.60000000E+020 -1.56000000E+000 +2.63300000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+O2<=>C3H4-A+HO2 +2.18000000E+021 -2.85000000E+000 +3.07550000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING PLOG / +1.00000000E+000 +4.99000000E+015 -1.40000000E+000 +2.24280000E+004 / PLOG / +1.00000000E+001 +2.18000000E+021 -2.85000000E+000 +3.07550000E+004 / C3H5-A+O2<=>CH3CO+CH2O +7.14000000E+015 -1.21000000E+000 +2.10460000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING PLOG / +1.00000000E+000 +1.19000000E+015 -1.01000000E+000 +2.01280000E+004 / PLOG / +1.00000000E+001 +7.14000000E+015 -1.21000000E+000 +2.10460000E+004 / C3H5-A+O2<=>C2H3CHO+OH +2.47000000E+013 -4.50000000E-001 +2.30170000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING PLOG / +1.00000000E+000 +1.82000000E+013 -4.10000000E-001 +2.28590000E+004 / PLOG / +1.00000000E+001 +2.47000000E+013 -4.50000000E-001 +2.30170000E+004 / C3H5-S+O2<=>CH3CCHO+OH +5.11000000E+015 -1.02000000E+000 +1.09700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.60000000E+008 +8.20000000E-001 +2.14000000E+003 / PLOG / +1.00000000E-001 +5.95000000E+008 +7.90000000E-001 +2.23100000E+003 / PLOG / +3.16000000E-001 +1.09000000E+009 +7.20000000E-001 +2.44500000E+003 / PLOG / +1.00000000E+000 +5.81000000E+009 +5.20000000E-001 +3.04600000E+003 / PLOG / +3.16000000E+000 +1.94000000E+011 +1.00000000E-001 +4.36400000E+003 / PLOG / +1.00000000E+001 +2.94000000E+013 -4.90000000E-001 +6.47700000E+003 / PLOG / +3.16000000E+001 +2.27000000E+015 -9.80000000E-001 +8.91900000E+003 / PLOG / +1.00000000E+002 +5.11000000E+015 -1.02000000E+000 +1.09700000E+004 / C3H5-S+O2<=>CH3CHCHO+O +3.47000000E+013 -2.40000000E-001 +8.63900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.84000000E+009 +8.30000000E-001 +1.96300000E+003 / PLOG / +1.00000000E-001 +2.34000000E+009 +8.10000000E-001 +2.04900000E+003 / PLOG / +3.16000000E-001 +4.10000000E+009 +7.40000000E-001 +2.25000000E+003 / PLOG / +1.00000000E+000 +1.91000000E+010 +5.50000000E-001 +2.80700000E+003 / PLOG / +3.16000000E+000 +4.47000000E+011 +1.80000000E-001 +4.01400000E+003 / PLOG / +1.00000000E+001 +2.99000000E+013 -3.10000000E-001 +5.86200000E+003 / PLOG / +3.16000000E+001 +3.85000000E+014 -5.90000000E-001 +7.71300000E+003 / PLOG / +1.00000000E+002 +3.47000000E+013 -2.40000000E-001 +8.63900000E+003 / C3H5-S+O2<=>C3H4-P+HO2 +2.77000000E+013 -5.50000000E-001 +1.26600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.44000000E+006 +1.21000000E+000 +4.63700000E+003 / PLOG / +1.00000000E-001 +6.73000000E+006 +1.19000000E+000 +4.71200000E+003 / PLOG / +3.16000000E-001 +1.08000000E+007 +1.13000000E+000 +4.88100000E+003 / PLOG / +1.00000000E+000 +3.89000000E+007 +9.80000000E-001 +5.34200000E+003 / PLOG / +3.16000000E+000 +6.41000000E+008 +6.40000000E-001 +6.39100000E+003 / PLOG / +1.00000000E+001 +5.50000000E+010 +1.20000000E-001 +8.21800000E+003 / PLOG / +3.16000000E+001 +4.85000000E+012 -3.90000000E-001 +1.05300000E+004 / PLOG / +1.00000000E+002 +2.77000000E+013 -5.50000000E-001 +1.26600000E+004 / C3H5-S+O2<=>CH3CHCO+OH +7.33000000E+006 +1.42000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.61000000E+001 +2.92000000E+000 +6.82200000E+003 / PLOG / +1.00000000E-001 +1.81000000E+001 +2.91000000E+000 +6.86300000E+003 / PLOG / +3.16000000E-001 +2.38000000E+001 +2.88000000E+000 +6.95900000E+003 / PLOG / +1.00000000E+000 +5.27000000E+001 +2.78000000E+000 +7.23800000E+003 / PLOG / +3.16000000E+000 +3.77000000E+002 +2.55000000E+000 +7.94800000E+003 / PLOG / +1.00000000E+001 +1.46000000E+004 +2.11000000E+000 +9.35600000E+003 / PLOG / +3.16000000E+001 +1.10000000E+006 +1.61000000E+000 +1.13300000E+004 / PLOG / +1.00000000E+002 +7.33000000E+006 +1.42000000E+000 +1.31000000E+004 / C3H5-S+O2<=>C2H3CHO+OH +8.16000000E+016 -1.34000000E+000 +7.00500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.51000000E+014 -8.50000000E-001 +1.31900000E+003 / PLOG / +1.00000000E-001 +4.73000000E+014 -8.50000000E-001 +1.33700000E+003 / PLOG / +3.16000000E-001 +6.20000000E+014 -8.90000000E-001 +1.43000000E+003 / PLOG / +1.00000000E+000 +2.46000000E+015 -1.05000000E+000 +1.91200000E+003 / PLOG / +3.16000000E+000 +7.29000000E+016 -1.46000000E+000 +3.19400000E+003 / PLOG / +1.00000000E+001 +4.24000000E+018 -1.93000000E+000 +5.09400000E+003 / PLOG / +3.16000000E+001 +1.18000000E+019 -2.01000000E+000 +6.66600000E+003 / PLOG / +1.00000000E+002 +8.16000000E+016 -1.34000000E+000 +7.00500000E+003 / C3H5-S+O2<=>CH2CHOCHO+H +6.81000000E+018 -1.93000000E+000 +8.29700000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.90000000E+015 -1.20000000E+000 +1.68000000E+003 / PLOG / +1.00000000E-001 +5.11000000E+015 -1.20000000E+000 +1.69400000E+003 / PLOG / +3.16000000E-001 +6.64000000E+015 -1.23000000E+000 +1.78300000E+003 / PLOG / +1.00000000E+000 +2.67000000E+016 -1.40000000E+000 +2.26700000E+003 / PLOG / +3.16000000E+000 +8.46000000E+017 -1.81000000E+000 +3.57300000E+003 / PLOG / +1.00000000E+001 +5.18000000E+019 -2.29000000E+000 +5.51300000E+003 / PLOG / +3.16000000E+001 +2.41000000E+020 -2.43000000E+000 +7.31600000E+003 / PLOG / +1.00000000E+002 +6.81000000E+018 -1.93000000E+000 +8.29700000E+003 / C3H5-S+O2<=>CH3+CHOCHO +7.49000000E+015 -1.17000000E+000 +7.57600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.82000000E+012 -3.00000000E-001 +7.45200000E+002 / PLOG / +1.00000000E-001 +1.93000000E+012 -3.10000000E-001 +7.66700000E+002 / PLOG / +3.16000000E-001 +2.56000000E+012 -3.50000000E-001 +8.66800000E+002 / PLOG / +1.00000000E+000 +1.03000000E+013 -5.10000000E-001 +1.35700000E+003 / PLOG / +3.16000000E+000 +3.15000000E+014 -9.20000000E-001 +2.65500000E+003 / PLOG / +1.00000000E+001 +2.28000000E+016 -1.42000000E+000 +4.62800000E+003 / PLOG / +3.16000000E+001 +1.43000000E+017 -1.59000000E+000 +6.48000000E+003 / PLOG / +1.00000000E+002 +7.49000000E+015 -1.17000000E+000 +7.57600000E+003 / C3H5-S+O2<=>CH2O+CH3CO +1.11000000E+016 -1.48000000E+000 +6.90600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.00000000E+014 -1.31000000E+000 +1.70900000E+003 / PLOG / +1.00000000E-001 +8.24000000E+014 -1.31000000E+000 +1.71800000E+003 / PLOG / +3.16000000E-001 +1.05000000E+015 -1.34000000E+000 +1.79700000E+003 / PLOG / +1.00000000E+000 +4.18000000E+015 -1.51000000E+000 +2.27400000E+003 / PLOG / +3.16000000E+000 +2.30000000E+018 -2.27000000E+000 +4.42900000E+003 / PLOG / +1.00000000E+001 +3.06000000E+017 -2.00000000E+000 +4.52800000E+003 / PLOG / +3.16000000E+001 +4.91000000E+018 -2.29000000E+000 +6.70900000E+003 / PLOG / +1.00000000E+002 +1.11000000E+016 -1.48000000E+000 +6.90600000E+003 / C3H5-S+O2<=>CH3CHO+HCO +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.03000000E+018 -1.90000000E+000 +2.18700000E+003 / PLOG / +1.00000000E-001 +3.05000000E+018 -1.90000000E+000 +2.18600000E+003 / PLOG / +3.16000000E-001 +3.73000000E+018 -1.93000000E+000 +2.24600000E+003 / PLOG / +1.00000000E+000 +1.50000000E+019 -2.10000000E+000 +2.71200000E+003 / PLOG / +3.16000000E+000 +5.19000000E+020 -2.52000000E+000 +4.03200000E+003 / PLOG / +1.00000000E+001 +1.49000000E+022 -2.90000000E+000 +5.75200000E+003 / PLOG / +3.16000000E+001 +1.56000000E+023 -3.14000000E+000 +7.82400000E+003 / PLOG / +1.00000000E+002 +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 / C3H5-S+O2<=>CO2+C2H5 +9.18000000E+018 -2.39000000E+000 +8.50800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.66000000E+016 -1.77000000E+000 +2.16000000E+003 / PLOG / +1.00000000E-001 +1.69000000E+016 -1.77000000E+000 +2.16400000E+003 / PLOG / +3.16000000E-001 +2.12000000E+016 -1.80000000E+000 +2.23600000E+003 / PLOG / +1.00000000E+000 +8.51000000E+016 -1.97000000E+000 +2.70900000E+003 / PLOG / +3.16000000E+000 +2.85000000E+018 -2.39000000E+000 +4.02500000E+003 / PLOG / +1.00000000E+001 +1.20000000E+020 -2.81000000E+000 +5.85800000E+003 / PLOG / +3.16000000E+001 +6.93000000E+020 -2.98000000E+000 +7.74800000E+003 / PLOG / +1.00000000E+002 +9.18000000E+018 -2.39000000E+000 +8.50800000E+003 / C3H5-S+O2<=>CH2OH+CH2CO +6.81000000E+007 +6.30000000E-001 +3.59000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.08000000E+009 -1.30000000E-001 +6.34000000E+002 / PLOG / +1.00000000E-001 +9.69000000E+009 -1.30000000E-001 +6.58400000E+002 / PLOG / +3.16000000E-001 +1.31000000E+010 -1.70000000E-001 +7.65800000E+002 / PLOG / +1.00000000E+000 +5.31000000E+010 -3.40000000E-001 +1.26100000E+003 / PLOG / +3.16000000E+000 +3.72000000E+012 -8.50000000E-001 +2.82000000E+003 / PLOG / +1.00000000E+001 +3.19000000E+007 +6.00000000E-001 -2.62000000E+001 / PLOG / +3.16000000E+001 +3.09000000E+011 -4.70000000E-001 +4.10600000E+003 / PLOG / +1.00000000E+002 +6.81000000E+007 +6.30000000E-001 +3.59000000E+003 / C3H5-T+O2<=>CH3COCH2+O +9.27000000E+025 -3.80000000E+000 +1.39100000E+004 !\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +7.16000000E+020 -2.67000000E+000 +6.74200000E+003 / PLOG / +1.00000000E-002 +1.24000000E+010 +6.20000000E-001 -2.77600000E+002 / PLOG / +1.00000000E-001 +7.02000000E+020 -2.67000000E+000 +6.71300000E+003 / PLOG / +1.00000000E-001 +1.29000000E+010 +6.20000000E-001 -2.47700000E+002 / PLOG / +3.16000000E-001 +8.97000000E+020 -2.70000000E+000 +6.72400000E+003 / PLOG / +3.16000000E-001 +1.51000000E+010 +6.00000000E-001 -1.62500000E+002 / PLOG / +1.00000000E+000 +6.45000000E+020 -2.65000000E+000 +6.48900000E+003 / PLOG / +1.00000000E+000 +1.84000000E+010 +5.80000000E-001 +3.84000000E+001 / PLOG / +3.16000000E+000 +4.09000000E+020 -2.53000000E+000 +6.40600000E+003 / PLOG / +3.16000000E+000 +8.86000000E+009 +6.70000000E-001 +2.48000000E+002 / PLOG / +1.00000000E+001 +1.60000000E+023 -3.22000000E+000 +8.69700000E+003 / PLOG / +1.00000000E+001 +6.67000000E+009 +7.20000000E-001 +7.78100000E+002 / PLOG / +3.16000000E+001 +2.85000000E+025 -3.77000000E+000 +1.15300000E+004 / PLOG / +3.16000000E+001 +1.43000000E+009 +9.20000000E-001 +1.21900000E+003 / PLOG / +1.00000000E+002 +9.27000000E+025 -3.80000000E+000 +1.39100000E+004 / PLOG / +1.00000000E+002 +7.14000000E+007 +1.28000000E+000 +1.40100000E+003 / C3H5-T+O2<=>C3H4-A+HO2 +1.83000000E+008 +1.11000000E+000 +1.02400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.48000000E+007 +1.28000000E+000 +4.73200000E+003 / PLOG / +1.00000000E-001 +1.05000000E+007 +1.33000000E+000 +4.92900000E+003 / PLOG / +3.16000000E-001 +4.15000000E+006 +1.45000000E+000 +4.91600000E+003 / PLOG / +1.00000000E+000 +2.55000000E+006 +1.53000000E+000 +5.13900000E+003 / PLOG / +3.16000000E+000 +6.14000000E+006 +1.43000000E+000 +5.93100000E+003 / PLOG / +1.00000000E+001 +4.39000000E+007 +1.22000000E+000 +7.30500000E+003 / PLOG / +3.16000000E+001 +3.59000000E+008 +9.90000000E-001 +8.99700000E+003 / PLOG / +1.00000000E+002 +1.83000000E+008 +1.11000000E+000 +1.02400000E+004 / C3H5-T+O2<=>C3H4-P+HO2 +4.23000000E+012 -8.00000000E-002 +1.20100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.22000000E+005 +1.70000000E+000 +3.39900000E+003 / PLOG / +1.00000000E-001 +1.07000000E+006 +1.63000000E+000 +3.58700000E+003 / PLOG / +3.16000000E-001 +3.19000000E+006 +1.50000000E+000 +3.96900000E+003 / PLOG / +1.00000000E+000 +3.80000000E+007 +1.20000000E+000 +4.85400000E+003 / PLOG / +3.16000000E+000 +2.52000000E+009 +7.00000000E-001 +6.44300000E+003 / PLOG / +1.00000000E+001 +3.53000000E+011 +1.20000000E-001 +8.58000000E+003 / PLOG / +3.16000000E+001 +1.02000000E+013 -2.50000000E-001 +1.06800000E+004 / PLOG / +1.00000000E+002 +4.23000000E+012 -8.00000000E-002 +1.20100000E+004 / C3H5-T+O2<=>CH3COCHO+H +3.28000000E+031 -5.76000000E+000 +1.62500000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +4.79000000E+014 -1.03000000E+000 +9.12000000E+002 / PLOG / +1.00000000E-002 +2.80000000E-004 +4.04000000E+000 -7.01900000E+003 / PLOG / +1.00000000E-001 +5.03000000E+014 -1.04000000E+000 +9.22500000E+002 / PLOG / +1.00000000E-001 +3.45000000E-004 +4.01000000E+000 -6.97800000E+003 / PLOG / +3.16000000E-001 +6.43000000E+014 -1.07000000E+000 +9.82900000E+002 / PLOG / +3.16000000E-001 +9.73000000E-004 +3.89000000E+000 -6.76800000E+003 / PLOG / +1.00000000E+000 +3.73000000E+015 -1.29000000E+000 +1.44100000E+003 / PLOG / +1.00000000E+000 +4.98000000E-001 +3.15000000E+000 -5.49600000E+003 / PLOG / +3.16000000E+000 +2.44000000E+018 -2.13000000E+000 +3.23400000E+003 / PLOG / +3.16000000E+000 +1.34000000E+005 +1.67000000E+000 -2.93100000E+003 / PLOG / +1.00000000E+001 +1.30000000E+015 -1.09000000E+000 +2.39300000E+003 / PLOG / +1.00000000E+001 +4.50000000E+015 -3.08000000E+000 -4.83600000E+003 / PLOG / +3.16000000E+001 +3.57000000E+033 -6.50000000E+000 +1.49100000E+004 / PLOG / +3.16000000E+001 +3.84000000E+010 +2.20000000E-001 +9.41300000E+002 / PLOG / +1.00000000E+002 +3.28000000E+031 -5.76000000E+000 +1.62500000E+004 / PLOG / +1.00000000E+002 +2.75000000E+008 +8.30000000E-001 +8.57600000E+002 / C3H5-T+O2<=>CH2O+CH3CO +3.03000000E+033 -6.28000000E+000 +1.60000000E+004 !\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +2.77000000E+036 -7.60000000E+000 +1.26400000E+004 / PLOG / +1.00000000E-002 +5.04000000E+015 -1.28000000E+000 +5.15300000E+002 / PLOG / +1.00000000E-001 +2.70000000E+036 -7.60000000E+000 +1.26100000E+004 / PLOG / +1.00000000E-001 +5.10000000E+015 -1.28000000E+000 +5.13000000E+002 / PLOG / +3.16000000E-001 +2.17000000E+036 -7.57000000E+000 +1.24900000E+004 / PLOG / +3.16000000E-001 +5.34000000E+015 -1.29000000E+000 +5.20600000E+002 / PLOG / +1.00000000E+000 +3.03000000E+035 -7.32000000E+000 +1.18200000E+004 / PLOG / +1.00000000E+000 +6.76000000E+015 -1.31000000E+000 +6.45700000E+002 / PLOG / +3.16000000E+000 +1.59000000E+036 -7.47000000E+000 +1.24600000E+004 / PLOG / +3.16000000E+000 +1.05000000E+016 -1.36000000E+000 +1.06600000E+003 / PLOG / +1.00000000E+001 +5.76000000E+035 -7.20000000E+000 +1.34300000E+004 / PLOG / +1.00000000E+001 +2.84000000E+015 -1.18000000E+000 +1.42900000E+003 / PLOG / +3.16000000E+001 +3.54000000E+020 -2.57000000E+000 +5.57800000E+003 / PLOG / +3.16000000E+001 +1.14000000E+069 -1.92300000E+001 +1.47600000E+004 / PLOG / +1.00000000E+002 +3.03000000E+033 -6.28000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+010 +1.90000000E-001 +8.30600000E+002 / C3H5-T+O2=>CH2O+CH3+CO +7.07000000E+033 -6.28000000E+000 +1.60000000E+004 !\Author: UB !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +6.47000000E+036 -7.60000000E+000 +1.26400000E+004 / PLOG / +1.00000000E-002 +1.18000000E+016 -1.28000000E+000 +5.15300000E+002 / PLOG / +1.00000000E-001 +6.29000000E+036 -7.60000000E+000 +1.26100000E+004 / PLOG / +1.00000000E-001 +1.19000000E+016 -1.28000000E+000 +5.13000000E+002 / PLOG / +3.16000000E-001 +5.06000000E+036 -7.57000000E+000 +1.24900000E+004 / PLOG / +3.16000000E-001 +1.26000000E+016 -1.29000000E+000 +5.20600000E+002 / PLOG / +1.00000000E+000 +7.07000000E+035 -7.32000000E+000 +1.18200000E+004 / PLOG / +1.00000000E+000 +1.58000000E+016 -1.31000000E+000 +6.45700000E+002 / PLOG / +3.16000000E+000 +3.72000000E+036 -7.47000000E+000 +1.24600000E+004 / PLOG / +3.16000000E+000 +2.44000000E+016 -1.36000000E+000 +1.06600000E+003 / PLOG / +1.00000000E+001 +1.34000000E+036 -7.20000000E+000 +1.34300000E+004 / PLOG / +1.00000000E+001 +6.64000000E+015 -1.18000000E+000 +1.42900000E+003 / PLOG / +3.16000000E+001 +8.26000000E+020 -2.57000000E+000 +5.57800000E+003 / PLOG / +3.16000000E+001 +2.66000000E+069 -1.92300000E+001 +1.47600000E+004 / PLOG / +1.00000000E+002 +7.07000000E+033 -6.28000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+002 +1.09000000E+011 +1.90000000E-001 +8.30600000E+002 / C3H5-T+O2<=>C2H5+CO2 +1.21000000E+032 -6.32000000E+000 +1.61900000E+004 !\Author: WARNING !\Ref: GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +2.37000000E+035 -7.76000000E+000 +1.26300000E+004 / PLOG / +1.00000000E-002 +6.27000000E+013 -1.16000000E+000 +4.06300000E+002 / PLOG / +1.00000000E-001 +1.73000000E+035 -7.72000000E+000 +1.25200000E+004 / PLOG / +1.00000000E-001 +6.24000000E+013 -1.16000000E+000 +4.01400000E+002 / PLOG / +3.16000000E-001 +4.47000000E+034 -7.55000000E+000 +1.21400000E+004 / PLOG / +3.16000000E-001 +6.12000000E+013 -1.16000000E+000 +3.97000000E+002 / PLOG / +1.00000000E+000 +7.25000000E+031 -6.70000000E+000 +1.04400000E+004 / PLOG / +1.00000000E+000 +5.32000000E+013 -1.14000000E+000 +4.46700000E+002 / PLOG / +3.16000000E+000 +3.63000000E+035 -7.75000000E+000 +1.28300000E+004 / PLOG / +3.16000000E+000 +1.45000000E+014 -1.26000000E+000 +9.87700000E+002 / PLOG / +1.00000000E+001 +2.09000000E+035 -7.53000000E+000 +1.40500000E+004 / PLOG / +1.00000000E+001 +5.02000000E+013 -1.11000000E+000 +1.40900000E+003 / PLOG / +3.16000000E+001 +3.84000000E+018 -2.44000000E+000 +5.40800000E+003 / PLOG / +3.16000000E+001 +1.40000000E+070 -2.01100000E+001 +1.54300000E+004 / PLOG / +1.00000000E+002 +1.21000000E+032 -6.32000000E+000 +1.61900000E+004 / PLOG / +1.00000000E+002 +9.21000000E+008 +2.50000000E-001 +8.55300000E+002 / CH3CCHO+OH=>CH2CCO+H2O+H +1.58000000E+007 +1.80000000E+000 +9.34000000E+002 !\Author: NITIN !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING CH3CCHO+HO2=>CH2CCO+H2O2+H +4.82000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: NITIN !\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH2CCO<=>C2H2+CO +8.69000000E+017 -1.81000000E+000 +1.36567000E+004 !\Author: NITIN !\Ref: WARNING !\Comment: ISOMERISATION PATHWAY OF CH3OCO<=>CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM PLOG / +5.00000000E-002 +9.72000000E+012 -1.31000000E+000 +9.41670000E+003 / PLOG / +1.00000000E+000 +1.25000000E+016 -1.83000000E+000 +1.13408000E+004 / PLOG / +1.00000000E+001 +1.04000000E+018 -2.10000000E+000 +1.28269000E+004 / PLOG / +1.00000000E+002 +8.69000000E+017 -1.81000000E+000 +1.36567000E+004 / CH2COCH2<=>C2H2+CH2O +6.00000000E+014 +0.00000000E+000 +6.00000000E+004 !\Author: NITIN !\Ref: WARNING !\Comment: WARNING CH2COCH2+OH=>CH2O+C2H+H2O +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: NITIN !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING CH2COCH2+H=>CH2O+C2H+H2 +2.63000000E+007 +2.00000000E+000 +5.00000000E+003 !\Author: NITIN !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING CH2COCH2+O=>CH2O+C2H+OH +8.43000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: NITIN !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING CH2COCH2+HO2=>CH2O+C2H+H2O2 +1.00000000E+013 +0.00000000E+000 +1.50000000E+004 !\Author: NITIN !\Ref: WESTBROOK ESTIMATE !\Comment: WARNING CH3COCH+O2=>CO2+H+CH3CO +2.10000000E+009 +9.92900000E-001 -2.69000000E+002 !\Author: SP !\Ref: ANALOGY TO CHCHO+O2<=>CO2+H+HCO GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING CH3COCH+OH=>CH2CCO+H2O+H +1.58000000E+007 +1.80000000E+000 +9.34000000E+002 !\Author: SP !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING CH3COCH+HO2=>CH2CCO+H2O2+H +4.82000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: SP !\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\Comment: WARNING CH2CHOCHO+O2<=>CH2CHOCO+HO2 +1.00000000E+013 +0.00000000E+000 +4.97000000E+004 !\Author: NL_WARNING !\Ref: ESTIMATE !\Comment: WARNING CH2CHOCHO+OH<=>CH2CHOCO+H2O +1.58000000E+007 +1.80000000E+000 +9.34000000E+002 !\Author: NL_WARNING !\Ref: ANOLOGY TO PROPANE !\Comment: WARNING CH2CHOCHO+HO2<=>CH2CHOCO+H2O2 +4.82000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: NL_WARNING !\Ref: CURRAN ESTIMATE TSANG '88 PRIMARY H !\Comment: WARNING CH2CHOCHO+O<=>CH2CHOCO+OH +2.75500000E+005 +2.45000000E+000 +2.83000000E+003 !\Author: NL_WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH2CHOCHO+H<=>CH2CHOCO+H2 +6.50000000E+005 +2.40000000E+000 +4.47100000E+003 !\Author: NL_WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH2CHOCHO+CH3<=>CH2CHOCO+CH4 +7.55000000E-001 +3.46000000E+000 +5.48100000E+003 !\Author: NL_WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING CH2CHOCHO+CH3O<=>CH2CHOCO+CH3OH +5.48000000E+011 +0.00000000E+000 +5.00000000E+003 !\Author: NL_WARNING !\Ref: ESTIMATE !\Comment: WARNING CH2CHOCHO+CH3O2<=>CH2CHOCO+CH3O2H +4.82000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: NL_WARNING !\Ref: ANOLOGY WITH HO2 !\Comment: WARNING CH2CHOCHO+HCO<=>CH2CHOCO+CH2O +5.40000000E+006 +1.90000000E+000 +1.70100000E+004 !\Author: NL_WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH2CHOCO<=>C2H3+CO2 +8.69000000E+017 -1.81000000E+000 +1.36567000E+004 !\Author: NL_WARNING !\Ref: WARNING !\Comment: ISOMERISATION PATHWAY OF CH3OCO<=>CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM PLOG / +5.00000000E-002 +9.72000000E+012 -1.31000000E+000 +9.41670000E+003 / PLOG / +1.00000000E+000 +1.25000000E+016 -1.83000000E+000 +1.13408000E+004 / PLOG / +1.00000000E+001 +1.04000000E+018 -2.10000000E+000 +1.28269000E+004 / PLOG / +1.00000000E+002 +8.69000000E+017 -1.81000000E+000 +1.36567000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+HO2<=>C3H5O+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C3H5-A+HO2<=>C2H3CHO+H2O +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+000 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +6.35000000E+001 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +6.05000000E+005 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +3.10000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 / C3H5O<=>C2H3+CH2O +8.52000000E+025 -3.61000000E+000 +2.78634000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +7.26000000E+006 +1.82000000E-001 +1.78155000E+004 / PLOG / +1.00000000E-002 +6.97000000E+016 -2.50000000E+000 +2.08787000E+004 / PLOG / +1.00000000E-001 +6.64000000E+023 -4.23000000E+000 +2.35650000E+004 / PLOG / +1.00000000E+000 +1.07000000E+026 -4.56000000E+000 +2.46229000E+004 / PLOG / +1.00000000E+001 +6.50000000E+029 -5.37000000E+000 +2.66450000E+004 / PLOG / +1.00000000E+002 +4.63000000E+031 -5.59000000E+000 +2.89153000E+004 / PLOG / +1.00000000E+003 +8.52000000E+025 -3.61000000E+000 +2.78634000E+004 / C3H5O<=>CH2CHOCH2 +1.35000000E+018 -1.73000000E+000 +1.73865000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +3.17000000E+020 -4.15000000E+000 +1.21213000E+004 / PLOG / +1.00000000E-002 +4.79000000E+024 -5.03000000E+000 +1.46061000E+004 / PLOG / +1.00000000E-001 +1.90000000E+026 -5.16000000E+000 +1.61244000E+004 / PLOG / +1.00000000E+000 +1.51000000E+028 -5.40000000E+000 +1.81654000E+004 / PLOG / +1.00000000E+001 +2.42000000E+028 -5.17000000E+000 +1.96912000E+004 / PLOG / +1.00000000E+002 +5.57000000E+024 -3.86000000E+000 +1.93952000E+004 / PLOG / +1.00000000E+003 +1.35000000E+018 -1.73000000E+000 +1.73865000E+004 / C3H5O<=>CH2CH2CHO +1.67000000E+021 -2.74000000E+000 +2.03377000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +5.25000000E-049 +1.55000000E+001 -1.56399000E+004 / PLOG / +1.00000000E-002 +1.46000000E-088 +2.76000000E+001 -3.59950000E+004 / PLOG / +1.00000000E-001 +4.44000000E-022 +8.38000000E+000 -3.81900000E+003 / PLOG / +1.00000000E+000 +6.23000000E+012 -1.44000000E+000 +1.08292000E+004 / PLOG / +1.00000000E+001 +3.48000000E+042 -9.91000000E+000 +2.52979000E+004 / PLOG / +1.00000000E+002 +1.88000000E+038 -8.16000000E+000 +2.59745000E+004 / PLOG / +1.00000000E+003 +1.67000000E+021 -2.74000000E+000 +2.03377000E+004 / C3H5O<=>C2H3CHO+H +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +3.00000000E+015 -2.31000000E+000 +1.46679000E+004 / PLOG / +1.00000000E-002 +1.50000000E+022 -3.96000000E+000 +1.82830000E+004 / PLOG / +1.00000000E-001 +1.95000000E+023 -3.99000000E+000 +1.91433000E+004 / PLOG / +1.00000000E+000 +1.15000000E+025 -4.24000000E+000 +2.03112000E+004 / PLOG / +1.00000000E+001 +1.76000000E+028 -4.89000000E+000 +2.27652000E+004 / PLOG / +1.00000000E+002 +1.41000000E+027 -4.28000000E+000 +2.37706000E+004 / PLOG / +1.00000000E+003 +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 / C3H5O<=>C2H4+HCO +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +6.62000000E+016 -2.84000000E+000 +1.31970000E+004 / PLOG / +1.00000000E-002 +1.26000000E+020 -3.53000000E+000 +1.54692000E+004 / PLOG / +1.00000000E-001 +2.13000000E+021 -3.64000000E+000 +1.65845000E+004 / PLOG / +1.00000000E+000 +1.07000000E+024 -4.16000000E+000 +1.89850000E+004 / PLOG / +1.00000000E+001 +8.42000000E+025 -4.40000000E+000 +2.23826000E+004 / PLOG / +1.00000000E+002 +1.86000000E+021 -2.73000000E+000 +2.36588000E+004 / PLOG / +1.00000000E+003 +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 / CH2CHOCH2<=>C2H3+CH2O +8.81000000E+014 -3.26000000E-001 +3.15531000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +3.30000000E+009 -6.38000000E-001 +1.97478000E+004 / PLOG / +1.00000000E-002 +3.36000000E+021 -3.90000000E+000 +2.39452000E+004 / PLOG / +1.00000000E-001 +2.91000000E+029 -5.90000000E+000 +2.72497000E+004 / PLOG / +1.00000000E+000 +1.83000000E+034 -6.94000000E+000 +3.06904000E+004 / PLOG / +1.00000000E+001 +9.72000000E+033 -6.50000000E+000 +3.30025000E+004 / PLOG / +1.00000000E+002 +2.68000000E+027 -4.26000000E+000 +3.33056000E+004 / PLOG / +1.00000000E+003 +8.81000000E+014 -3.26000000E-001 +3.15531000E+004 / CH2CHOCH2<=>CH2CH2CHO +2.51000000E+020 -2.63000000E+000 +2.92884000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +8.01000000E-092 +2.78000000E+001 -3.73212000E+004 / PLOG / +1.00000000E-002 +7.78000000E-011 +3.70000000E+000 -2.76690000E+003 / PLOG / +1.00000000E-001 +5.11000000E+015 -2.76000000E+000 +1.59376000E+004 / PLOG / +1.00000000E+000 +4.48000000E+025 -5.20000000E+000 +2.15322000E+004 / PLOG / +1.00000000E+001 +3.97000000E+034 -7.41000000E+000 +2.81169000E+004 / PLOG / +1.00000000E+002 +5.62000000E+022 -3.56000000E+000 +2.58067000E+004 / PLOG / +1.00000000E+003 +2.51000000E+020 -2.63000000E+000 +2.92884000E+004 / CH2CHOCH2<=>C2H3CHO+H +3.98000000E+018 -1.62000000E+000 +3.01298000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +4.93000000E+024 -5.05000000E+000 +2.01084000E+004 / PLOG / +1.00000000E-002 +2.14000000E+028 -5.80000000E+000 +2.22194000E+004 / PLOG / +1.00000000E-001 +1.93000000E+032 -6.64000000E+000 +2.51082000E+004 / PLOG / +1.00000000E+000 +8.60000000E+034 -7.11000000E+000 +2.82091000E+004 / PLOG / +1.00000000E+001 +2.17000000E+034 -6.64000000E+000 +3.06476000E+004 / PLOG / +1.00000000E+002 +4.17000000E+028 -4.71000000E+000 +3.12319000E+004 / PLOG / +1.00000000E+003 +3.98000000E+018 -1.62000000E+000 +3.01298000E+004 / CH2CHOCH2<=>C2H4+HCO +3.73000000E+014 -7.26000000E-001 +3.20083000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +8.23000000E+026 -5.84000000E+000 +1.93569000E+004 / PLOG / +1.00000000E-002 +1.32000000E+029 -6.21000000E+000 +2.12936000E+004 / PLOG / +1.00000000E-001 +3.47000000E+032 -6.96000000E+000 +2.41973000E+004 / PLOG / +1.00000000E+000 +1.44000000E+036 -7.76000000E+000 +2.80078000E+004 / PLOG / +1.00000000E+001 +9.72000000E+037 -8.02000000E+000 +3.23946000E+004 / PLOG / +1.00000000E+002 +2.43000000E+031 -5.81000000E+000 +3.42958000E+004 / PLOG / +1.00000000E+003 +3.73000000E+014 -7.26000000E-001 +3.20083000E+004 / CH2CH2CHO<=>C2H3+CH2O +1.93000000E+019 -1.94000000E+000 +4.84400000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +6.89000000E-069 +2.15000000E+001 +2.63800000E+003 / PLOG / +1.00000000E-002 +5.34000000E-033 +1.11000000E+001 +1.67491000E+004 / PLOG / +1.00000000E-001 +6.11000000E+026 -6.01000000E+000 +4.41167000E+004 / PLOG / +1.00000000E+000 +8.04000000E+035 -8.31000000E+000 +4.69197000E+004 / PLOG / +1.00000000E+001 +5.52000000E+040 -9.19000000E+000 +5.05087000E+004 / PLOG / +1.00000000E+002 +5.85000000E+035 -7.18000000E+000 +5.20384000E+004 / PLOG / +1.00000000E+003 +1.93000000E+019 -1.94000000E+000 +4.84400000E+004 / CH2CH2CHO<=>C2H3CHO+H +4.52000000E+012 +2.14000000E-001 +3.45705000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +1.61000000E+010 -1.24000000E+000 +3.23713000E+004 / PLOG / +1.00000000E-002 +5.84000000E+015 -2.61000000E+000 +3.28784000E+004 / PLOG / +1.00000000E-001 +3.64000000E+023 -4.60000000E+000 +3.42753000E+004 / PLOG / +1.00000000E+000 +7.58000000E+031 -6.63000000E+000 +3.78954000E+004 / PLOG / +1.00000000E+001 +2.86000000E+032 -6.30000000E+000 +3.99907000E+004 / PLOG / +1.00000000E+002 +1.57000000E+023 -3.14000000E+000 +3.80117000E+004 / PLOG / +1.00000000E+003 +4.52000000E+012 +2.14000000E-001 +3.45705000E+004 / CH2CH2CHO<=>C2H4+HCO +1.59000000E+013 +6.30000000E-002 +2.40863000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +2.90000000E+032 -7.24000000E+000 +2.56875000E+004 / PLOG / +1.00000000E-002 +5.30000000E+033 -7.28000000E+000 +2.71006000E+004 / PLOG / +1.00000000E-001 +2.00000000E+035 -7.41000000E+000 +2.90273000E+004 / PLOG / +1.00000000E+000 +1.01000000E+034 -6.70000000E+000 +3.00181000E+004 / PLOG / +1.00000000E+001 +9.76000000E+027 -4.63000000E+000 +2.89239000E+004 / PLOG / +1.00000000E+002 +2.11000000E+019 -1.85000000E+000 +2.62398000E+004 / PLOG / +1.00000000E+003 +1.59000000E+013 +6.30000000E-002 +2.40863000E+004 / C2H3+CH2O<=>C2H3CHO+H +6.01000000E+005 +2.09000000E+000 +7.89560000E+003 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +2.60000000E+004 +2.26000000E+000 +1.51030000E+003 / PLOG / +1.00000000E-002 +5.13000000E+004 +2.17000000E+000 +1.67550000E+003 / PLOG / +1.00000000E-001 +3.99000000E+005 +1.91000000E+000 +2.21830000E+003 / PLOG / +1.00000000E+000 +1.75000000E+007 +1.45000000E+000 +3.42800000E+003 / PLOG / +1.00000000E+001 +1.35000000E+009 +9.33000000E-001 +5.17300000E+003 / PLOG / +1.00000000E+002 +2.24000000E+011 +3.57000000E-001 +8.00130000E+003 / PLOG / +1.00000000E+003 +6.01000000E+005 +2.09000000E+000 +7.89560000E+003 / C2H3+CH2O<=>C2H4+HCO +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +1.11000000E+007 +1.09000000E+000 +1.80720000E+003 / PLOG / +1.00000000E-002 +2.47000000E+007 +9.93000000E-001 +1.99490000E+003 / PLOG / +1.00000000E-001 +2.47000000E+008 +7.04000000E-001 +2.59620000E+003 / PLOG / +1.00000000E+000 +1.42000000E+010 +2.09000000E-001 +3.93420000E+003 / PLOG / +1.00000000E+001 +3.45000000E+013 -7.26000000E-001 +6.94430000E+003 / PLOG / +1.00000000E+002 +3.31000000E+014 -8.66000000E-001 +1.09657000E+004 / PLOG / +1.00000000E+003 +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 / CH3CHCHO=CH2CH2CHO +1.11000000E+020 -2.19000000E+000 +4.27800000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 \COMMENT !\Comment: WARNING PLOG / +9.86900000E-004 +1.23000000E+065 -1.80100000E+001 +5.15000000E+004 / PLOG / +9.86900000E-004 +9.43000000E+016 -3.28000000E+000 +3.19500000E+004 / PLOG / +9.86900000E-003 +2.43000000E+027 -5.88000000E+000 +3.81100000E+004 / PLOG / +9.86900000E-003 +5.64000000E+002 -7.68000000E+000 -2.36700000E+003 / PLOG / +9.86900000E-002 +3.53000000E+021 -3.61000000E+000 +3.78800000E+004 / PLOG / +9.86900000E-002 +3.42000000E-001 -8.98000000E+000 -1.12400000E+004 / PLOG / +9.86900000E-001 +1.44000000E+012 -5.30000000E-001 +3.52900000E+004 / PLOG / +9.86900000E-001 +1.44000000E+012 -5.30000000E-001 +3.52900000E+004 / PLOG / +9.86900000E+000 +1.36000000E+034 -6.67000000E+000 +4.74100000E+004 / PLOG / +9.86900000E+000 +1.68000000E+001 +2.48000000E+000 +2.98800000E+004 / PLOG / +9.86900000E+001 +1.11000000E+020 -2.19000000E+000 +4.27800000E+004 / PLOG / +9.86900000E+001 +6.70000000E-008 +5.27000000E+000 +2.78200000E+004 / CH3CHCHO=CH2CHCHOH 1.92E-06 4.920 22300 !\AUTHOR: SP !\REF: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35 (2015) 181-188 \COMMENT !\COMMENT: WARNING PLOG / 9.87E-04 1.12E+43 -10.330 41010 / PLOG / 9.87E-04 1.09E-10 4.950 15900 / PLOG / 9.87E-03 3.13E-10 4.870 16270 / PLOG / 9.87E-03 9.34E+40 -9.390 41980 / !DONG 1027 CONVERGE REFIT!PLOG / 9.87E-02 -1.11E+14 -1.820 24810 / !DONG 1027 CONVERGE REFIT!PLOG / 9.87E-02 6.50E+00 2.570 21470 / PLOG / 9.87E-02 1.34E-06 4.607 20000.2 / ! fit btw. 500 and 2000 K with MAE of 70%, 30% PLOG / 9.87E-02 2.66E+04 -3.600 21000.0 / !DONG 1027 CONVERGE REFIR!PLOG / 9.87E-01 -3.42E+08 0.030 23400 / !DONG 1027 CONVERGE REFIR!PLOG / 9.87E-01 6.36E-03 3.590 20710 / PLOG / 9.87E-01 1.22E+03 2.067 25000.17 / ! fit btw. 500 and 2000 K with MAE of 70%, 30% PLOG / 9.87E-01 2.87E+04 -3.500 21100.00 / PLOG / 9.87E+00 5.94E+23 -3.690 38040 / PLOG / 9.87E+00 8.77E-15 6.500 15570 / PLOG / 9.87E+01 3.51E+16 -1.470 35170 / PLOG / 9.87E+01 6.25E-17 7.200 14980 / CH3CHCHO=C2H5+CO +1.70000000E+028 -4.59000000E+000 +5.16000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 \COMMENT !\Comment: WARNING PLOG / +9.86900000E-004 +1.19000000E+024 -4.69000000E+000 +4.16100000E+004 / PLOG / +9.86900000E-004 +0.00000000E+000 +0.00000000E+000 +0.00000000E+000 / PLOG / +9.86900000E-003 +2.15000000E+048 -1.16000000E+001 +5.44700000E+004 / PLOG / +9.86900000E-003 +9.02000000E+017 -3.22000000E+000 +3.81400000E+004 / PLOG / +9.86900000E-002 +4.35000000E+047 -1.10600000E+001 +5.58400000E+004 / PLOG / +9.86900000E-002 +1.23000000E+017 -2.75000000E+000 +3.85500000E+004 / PLOG / +9.86900000E-001 +7.95000000E+043 -9.64000000E+000 +5.60400000E+004 / PLOG / +9.86900000E-001 +9.89000000E+013 -1.61000000E+000 +3.81800000E+004 / PLOG / +9.86900000E+000 +5.14000000E+023 -3.52000000E+000 +4.68700000E+004 / PLOG / +9.86900000E+000 +9.51000000E+000 -7.24000000E+000 +1.18400000E+003 / PLOG / +9.86900000E+001 +1.70000000E+028 -4.59000000E+000 +5.16000000E+004 / PLOG / +9.86900000E+001 +3.95000000E+005 +1.31000000E+000 +3.65900000E+004 / CH3CHCHO=C2H4+HCO +1.08000000E+046 -9.23000000E+000 +6.70300000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 \COMMENT !\Comment: WARNING PLOG / +9.86900000E-004 +4.29000000E+053 -1.31600000E+001 +5.31300000E+004 / PLOG / +9.86900000E-004 +3.11000000E+035 -8.14000000E+000 +4.25000000E+004 / PLOG / +9.86900000E-003 +3.44000000E+053 -1.28200000E+001 +5.48200000E+004 / PLOG / +9.86900000E-003 +1.21000000E+036 -8.06000000E+000 +4.40500000E+004 / PLOG / +9.86900000E-002 +1.18000000E+053 -1.23700000E+001 +5.68800000E+004 / PLOG / +9.86900000E-002 +2.69000000E+032 -6.63000000E+000 +4.47600000E+004 / PLOG / +9.86900000E-001 +6.35000000E+049 -1.10600000E+001 +5.83300000E+004 / PLOG / +9.86900000E-001 +2.18000000E+029 -5.57000000E+000 +4.53100000E+004 / PLOG / +9.86900000E+000 +1.25000000E+047 -9.92000000E+000 +6.12600000E+004 / PLOG / +9.86900000E+000 +5.08000000E+021 -3.11000000E+000 +4.45400000E+004 / PLOG / +9.86900000E+001 +1.08000000E+046 -9.23000000E+000 +6.70300000E+004 / PLOG / +9.86900000E+001 +8.62000000E+010 +3.40000000E-001 +4.29100000E+004 / CH3CHCHO<=>C2H3CHO+H +2.82000000E+042 -8.17000000E+000 +6.07200000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +1.84000000E+057 -1.41200000E+001 +5.67800000E+004 / PLOG / +9.86900000E-004 +4.76000000E+041 -9.85000000E+000 +4.73900000E+004 / PLOG / +9.86900000E-003 +3.14000000E+055 -1.32400000E+001 +5.74600000E+004 / PLOG / +9.86900000E-003 +3.72000000E+039 -8.95000000E+000 +4.73000000E+004 / PLOG / +9.86900000E-002 +3.54000000E+055 -1.29300000E+001 +5.93400000E+004 / PLOG / +9.86900000E-002 +1.45000000E+032 -6.32000000E+000 +4.60300000E+004 / PLOG / +9.86900000E-001 +6.49000000E+051 -1.14700000E+001 +5.99600000E+004 / PLOG / +9.86900000E-001 +3.03000000E+028 -5.01000000E+000 +4.54000000E+004 / PLOG / +9.86900000E+000 +4.14000000E+047 -9.93000000E+000 +6.06400000E+004 / PLOG / +9.86900000E+000 +5.82000000E+024 -3.71000000E+000 +4.47400000E+004 / PLOG / +9.86900000E+001 +2.82000000E+042 -8.17000000E+000 +6.07200000E+004 / PLOG / +9.86900000E+001 +4.19000000E+019 -1.96000000E+000 +4.36300000E+004 / CH3CHCHO=CH3CHCO+H +1.31000000E+045 -9.08000000E+000 +6.70800000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +1.14000000E+054 -1.37400000E+001 +6.12300000E+004 / PLOG / +9.86900000E-004 +9.50000000E+040 -1.01800000E+001 +5.29900000E+004 / PLOG / +9.86900000E-003 +9.85000000E+055 -1.38200000E+001 +6.30400000E+004 / PLOG / +9.86900000E-003 +1.00000000E+042 -1.00700000E+001 +5.38800000E+004 / PLOG / +9.86900000E-002 +1.15000000E+058 -1.40300000E+001 +6.53700000E+004 / PLOG / +9.86900000E-002 +7.92000000E+035 -7.68000000E+000 +5.31800000E+004 / PLOG / +9.86900000E-001 +3.42000000E+055 -1.28500000E+001 +6.63700000E+004 / PLOG / +9.86900000E-001 +1.10000000E+032 -6.22000000E+000 +5.27300000E+004 / PLOG / +9.86900000E+000 +1.87000000E+050 -1.08900000E+001 +6.66800000E+004 / PLOG / +9.86900000E+000 +3.68000000E+029 -5.31000000E+000 +5.24300000E+004 / PLOG / +9.86900000E+001 +1.31000000E+045 -9.08000000E+000 +6.70800000E+004 / PLOG / +9.86900000E+001 +4.87000000E+023 -3.29000000E+000 +5.12300000E+004 / CH2CH2CHO=CH2CHCHOH 3.60E-13 7.080 25640 !\AUTHOR: SP !\REF: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35 (2015) 181-188!\COMMENT: WARNING PLOG / 9.87E-04 1.07E+59 -16.460 40190 / PLOG / 9.87E-04 1.28E+27 -6.560 27630 / ! FIT BTW. 300 AND 900 K WITH MAE OF 0.1%, 0.1% PLOG / 9.87E-03 8.91E+51 -13.750 40380 / PLOG / 9.87E-03 5.61E+23 -5.140 28690 / ! FIT BTW. 300 AND 1000 K WITH MAE OF 0.1%, 0.3% PLOG / 9.87E-02 9.48E+42 -10.500 39940 / PLOG / 9.87E-02 6.75E+19 -3.650 29390 / ! FIT BTW. 300 AND 1000 K WITH MAE OF 0.2%, 0.3% !DONG 1027 CONVEREGE REFIT!PLOG / 9.87E-01 -1.60E+22 -2.960 43210 / !DONG 1027 CONVEREGE REFIT!PLOG / 9.87E-01 1.90E-02 3.830 26520 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 3.3%, 9.7% PLOG / 9.87E-01 5.83E+06 0.980 28177.1 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 90% PLOG / 9.87E+00 1.99E+14 -1.150 33940 / PLOG / 9.87E+00 1.12E-12 -7.960 -26170 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 9.9%, 19.7% !DONG 1027 CONVERGE REFIT!PLOG / 9.87E+01 -2.59E-04 5.290 40020 / !DONG 1027 CONVERGE REFIT!PLOG / 9.87E+01 2.40E-30 12.630 20840 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 1.2%, 3.7% PLOG / 9.87E+01 1.92E+08 0.810 34577.1 / PLOG / 9.87E+01 6.00E-29 12.300 29840.0 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 20% CH2CH2CHO=C2H5+CO 2.07E-25 10.820 16180 !\AUTHOR: SP !\REF: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35 (2015) 181-188!\COMMENT: WARNING PLOG / 9.87E-04 1.33E+155 -48.330 60650 / PLOG / 9.87E-04 2.47E+130 -37.170 87750 / ! FIT BTW. 300 AND 900 K WITH MAE OF 81.7%, 291.5% PLOG / 9.87E-03 1.45E+14 -2.750 23940 / PLOG / 9.87E-03 1.15E-18 -16.360 -67340 / ! FIT BTW. 300 AND 1000 K WITH MAE OF 14.2%, 38.9% PLOG / 9.87E-02 6.48E+27 -6.450 30780 / PLOG / 9.87E-02 2.21E-16 -15.020 -59800 / ! FIT BTW. 300 AND 1000 K WITH MAE OF 38.6%, 105.1% !DONG 1027 CONVERGE REFIT!PLOG / 9.87E-01 -1.01E+02 2.920 33630 / !DONG 1027 CONVERGE REFIT!PLOG / 9.87E-01 8.38E-24 10.000 15400 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 30.6%, 145.6% PLOG / 9.87E-01 3.820E+08 0.060 26577.12 / PLOG / 9.87E-01 3.040E-30 12.200 29840.00 / ! FIT BTW. 500 AND 1200 K WITH MAE OF 20.0% PLOG / 9.87E+00 9.16E-23 8.800 12440 / PLOG / 9.87E+00 2.43E+28 -5.450 37750 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 2.6%, 4.3% !DONG 1027 CONVERGE REFIT!PLOG / 9.87E+01 -4.14E-21 9.180 14770 / !DONG 1027 CONVERGE REFIT!PLOG / 9.87E+01 7.02E-31 12.460 12450 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 37.2%, 191.1% PLOG / 9.87E+01 2.300E+09 0.385 30077.12 / PLOG / 9.87E+01 4.004E-29 12.180 18840.00 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 20% CH2CH2CHO=CH3CHCO+H +2.30000000E+027 -4.42000000E+000 +5.19300000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +1.12000000E+031 -7.95000000E+000 +4.15200000E+004 / PLOG / +9.86900000E-004 +5.78000000E+014 -7.63000000E+000 +2.04400000E+004 / PLOG / +9.86900000E-003 +4.94000000E+092 -2.68700000E+001 +6.49400000E+004 / PLOG / +9.86900000E-003 +1.17000000E+024 -5.26000000E+000 +3.95300000E+004 / PLOG / +9.86900000E-002 +3.96000000E+062 -1.68100000E+001 +5.55900000E+004 / PLOG / +9.86900000E-002 +5.44000000E+022 -4.41000000E+000 +3.96600000E+004 / PLOG / +9.86900000E-001 +6.68000000E+050 -1.25200000E+001 +5.36900000E+004 / PLOG / +9.86900000E-001 +1.29000000E+020 -3.20000000E+000 +4.00600000E+004 / PLOG / +9.86900000E+000 +7.90000000E+035 -7.38000000E+000 +5.11400000E+004 / PLOG / +9.86900000E+000 +4.00000000E+019 -2.96000000E+000 +4.10600000E+004 / PLOG / +9.86900000E+001 +2.30000000E+027 -4.42000000E+000 +5.19300000E+004 / PLOG / +9.86900000E+001 +4.79000000E+004 +1.93000000E+000 +3.84900000E+004 / CH2CHCHOH=C2H5+CO +7.47000000E+030 -5.45000000E+000 +6.01200000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +4.97000000E+093 -2.61200000E+001 +6.53100000E+004 / PLOG / +9.86900000E-004 +2.22000000E+041 -1.78000000E+001 +1.89800000E+004 / PLOG / +9.86900000E-003 +5.29000000E+040 -9.39000000E+000 +4.80600000E+004 / PLOG / +9.86900000E-003 +9.49000000E+016 -4.28000000E+000 +3.24800000E+004 / PLOG / +9.86900000E-002 +6.89000000E+049 -1.17400000E+001 +5.60000000E+004 / PLOG / +9.86900000E-002 +4.20000000E+025 -4.98000000E+000 +4.28600000E+004 / PLOG / +9.86900000E-001 +2.14000000E+045 -1.00600000E+001 +5.83100000E+004 / PLOG / +9.86900000E-001 +2.69000000E+021 -3.63000000E+000 +4.30900000E+004 / PLOG / +9.86900000E+000 +4.10000000E+030 -5.55000000E+000 +5.45200000E+004 / PLOG / +9.86900000E+000 +5.67000000E+017 -2.74000000E+000 +4.24300000E+004 / PLOG / +9.86900000E+001 +7.47000000E+030 -5.45000000E+000 +6.01200000E+004 / PLOG / +9.86900000E+001 +3.88000000E+003 +1.87000000E+000 +4.00800000E+004 / CH2CHCHOH=C2H4+HCO 3.47E+08 1.110 46090 !\AUTHOR: SP !\REF: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35 (2015) 181-188!\COMMENT: WARNING PLOG / 9.87E-04 4.12E+54 -13.580 49990 / PLOG / 9.87E-04 2.73E+39 -9.410 41230 / ! FIT BTW. 300 AND 1000 K WITH MAE OF 0.3%, 0.7% PLOG / 9.87E-03 3.93E+54 -13.210 52930 / PLOG / 9.87E-03 2.10E+38 -8.820 43010 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 0.7%, 1.6% PLOG / 9.87E-02 1.19E+54 -12.710 56650 / PLOG / 9.87E-02 3.98E+30 -6.110 43450 / ! FIT BTW. 300 AND 1700 K WITH MAE OF 1.9%, 4.0% !DONG 1027 CONVERGE REFIT!PLOG / 9.87E-01 1.24E+12 0.260 42150 / !DONG 1027 CONVERGE REFIT!PLOG / 9.87E-01 -3.02E+25 -3.350 55820 / ! FIT BTW. 300 AND 1900 K WITH MAE OF 10.4%, 29.4% PLOG / 9.87E-01 1.600E-04 4.385 36077.12 / PLOG / 9.87E-01 1.990E+30 -5.400 48889.00 / ! FIT BTW. 500 AND 1900 K WITH MAE OF 10.4%, 29.4% PLOG / 9.87E+00 8.75E+41 -8.570 60680 / PLOG / 9.87E+00 5.24E+15 -1.530 43610 / ! FIT BTW. 300 AND 1900 K WITH MAE OF 6.9%, 13.5% PLOG / 9.87E+01 8.88E+36 -6.910 64840 / PLOG / 9.87E+01 5.40E+03 2.030 42020 / ! FIT BTW. 300 AND 2500 K WITH MAE OF 11.6%, 31.8% CH2CHCHOH=CH3CHCO+H +3.65000000E+034 -6.20000000E+000 +6.51500000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +1.53000000E+051 -1.30300000E+001 +5.55500000E+004 / PLOG / +9.86900000E-004 +5.47000000E+040 -1.02000000E+001 +4.91900000E+004 / PLOG / +9.86900000E-003 +2.58000000E+053 -1.31500000E+001 +5.78700000E+004 / PLOG / +9.86900000E-003 +1.01000000E+042 -1.01000000E+001 +5.06100000E+004 / PLOG / +9.86900000E-002 +5.49000000E+057 -1.39700000E+001 +6.29200000E+004 / PLOG / +9.86900000E-002 +3.17000000E+033 -6.92000000E+000 +5.03100000E+004 / PLOG / +9.86900000E-001 +2.50000000E+047 -1.04400000E+001 +6.21700000E+004 / PLOG / +9.86900000E-001 +8.34000000E+028 -5.47000000E+000 +5.01800000E+004 / PLOG / +9.86900000E+000 +8.40000000E+035 -6.81000000E+000 +6.03300000E+004 / PLOG / +9.86900000E+000 +1.49000000E+025 -4.48000000E+000 +4.97400000E+004 / PLOG / +9.86900000E+001 +3.65000000E+034 -6.20000000E+000 +6.51500000E+004 / PLOG / +9.86900000E+001 +4.28000000E+010 +2.00000000E-001 +4.71000000E+004 / CH2CHCHOH=C2H3CHO+H +4.58000000E+033 -5.79000000E+000 +6.09700000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +6.38000000E+054 -1.35400000E+001 +5.15100000E+004 / PLOG / +9.86900000E-004 +1.48000000E+042 -1.00900000E+001 +4.41700000E+004 / PLOG / +9.86900000E-003 +2.02000000E+055 -1.32700000E+001 +5.43600000E+004 / PLOG / +9.86900000E-003 +5.12000000E+040 -9.35000000E+000 +4.53200000E+004 / PLOG / +9.86900000E-002 +3.40000000E+054 -1.26600000E+001 +5.76400000E+004 / PLOG / +9.86900000E-002 +4.57000000E+029 -5.61000000E+000 +4.40600000E+004 / PLOG / +9.86900000E-001 +4.46000000E+044 -9.41000000E+000 +5.68500000E+004 / PLOG / +9.86900000E-001 +3.49000000E+029 -5.80000000E+000 +4.45900000E+004 / PLOG / +9.86900000E+000 +4.68000000E+032 -5.70000000E+000 +5.47400000E+004 / PLOG / +9.86900000E+000 +3.85000000E+021 -3.42000000E+000 +4.31200000E+004 / PLOG / +9.86900000E+001 +4.58000000E+033 -5.79000000E+000 +6.09700000E+004 / PLOG / +9.86900000E+001 +7.26000000E+005 +1.67000000E+000 +4.02800000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+CH3O2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+CH3O2<=>C3H5O+CH3O +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: ANOLOGY WITH C3H5-A+HO2 !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C3H5-A+CH3O2<=>AC4H7OOH +3.40000000E+029 -5.28000000E+000 +4.53980000E+003 !\Author: WARNING !\Ref: ANOLOGY WITH C3H5-A+HO2 !\Comment: WARNING PLOG / +1.00000000E-002 +1.91000000E+031 -7.23000000E+000 +1.33620000E+003 / PLOG / +1.00000000E-001 +6.31000000E+042 -1.03000000E+001 +5.56890000E+003 / PLOG / +1.00000000E+000 +1.03000000E+045 -1.06000000E+001 +7.85150000E+003 / PLOG / +1.00000000E+001 +2.79000000E+037 -7.92000000E+000 +6.49790000E+003 / PLOG / +1.00000000E+002 +3.40000000E+029 -5.28000000E+000 +4.53980000E+003 / AC4H7OOH<=>C3H5O+CH3O +2.56000000E+027 -3.61000000E+000 +4.63331000E+004 !\Author: WARNING !\Ref: ANOLOGY WITH C3H5-A+HO2 !\Comment: WARNING PLOG / +1.00000000E-002 +1.49000000E+058 -1.39000000E+001 +5.42669000E+004 / PLOG / +1.00000000E-001 +1.80000000E+054 -1.24000000E+001 +5.41938000E+004 / PLOG / +1.00000000E+000 +3.36000000E+046 -9.81000000E+000 +5.24685000E+004 / PLOG / +1.00000000E+001 +2.39000000E+036 -6.54000000E+000 +4.94290000E+004 / PLOG / +1.00000000E+002 +2.56000000E+027 -3.61000000E+000 +4.63331000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ C3H6+OH<=>C3H5OH+H +8.19000000E+002 +2.84000000E+000 +1.04810000E+004 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +2.67000000E+013 +5.00000000E-002 +1.06110000E+004 / PLOG / +1.00000000E-002 +2.75000000E+013 +5.00000000E-002 +1.06230000E+004 / PLOG / +1.30000000E-002 +2.87000000E+013 +4.00000000E-002 +1.06340000E+004 / PLOG / +2.50000000E-002 +1.59000000E+014 -1.60000000E-001 +1.11250000E+004 / PLOG / +1.00000000E-001 +3.10000000E+014 -2.20000000E-001 +1.14070000E+004 / PLOG / +1.31500000E-001 +3.78000000E+014 -2.40000000E-001 +1.14580000E+004 / PLOG / +1.00000000E+000 +9.15000000E+007 +1.42000000E+000 +1.00870000E+004 / PLOG / +1.00000000E+001 +3.66000000E+005 +2.14000000E+000 +1.04100000E+004 / PLOG / +1.00000000E+002 +8.19000000E+002 +2.84000000E+000 +1.04810000E+004 / C3H6+OH<=>C2H3OH+CH3 +3.30000000E-001 +3.70000000E+000 +3.66500000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +1.29000000E+006 +1.65000000E+000 +1.23300000E+003 / PLOG / +1.00000000E-002 +1.82000000E+004 +2.10000000E+000 +1.16200000E+003 / PLOG / +1.30000000E-002 +2.04000000E+003 +2.48000000E+000 +1.12800000E+003 / PLOG / +2.50000000E-002 +2.88000000E+002 +2.80000000E+000 +1.15200000E+003 / PLOG / +1.00000000E-001 +1.40000000E+001 +3.21000000E+000 +1.20800000E+003 / PLOG / +1.31500000E-001 +7.71000000E+000 +3.29000000E+000 +1.21600000E+003 / PLOG / +1.00000000E+000 +1.13000000E+004 +2.50000000E+000 +3.23800000E+003 / PLOG / +1.00000000E+001 +2.41000000E+019 -1.74000000E+000 +1.31070000E+004 / PLOG / +1.00000000E+002 +3.30000000E-001 +3.70000000E+000 +3.66500000E+003 / C3H6+OH<=>IC3H5OH+H +4.87000000E-004 +4.32000000E+000 +4.02000000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +2.87000000E+000 +2.92000000E+000 +6.25000000E+002 / PLOG / +1.00000000E-002 +4.84000000E-001 +2.98000000E+000 +7.04000000E+002 / PLOG / +1.30000000E-002 +3.13000000E-001 +3.04000000E+000 +7.21000000E+002 / PLOG / +2.50000000E-002 +9.33000000E-003 +3.62000000E+000 +6.77000000E+002 / PLOG / +1.00000000E-001 +4.64000000E-005 +4.48000000E+000 +6.87000000E+002 / PLOG / +1.31500000E-001 +2.71000000E-005 +4.56000000E+000 +7.07000000E+002 / PLOG / +1.00000000E+000 +7.65000000E-007 +5.05000000E+000 +8.74000000E+002 / PLOG / +1.00000000E+001 +2.64000000E+015 -8.00000000E-001 +1.27280000E+004 / PLOG / +1.00000000E+002 +4.87000000E-004 +4.32000000E+000 +4.02000000E+003 / C3H6+OH<=>SC3H5OH+H +4.46000000E-006 +5.03000000E+000 +4.13200000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: SINEAD, MOD 0509 KWZ PLOG / +1.30000000E-003 +3.47000000E+006 +1.53000000E+000 +4.28800000E+003 / PLOG / +1.00000000E-002 +1.08000000E+007 +1.34000000E+000 +4.57600000E+003 / PLOG / +1.30000000E-002 +9.76000000E+006 +1.33000000E+000 +4.58900000E+003 / PLOG / +2.50000000E-002 +5.14000000E+006 +1.36000000E+000 +4.59400000E+003 / PLOG / +1.00000000E-001 +3.13000000E+005 +1.69000000E+000 +4.60300000E+003 / PLOG / +1.31500000E-001 +1.39000000E+005 +1.80000000E+000 +4.60300000E+003 / PLOG / +1.00000000E+000 +1.03000000E+002 +2.83000000E+000 +4.53000000E+003 / PLOG / +1.00000000E+001 +3.40000000E-002 +3.89000000E+000 +4.39000000E+003 / PLOG / +1.00000000E+002 +4.46000000E-006 +5.03000000E+000 +4.13200000E+003 / C3H6+OH<=>CH3CHO+CH3 +5.45000000E-005 +4.22000000E+000 +1.14100000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +6.93000000E+005 +1.49000000E+000 -5.36000000E+002 / PLOG / +1.00000000E-002 +5.94000000E+003 +2.01000000E+000 -5.60000000E+002 / PLOG / +1.30000000E-002 +1.10000000E+003 +2.22000000E+000 -6.80000000E+002 / PLOG / +2.50000000E-002 +1.07000000E+002 +2.50000000E+000 -7.59000000E+002 / PLOG / +1.00000000E-001 +7.83000000E-001 +3.10000000E+000 -9.19000000E+002 / PLOG / +1.31500000E-001 +3.07000000E-001 +3.22000000E+000 -9.46000000E+002 / PLOG / +1.00000000E+000 +3.16000000E-004 +4.05000000E+000 -1.14400000E+003 / PLOG / +1.00000000E+001 +7.59000000E-006 +4.49000000E+000 -6.80000000E+002 / PLOG / +1.00000000E+002 +5.45000000E-005 +4.22000000E+000 +1.14100000E+003 / C3H6OH1-2<=>C3H6+OH +3.75000000E+023 -3.22000000E+000 +3.06000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +5.26000000E-003 +1.48000000E+028 -5.71000000E+000 +2.63000000E+004 / PLOG / +1.00000000E-001 +2.32000000E+032 -6.53000000E+000 +3.02000000E+004 / PLOG / +1.00000000E+000 +1.51000000E+033 -6.46000000E+000 +3.24000000E+004 / PLOG / +1.00000000E+001 +1.10000000E+030 -5.28000000E+000 +3.26000000E+004 / PLOG / +1.00000000E+002 +3.75000000E+023 -3.22000000E+000 +3.06000000E+004 / C3H6OH2-1<=>C3H6+OH +4.49000000E+026 -4.08000000E+000 +3.21000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +5.26000000E-003 +8.00000000E+028 -5.92000000E+000 +2.66000000E+004 / PLOG / +1.00000000E-001 +3.17000000E+033 -6.86000000E+000 +3.05000000E+004 / PLOG / +1.00000000E+000 +1.29000000E+035 -7.02000000E+000 +3.31000000E+004 / PLOG / +1.00000000E+001 +6.99000000E+032 -6.09000000E+000 +3.37000000E+004 / PLOG / +1.00000000E+002 +4.49000000E+026 -4.08000000E+000 +3.21000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ C3H5-A+C2H2<=>CVCCJCVC +2.02000000E+029 -5.20700000E+000 +3.65760000E+004 !\Author: LLNL !\Ref: CURRAN ESTIMATE !\Comment: WARNING PLOG / +1.00000000E-003 +2.26000000E+018 -3.82500000E+000 +2.16750000E+004 / PLOG / +1.00000000E-002 +1.67000000E+019 -3.81700000E+000 +2.13020000E+004 / PLOG / +1.00000000E-001 +5.86000000E+024 -5.08200000E+000 +2.46630000E+004 / PLOG / +1.00000000E+000 +5.94000000E+030 -6.43000000E+000 +2.96020000E+004 / PLOG / +1.00000000E+001 +1.92000000E+033 -6.74700000E+000 +3.40910000E+004 / PLOG / +1.00000000E+002 +2.02000000E+029 -5.20700000E+000 +3.65760000E+004 / C3H5-A+C2H3=>C5H6+H+H +1.60000000E+035 -1.40000000E+001 +6.11377000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C3H6 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C3H4-AC3H4-P !\MECHCOMMENTS: KPS, 22 / 07 / 2015 REACTION CH3CHCHO+H2<=>C2H5CHO+H MOVED FROM JOHN BUGLERS C5 MECHANISM TO THIS MECHANISM AS THIS IS FIRST !\MECHCOMMENTS: INSTANCE OF CH3CHCHO APPEARING IN MASTER MECHANISM. THE ABOVE CROSS REACTION DOES NOT MEAN THAT A C2H5CHO MECHANISM IS REQUIRED TO SIMULATE THE !\MECHCOMMENTS: PYROLYSIS OF C3H4-A /C3H4-P AS CH3CHCHO IS ONLY FORMED IN THE OXIDATION OF C3H4-A /C3H4-P DUE TO AN OH ADDITION REACTION !\MECHCOMMENTS: THERE APPEAR TO BE SOME POORLY DOCUMENTED RATE CONSTANTS IN THE C3H2 AND AROMATIC GROWTH SUB-MODULES. THE C3H3 RECOMBINATION RATE CONSTANTS ARE A MESS. KPS 31 / 07 / 2015 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONHO2 !___________________________________________________________________________________________________________ C3H4-P+HO2<=>CH3CCHO+OH +1.45000000E+011 +4.80000000E-001 +1.77300000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +5.49000000E+009 +9.10000000E-001 +1.85000000E+004 / PLOG / +1.00000000E-002 +2.41000000E+007 +1.54000000E+000 +1.46900000E+004 / PLOG / +1.00000000E-001 +5.93000000E+009 +9.00000000E-001 +1.85500000E+004 / PLOG / +1.00000000E-001 +2.48000000E+007 +1.54000000E+000 +1.47000000E+004 / PLOG / +3.16000000E-001 +6.80000000E+009 +8.80000000E-001 +1.86400000E+004 / PLOG / +3.16000000E-001 +2.63000000E+007 +1.54000000E+000 +1.47300000E+004 / PLOG / +1.00000000E+000 +1.56000000E+010 +7.70000000E-001 +1.90400000E+004 / PLOG / +1.00000000E+000 +2.50000000E+007 +1.56000000E+000 +1.47900000E+004 / PLOG / +3.16000000E+000 +3.48000000E+009 +9.90000000E-001 +1.88100000E+004 / PLOG / +3.16000000E+000 +1.47000000E+008 +1.32000000E+000 +1.50900000E+004 / PLOG / +1.00000000E+001 +5.39000000E+010 +6.10000000E-001 +2.07400000E+004 / PLOG / +1.00000000E+001 +1.61000000E+008 +1.36000000E+000 +1.54200000E+004 / PLOG / +3.16000000E+001 +3.70000000E+008 +1.23000000E+000 +1.59600000E+004 / PLOG / +3.16000000E+001 +1.67000000E+007 +1.59000000E+000 +1.59100000E+004 / PLOG / +1.00000000E+002 +1.45000000E+011 +4.80000000E-001 +1.77300000E+004 / PLOG / +1.00000000E+002 +7.21000000E+006 +1.73000000E+000 +1.60200000E+004 / C3H4-P+HO2<=>CH3CHCHO+O +5.78000000E+018 -2.09000000E+000 +2.43500000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +5.50000000E+006 +1.19000000E+000 +1.28800000E+004 / PLOG / +1.00000000E-002 +2.94000000E-004 +4.16000000E+000 +7.73600000E+003 / PLOG / +1.00000000E-001 +1.16000000E+008 +7.70000000E-001 +1.36000000E+004 / PLOG / +1.00000000E-001 +6.14000000E-003 +3.81000000E+000 +8.39400000E+003 / PLOG / +3.16000000E-001 +1.20000000E+007 +1.09000000E+000 +1.30500000E+004 / PLOG / +3.16000000E-001 +5.44000000E-004 +4.09000000E+000 +8.04400000E+003 / PLOG / +1.00000000E+000 +3.02000000E+007 +9.80000000E-001 +1.33100000E+004 / PLOG / +1.00000000E+000 +2.48000000E-004 +4.19000000E+000 +8.20300000E+003 / PLOG / +3.16000000E+000 +1.98000000E+074 -1.63300000E+001 +1.09200000E+005 / PLOG / +3.16000000E+000 +6.57000000E+004 +1.85000000E+000 +1.23600000E+004 / PLOG / +1.00000000E+001 +7.50000000E+014 -1.17000000E+000 +1.83500000E+004 / PLOG / +1.00000000E+001 +2.92000000E-001 +3.38000000E+000 +1.05900000E+004 / PLOG / +3.16000000E+001 +8.63000000E+018 -2.27000000E+000 +2.22300000E+004 / PLOG / +3.16000000E+001 +1.95000000E+000 +3.17000000E+000 +1.17400000E+004 / PLOG / +1.00000000E+002 +5.78000000E+018 -2.09000000E+000 +2.43500000E+004 / PLOG / +1.00000000E+002 +1.10000000E-001 +3.52000000E+000 +1.19800000E+004 / C3H4-P+HO2<=>CH3CHCO+OH +3.58000000E+003 +1.97000000E+000 +2.30100000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +6.25000000E-007 +4.75000000E+000 +1.55300000E+004 / PLOG / +1.00000000E-002 +1.31000000E-014 +6.58000000E+000 +1.02700000E+004 / PLOG / +1.00000000E-001 +6.70000000E-007 +4.74000000E+000 +1.55500000E+004 / PLOG / +1.00000000E-001 +1.29000000E-014 +6.59000000E+000 +1.03300000E+004 / PLOG / +3.16000000E-001 +4.18000000E-007 +4.81000000E+000 +1.54100000E+004 / PLOG / +3.16000000E-001 +3.99000000E-014 +6.36000000E+000 +1.02700000E+004 / PLOG / +1.00000000E+000 +5.28000000E-007 +4.78000000E+000 +1.54600000E+004 / PLOG / +1.00000000E+000 +3.28000000E-015 +6.70000000E+000 +1.00900000E+004 / PLOG / +3.16000000E+000 +1.04000000E-006 +4.69000000E+000 +1.56400000E+004 / PLOG / +3.16000000E+000 +8.71000000E-021 +8.30000000E+000 +8.10700000E+003 / PLOG / +1.00000000E+001 +4.68000000E-005 +4.22000000E+000 +1.67800000E+004 / PLOG / +1.00000000E+001 +8.36000000E-022 +8.76000000E+000 +8.80400000E+003 / PLOG / +3.16000000E+001 +8.99000000E-001 +2.97000000E+000 +1.97300000E+004 / PLOG / +3.16000000E+001 +6.87000000E-014 +6.67000000E+000 +1.31300000E+004 / PLOG / +1.00000000E+002 +3.58000000E+003 +1.97000000E+000 +2.30100000E+004 / PLOG / +1.00000000E+002 +6.63000000E-012 +6.15000000E+000 +1.47300000E+004 / C3H4-P+HO2<=>CH3CHO+HCO +2.47000000E+016 -1.70000000E+000 +2.00300000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +3.90000000E+013 -1.17000000E+000 +1.37500000E+004 / PLOG / +1.00000000E-002 +8.43000000E+000 +2.56000000E+000 +7.38200000E+003 / PLOG / +1.00000000E-001 +4.26000000E+000 +2.64000000E+000 +7.25300000E+003 / PLOG / +1.00000000E-001 +1.56000000E+013 -1.05000000E+000 +1.35200000E+004 / PLOG / +3.16000000E-001 +2.59000000E-006 +4.34000000E+000 +4.52500000E+003 / PLOG / +3.16000000E-001 +6.90000000E+009 -0.00000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+000 +3.33000000E+102 -2.41800000E+001 +1.38600000E+005 / PLOG / +1.00000000E+000 +8.07000000E+007 +6.00000000E-001 +1.08500000E+004 / PLOG / +3.16000000E+000 +5.22000000E+015 -1.75000000E+000 +1.51800000E+004 / PLOG / +3.16000000E+000 +3.54000000E+000 +2.69000000E+000 +8.02500000E+003 / PLOG / +1.00000000E+001 +7.32000000E+035 -7.77000000E+000 +2.69700000E+004 / PLOG / +1.00000000E+001 +9.84000000E+006 +9.10000000E-001 +1.17100000E+004 / PLOG / +3.16000000E+001 +1.78000000E+028 -5.30000000E+000 +2.51300000E+004 / PLOG / +3.16000000E+001 +1.79000000E+004 +1.70000000E+000 +1.12500000E+004 / PLOG / +1.00000000E+002 +2.47000000E+016 -1.70000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +4.32000000E-006 +4.31000000E+000 +6.82900000E+003 / C3H4-P+HO2=>CH3CHO+H+CO +5.77000000E+016 -1.70000000E+000 +2.00300000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +9.10000000E+013 -1.17000000E+000 +1.37500000E+004 / PLOG / +1.00000000E-002 +1.97000000E+001 +2.56000000E+000 +7.38200000E+003 / PLOG / +1.00000000E-001 +9.94000000E+000 +2.64000000E+000 +7.25300000E+003 / PLOG / +1.00000000E-001 +3.63000000E+013 -1.05000000E+000 +1.35200000E+004 / PLOG / +3.16000000E-001 +6.05000000E-006 +4.34000000E+000 +4.52500000E+003 / PLOG / +3.16000000E-001 +1.61000000E+010 -0.00000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+000 +7.77000000E+102 -2.41800000E+001 +1.38600000E+005 / PLOG / +1.00000000E+000 +1.88000000E+008 +6.00000000E-001 +1.08500000E+004 / PLOG / +3.16000000E+000 +1.22000000E+016 -1.75000000E+000 +1.51800000E+004 / PLOG / +3.16000000E+000 +8.26000000E+000 +2.69000000E+000 +8.02500000E+003 / PLOG / +1.00000000E+001 +1.71000000E+036 -7.77000000E+000 +2.69700000E+004 / PLOG / +1.00000000E+001 +2.30000000E+007 +9.10000000E-001 +1.17100000E+004 / PLOG / +3.16000000E+001 +4.14000000E+028 -5.30000000E+000 +2.51300000E+004 / PLOG / +3.16000000E+001 +4.19000000E+004 +1.70000000E+000 +1.12500000E+004 / PLOG / +1.00000000E+002 +5.77000000E+016 -1.70000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +1.01000000E-005 +4.31000000E+000 +6.82900000E+003 / C3H4-P+HO2<=>CO+C2H5O +1.17000000E+018 -2.57000000E+000 +2.23600000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +3.54000000E+011 +0.00000000E+000 +4.95100000E+004 / PLOG / +1.00000000E-002 +2.89000000E+004 +1.23000000E+000 +9.90300000E+003 / PLOG / +1.00000000E-001 +2.78000000E+008 +1.00000000E-002 +1.19200000E+004 / PLOG / +1.00000000E-001 +9.67000000E-007 +4.15000000E+000 +5.17300000E+003 / PLOG / +3.16000000E-001 +8.06000000E+007 +1.80000000E-001 +1.16500000E+004 / PLOG / +3.16000000E-001 +1.84000000E-008 +4.62000000E+000 +4.51700000E+003 / PLOG / +1.00000000E+000 +8.94000000E+069 -1.58500000E+001 +1.02500000E+005 / PLOG / +1.00000000E+000 +5.38000000E+005 +8.60000000E-001 +1.07000000E+004 / PLOG / +3.16000000E+000 +5.66000000E+012 -1.25000000E+000 +1.45700000E+004 / PLOG / +3.16000000E+000 +5.37000000E-004 +3.42000000E+000 +7.21800000E+003 / PLOG / +1.00000000E+001 +3.30000000E+023 -4.45000000E+000 +2.12100000E+004 / PLOG / +3.16000000E+001 +2.43000000E+022 -3.96000000E+000 +2.26500000E+004 / PLOG / +3.16000000E+001 +8.11000000E+000 +2.30000000E+000 +1.05600000E+004 / PLOG / +1.00000000E+002 +1.17000000E+018 -2.57000000E+000 +2.23600000E+004 / PLOG / +1.00000000E+002 +6.86000000E-004 +3.42000000E+000 +9.32900000E+003 / C3H4-P+HO2<=>CO2+C2H5 +1.71000000E+015 -1.80000000E+000 +2.03700000E+004 !\Author: SP !\Ref: ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +1.15000000E-007 +4.31000000E+000 +4.61400000E+003 / PLOG / +1.00000000E-002 +2.01000000E+008 +0.00000000E+000 +1.17900000E+004 / PLOG / +1.00000000E-001 +1.10000000E-007 +4.32000000E+000 +4.62200000E+003 / PLOG / +1.00000000E-001 +2.01000000E+008 +0.00000000E+000 +1.17800000E+004 / PLOG / +3.16000000E-001 +1.75000000E+142 -3.50400000E+001 +1.88700000E+005 / PLOG / +3.16000000E-001 +1.55000000E+005 +9.50000000E-001 +1.02000000E+004 / PLOG / +1.00000000E+000 +3.96000000E+084 -1.98000000E+001 +1.19800000E+005 / PLOG / +1.00000000E+000 +1.38000000E+006 +6.80000000E-001 +1.08100000E+004 / PLOG / +3.16000000E+000 +5.02000000E+013 -1.60000000E+000 +1.49800000E+004 / PLOG / +3.16000000E+000 +9.29000000E-003 +3.00000000E+000 +7.65900000E+003 / PLOG / +1.00000000E+001 +8.56000000E+028 -6.15000000E+000 +2.40300000E+004 / PLOG / +1.00000000E+001 +1.86000000E+004 +1.26000000E+000 +1.12300000E+004 / PLOG / +3.16000000E+001 +1.28000000E+027 -5.42000000E+000 +2.53800000E+004 / PLOG / +3.16000000E+001 +2.89000000E+002 +1.79000000E+000 +1.12400000E+004 / PLOG / +1.00000000E+002 +1.71000000E+015 -1.80000000E+000 +2.03700000E+004 / PLOG / +1.00000000E+002 +3.90000000E-007 +4.21000000E+000 +7.31400000E+003 / CH3CCHO+O2=>CO2+H+CH3CO +2.10000000E+009 +9.92900000E-001 -2.69000000E+002 !\Author: SP !\Ref: ANALOGY TO CHCHO+O2<=>CO2+H+HCO GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING SC3H4OH+HO2=CH2COHCH2O+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC3H4OH+HO2=CH2COHCHO+H2O +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2COHCH2O=CH2COHCHO+H +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2COHCH2O=HCO+C2H3OH +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2COHCH2O=CH2(OH)OCH2 +1.35000000E+018 -1.73000000E+000 +1.73865000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2COHCH2O=CH2O+SC2H2OH +8.52000000E+025 -3.61000000E+000 +2.78634000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !CH2C(OH)CO+HO2=CH2CR(OH)CO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !CH2C(OH)CO+OH=CH2CR(OH)CO+H2O +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !SC2H2OH+CO=CH2CR(OH)CO +1.51000000E+011 +0.00000000E+000 +4.81000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H4-A+HO2=CH3COCH+OH +1.45000000E+011 +4.80000000E-001 +1.77300000E+004 !\Author: SP !\Ref: ANALOGY TO GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +5.49000000E+009 +9.10000000E-001 +1.85000000E+004 / PLOG / +1.00000000E-002 +2.41000000E+007 +1.54000000E+000 +1.46900000E+004 / PLOG / +1.00000000E-001 +5.93000000E+009 +9.00000000E-001 +1.85500000E+004 / PLOG / +1.00000000E-001 +2.48000000E+007 +1.54000000E+000 +1.47000000E+004 / PLOG / +3.16000000E-001 +6.80000000E+009 +8.80000000E-001 +1.86400000E+004 / PLOG / +3.16000000E-001 +2.63000000E+007 +1.54000000E+000 +1.47300000E+004 / PLOG / +1.00000000E+000 +1.56000000E+010 +7.70000000E-001 +1.90400000E+004 / PLOG / +1.00000000E+000 +2.50000000E+007 +1.56000000E+000 +1.47900000E+004 / PLOG / +3.16000000E+000 +3.48000000E+009 +9.90000000E-001 +1.88100000E+004 / PLOG / +3.16000000E+000 +1.47000000E+008 +1.32000000E+000 +1.50900000E+004 / PLOG / +1.00000000E+001 +5.39000000E+010 +6.10000000E-001 +2.07400000E+004 / PLOG / +1.00000000E+001 +1.61000000E+008 +1.36000000E+000 +1.54200000E+004 / PLOG / +3.16000000E+001 +3.70000000E+008 +1.23000000E+000 +1.59600000E+004 / PLOG / +3.16000000E+001 +1.67000000E+007 +1.59000000E+000 +1.59100000E+004 / PLOG / +1.00000000E+002 +1.45000000E+011 +4.80000000E-001 +1.77300000E+004 / PLOG / +1.00000000E+002 +7.21000000E+006 +1.73000000E+000 +1.60200000E+004 / C3H4-A+HO2=CH3COCH2+O +5.78000000E+018 -2.09000000E+000 +2.43500000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +5.50000000E+006 +1.19000000E+000 +1.28800000E+004 / PLOG / +1.00000000E-002 +2.94000000E-004 +4.16000000E+000 +7.73600000E+003 / PLOG / +1.00000000E-001 +1.16000000E+008 +7.70000000E-001 +1.36000000E+004 / PLOG / +1.00000000E-001 +6.14000000E-003 +3.81000000E+000 +8.39400000E+003 / PLOG / +3.16000000E-001 +1.20000000E+007 +1.09000000E+000 +1.30500000E+004 / PLOG / +3.16000000E-001 +5.44000000E-004 +4.09000000E+000 +8.04400000E+003 / PLOG / +1.00000000E+000 +3.02000000E+007 +9.80000000E-001 +1.33100000E+004 / PLOG / +1.00000000E+000 +2.48000000E-004 +4.19000000E+000 +8.20300000E+003 / PLOG / +3.16000000E+000 +1.98000000E+074 -1.63300000E+001 +1.09200000E+005 / PLOG / +3.16000000E+000 +6.57000000E+004 +1.85000000E+000 +1.23600000E+004 / PLOG / +1.00000000E+001 +7.50000000E+014 -1.17000000E+000 +1.83500000E+004 / PLOG / +1.00000000E+001 +2.92000000E-001 +3.38000000E+000 +1.05900000E+004 / PLOG / +3.16000000E+001 +8.63000000E+018 -2.27000000E+000 +2.22300000E+004 / PLOG / +3.16000000E+001 +1.95000000E+000 +3.17000000E+000 +1.17400000E+004 / PLOG / +1.00000000E+002 +5.78000000E+018 -2.09000000E+000 +2.43500000E+004 / PLOG / +1.00000000E+002 +1.10000000E-001 +3.52000000E+000 +1.19800000E+004 / C3H4-A+HO2<=>CH2O+CH3CO +2.47000000E+016 -1.70000000E+000 +2.00300000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +3.90000000E+013 -1.17000000E+000 +1.37500000E+004 / PLOG / +1.00000000E-002 +8.43000000E+000 +2.56000000E+000 +7.38200000E+003 / PLOG / +1.00000000E-001 +4.26000000E+000 +2.64000000E+000 +7.25300000E+003 / PLOG / +1.00000000E-001 +1.56000000E+013 -1.05000000E+000 +1.35200000E+004 / PLOG / +3.16000000E-001 +2.59000000E-006 +4.34000000E+000 +4.52500000E+003 / PLOG / +3.16000000E-001 +6.90000000E+009 -0.00000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+000 +3.33000000E+102 -2.41800000E+001 +1.38600000E+005 / PLOG / +1.00000000E+000 +8.07000000E+007 +6.00000000E-001 +1.08500000E+004 / PLOG / +3.16000000E+000 +5.22000000E+015 -1.75000000E+000 +1.51800000E+004 / PLOG / +3.16000000E+000 +3.54000000E+000 +2.69000000E+000 +8.02500000E+003 / PLOG / +1.00000000E+001 +7.32000000E+035 -7.77000000E+000 +2.69700000E+004 / PLOG / +1.00000000E+001 +9.84000000E+006 +9.10000000E-001 +1.17100000E+004 / PLOG / +3.16000000E+001 +1.78000000E+028 -5.30000000E+000 +2.51300000E+004 / PLOG / +3.16000000E+001 +1.79000000E+004 +1.70000000E+000 +1.12500000E+004 / PLOG / +1.00000000E+002 +2.47000000E+016 -1.70000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +4.32000000E-006 +4.31000000E+000 +6.82900000E+003 / C3H4-A+HO2=>CH2O+CH3+CO +5.77000000E+016 -1.70000000E+000 +2.00300000E+004 !\Author: UB !\Ref: GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738 !\Comment: WARNING PLOG / +1.00000000E-002 +9.10000000E+013 -1.17000000E+000 +1.37500000E+004 / PLOG / +1.00000000E-002 +1.97000000E+001 +2.56000000E+000 +7.38200000E+003 / PLOG / +1.00000000E-001 +9.94000000E+000 +2.64000000E+000 +7.25300000E+003 / PLOG / +1.00000000E-001 +3.63000000E+013 -1.05000000E+000 +1.35200000E+004 / PLOG / +3.16000000E-001 +6.05000000E-006 +4.34000000E+000 +4.52500000E+003 / PLOG / +3.16000000E-001 +1.61000000E+010 -0.00000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+000 +7.77000000E+102 -2.41800000E+001 +1.38600000E+005 / PLOG / +1.00000000E+000 +1.88000000E+008 +6.00000000E-001 +1.08500000E+004 / PLOG / +3.16000000E+000 +1.22000000E+016 -1.75000000E+000 +1.51800000E+004 / PLOG / +3.16000000E+000 +8.26000000E+000 +2.69000000E+000 +8.02500000E+003 / PLOG / +1.00000000E+001 +1.71000000E+036 -7.77000000E+000 +2.69700000E+004 / PLOG / +1.00000000E+001 +2.30000000E+007 +9.10000000E-001 +1.17100000E+004 / PLOG / +3.16000000E+001 +4.14000000E+028 -5.30000000E+000 +2.51300000E+004 / PLOG / +3.16000000E+001 +4.19000000E+004 +1.70000000E+000 +1.12500000E+004 / PLOG / +1.00000000E+002 +5.77000000E+016 -1.70000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +1.01000000E-005 +4.31000000E+000 +6.82900000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H2+CH2(S)=C3H4-P +6.63000000E+007 +1.47500000E+000 -1.65100000E+003 !\Author: SP !\Ref: POLINO ET AL., J. PHYS. CHEM. A 2013, 117, 12677-12692 !\Comment: WARNING C2H+CH3<=>C3H4-P +8.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: PITZ ESTIMATE !\Comment: P-DEP IS WRONG, PARTICULARLY ATLOW-P, THIS PATHWAY NOT TREATED IN P-DEPEND C3H4-A<=>C3H4-P +4.78600000E+048 -1.00000000E+001 +8.86850000E+004 !\Author: SP !\Ref: MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692 !\Comment: WARNING PLOG / +3.95000000E-002 +6.04000000E+053 -1.22000000E+001 +8.43000000E+004 / PLOG / +1.00000000E+000 +7.76200000E+039 -7.80000000E+000 +7.84460000E+004 / PLOG / +1.00000000E+001 +4.78600000E+048 -1.00000000E+001 +8.86850000E+004 / CC3H4<=>C3H4-P +1.66000000E+037 -7.24000000E+000 +4.80130000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +2.51200000E+050 -1.18200000E+001 +5.09140000E+004 / PLOG / +1.00000000E+000 +1.23000000E+037 -7.51000000E+000 +4.55510000E+004 / PLOG / +1.00000000E+001 +1.66000000E+037 -7.24000000E+000 +4.80130000E+004 / CC3H4<=>C3H4-A +5.01200000E+035 -6.87000000E+000 +5.12980000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +9.77200000E+043 -9.97000000E+000 +5.60070000E+004 / PLOG / +1.00000000E+000 +2.51200000E+026 -4.56000000E+000 +4.39220000E+004 / PLOG / +1.00000000E+001 +5.01200000E+035 -6.87000000E+000 +5.12980000E+004 / C3H3+H<=>C3H4-P +5.35000000E+023 -3.15000000E+000 +3.26100000E+003 !\Author: SP !\Ref: MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692 !\Comment: WARNING !SP_ PLOG / +3.95000000E-002 +1.82000000E+036 -7.36000000E+000 +6.03900000E+003 / PLOG / +1.00000000E+000 +3.98000000E+029 -5.06000000E+000 +4.86100000E+003 / PLOG / +1.00000000E+001 +5.35000000E+023 -3.15000000E+000 +3.26100000E+003 / C3H3+H<=>C3H4-A +4.35000000E+023 -3.20000000E+000 +3.25500000E+003 !\Author: SP !\Ref: MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692 !\Comment: WARNING !SP_ PLOG / +3.95000000E-002 +1.70000000E+036 -7.41000000E+000 +6.33700000E+003 / PLOG / +1.00000000E+000 +1.58000000E+029 -5.00000000E+000 +4.71100000E+003 / PLOG / +1.00000000E+001 +4.35000000E+023 -3.20000000E+000 +3.25500000E+003 / C3H3+H<=>CC3H4 +3.23600000E+018 -2.05000000E+000 +2.05300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +8.91300000E+112 -2.82600000E+001 +8.36110000E+004 / PLOG / +1.00000000E+000 +1.07200000E+021 -2.95000000E+000 +2.68700000E+003 / PLOG / +1.00000000E+001 +3.23600000E+018 -2.05000000E+000 +2.05300000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONCH2 !___________________________________________________________________________________________________________ C3H4-A+C2H<=>C2H2+C3H3 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C3H4-P+O2<=>C3H3+HO2 3.00E+13 0.00E+00 4.26E+04!MILANO C3H4-A+O2<=>C3H3+HO2 +4.00000000E+013 +0.00000000E+000 +4.13200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\Comment: WARNING O2+C3H4-A=>CH2O+CH2CO 5.00E+13 0.00E+00 4.10E+04 O2+C3H4-P=>HCO+CH3CO 2.00E+13 0.00E+00 4.10E+04 !O2+C3H4-P=>HCO+CH3CO 9.50E+11 0.00E+00 3.18E+04 !C3H4-P+H<=>C3H3+H2 +3.57E+04 2.825 4821!\Author: SP !\Ref: Miller et al., J. Phys. Chem. A, Vol. 112, No. 39, 2008!\Comment: WARNING C3H4-P+H<=>C3H3+H2 2.86E+004 2.825 4821.0 !! A/1.25, MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429 9438 !\AUTHOR: !\REF: ANALOGIES WITH C3H6 A AND S !\COMMENT: !C3H4-P+H<=>C3H3+H2 17850 2.825 4821.0 !a/2 !C3H4-P+HO2<=>C3H3+H2O2 7.70E-002 4.403 13547.2 !\Author: SP !\Ref: ANALOGHY TO C3H6+HO2 !\Comment: WARNING C3H4-P+HO2<=>C3H3+H2O2 1.70E-01 4.4 13547 !C3H4-A+HO2<=>C3H3+H2O2 1.78E+02 3.56E+00 1.57E+04!\Author: SP !\Ref: ESTIMATE C3H4-A+HO2<=>C3H3+H2O2 7.70E-002 4.403 13547.2 !\Author: SP !\Ref: ANALOGHY TO C3H6+HO2 !\Comment: WARNING !C3H4-P+CH3<=>C3H3+CH4 1.80E+12 0.00E+00 7.70E+03 !MILANO C3H4-P+CH3<=>C3H3+CH4 1.0E+12 0.00E+00 7.70E+03 !MILANO !C3H4-A+CH3<=>C3H3+CH4 +1.71E+03 2.974 7922!\Author: sp !\Ref: Wang, Villano, Dean, Combust Flame 162 (2015) 4456-4470 !\Comment: WARNING C3H4-A+CH3<=>C3H3+CH4 44 3.240 7761 !C3H4-A+CH3<=>C3H3+CH4 +1.0000000E+000 +4.0730000E+000 +7.8699940E+003 !\AUTHOR: !\REF: YS CALCULATED AT !CCSD(T)/AUG-CC-PVTZ//M062X/6-311++DGP 06/02/2019 !C3H4-P+CH3<=>C3H3+CH4 1.00E+00 3.87E+00 6.81E+03 !C3H4-A+CH3<=>C3H3+CH4 1.50E+00 3.87E+00 6.81E+03 2C3H4-A=>C2H4+C4H4 5.0000e+11 0.000 29000.00 2C3H4-P=>C2H4+C4H4 5.0000e+11 0.000 29000.00 !C3H4-P+CH3O2<=>C3H3+CH3O2H 1.78E+02 3.56E+00 1.57E+04!\Author: SP !\Ref:ESTIMATE C3H4-P+CH3O2<=>C3H3+CH3O2H 7.71E-02 4.40E+00 1.35E+04 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING C3H4-P+C2H<=>C2H2+C3H3 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H4-P+C2H3<=>C3H3+C2H4 +4.80000000E+002 +3.09000000E+000 +3.60000000E+003 !\Author: SP !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING C3H4-P+C3H5-A<=>C3H3+C3H6 +3.16000000E+002 +3.22400000E+000 +1.74020000E+004 !\Author: SP !\Ref: CBS-QB3, KUN 01-20-2014, KUN WANG !\Comment: WARNING C3H4-A+H<=>C3H3+H2 +6.62500000E+003 +3.09500000E+000 +5.52200000E+003 !\Author: SP !\Ref: MILLER ET AL., J. PHYS. CHEM. A, VOL. 112, NO. 39, 2008 !\Comment: WARNING C3H4-A+OH<=>C3H3+H2O +5.05000000E+005 +2.36000000E+000 +2.87900000E+003 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING DUP C3H4-A+OH<=>C3H3+H2O +5.95000000E+004 +2.50000000E+000 +6.61100000E+002 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING DUP C3H4-P+OH<=>C3H3+H2O +3.87000000E+005 +2.34000000E+000 +2.17300000E+003 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING DUP C3H4-P+OH<=>C3H3+H2O +4.93000000E+004 +2.48000000E+000 -6.20000000E+001 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING DUP C3H4-A+CH3=C2H3+C2H4 +2.69000000E+038 -7.29800000E+000 +4.27390000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +1.17000000E+014 -7.48000000E-001 +1.73560000E+004 / PLOG / +1.00000000E-002 +3.48000000E+012 -3.13000000E-001 +1.65270000E+004 / PLOG / +1.00000000E-001 +2.73000000E+017 -1.69800000E+000 +1.97910000E+004 / PLOG / +1.00000000E+000 +3.93000000E+025 -3.97500000E+000 +2.60340000E+004 / PLOG / +1.00000000E+001 +4.04000000E+033 -6.14000000E+000 +3.40230000E+004 / PLOG / +1.00000000E+002 +2.69000000E+038 -7.29800000E+000 +4.27390000E+004 / C3H4-A+CH3O2=C3H3+CH3O2H 7.70E-02 4.40E+00 1.38E+04 C3H4-A+C3H5-A<=>C3H3+C3H6 +8.40000000E+002 +3.22400000E+000 +1.74020000E+004 !\Author: SP !\Ref: LLNL, RATE MODIFIED, USED RATE FROM C4H8-1+C3H5-A AND REDICED IT BY FACTOR OF 8 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ C3H4-A+H=C3H4-P+H +1.02000000E+024 -2.67000000E+000 +1.55520000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +8.49000000E+010 +8.90000000E-001 +2.50300000E+003 / PLOG / +3.90000000E-002 +1.48000000E+013 +2.60000000E-001 +4.10300000E+003 / PLOG / +1.00000000E+000 +2.48000000E+015 -3.30000000E-001 +6.43600000E+003 / PLOG / +1.00000000E+001 +2.35000000E+025 -3.23000000E+000 +1.31650000E+004 / PLOG / +1.00000000E+001 +1.79000000E+007 +1.98000000E+000 +4.52100000E+003 / PLOG / +1.00000000E+002 +1.02000000E+024 -2.67000000E+000 +1.55520000E+004 / PLOG / +1.00000000E+002 +4.63000000E+004 +2.62000000E+000 +4.46600000E+003 / C3H4-A+H=C3H5-A +4.23000000E+043 -8.61000000E+000 +2.25220000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +2.21000000E+061 -1.52500000E+001 +2.00760000E+004 / PLOG / +1.00000000E-003 +2.80000000E+038 -8.67000000E+000 +8.03500000E+003 / PLOG / +3.90000000E-002 +1.24000000E+052 -1.20200000E+001 +1.78390000E+004 / PLOG / +3.90000000E-002 +9.33000000E+036 -8.19000000E+000 +7.46200000E+003 / PLOG / +1.00000000E+000 +4.67000000E+051 -1.14500000E+001 +2.13400000E+004 / PLOG / +1.00000000E+000 +3.32000000E+030 -5.78000000E+000 +6.91300000E+003 / PLOG / +1.00000000E+001 +3.75000000E+048 -1.02700000E+001 +2.25110000E+004 / PLOG / +1.00000000E+001 +2.29000000E+026 -4.32000000E+000 +6.16300000E+003 / PLOG / +1.00000000E+002 +4.23000000E+043 -8.61000000E+000 +2.25220000E+004 / PLOG / +1.00000000E+002 +4.38000000E+021 -2.71000000E+000 +5.18700000E+003 / C3H4-A+H=C3H5-S +3.20000000E+031 -5.88000000E+000 +2.15000000E+004 !\Author: WARNING !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING PLOG / +1.00000000E-001 +1.10000000E+030 -6.52000000E+000 +1.52000000E+004 / PLOG / +1.00000000E+000 +5.40000000E+029 -6.09000000E+000 +1.63000000E+004 / PLOG / +1.00000000E+001 +2.60000000E+031 -6.23000000E+000 +1.87000000E+004 / PLOG / +1.00000000E+002 +3.20000000E+031 -5.88000000E+000 +2.15000000E+004 / C3H4-A+H=C3H5-T +4.22000000E+052 -1.16400000E+001 +2.22620000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +6.44000000E+102 -2.75100000E+001 +5.17680000E+004 / PLOG / +1.00000000E-003 +1.10000000E+054 -1.42900000E+001 +1.08090000E+004 / PLOG / +3.90000000E-002 +1.55000000E+053 -1.31000000E+001 +1.44720000E+004 / PLOG / +3.90000000E-002 +9.88000000E+044 -1.12100000E+001 +8.21200000E+003 / PLOG / +1.00000000E+000 +1.90000000E+053 -1.25900000E+001 +1.67260000E+004 / PLOG / +1.00000000E+000 +2.82000000E+040 -9.42000000E+000 +7.85000000E+003 / PLOG / +1.00000000E+001 +7.96000000E+051 -1.18200000E+001 +1.82860000E+004 / PLOG / +1.00000000E+001 +2.60000000E+035 -7.57000000E+000 +7.14700000E+003 / PLOG / +1.00000000E+002 +4.22000000E+052 -1.16400000E+001 +2.22620000E+004 / PLOG / +1.00000000E+002 +9.88000000E+029 -5.53000000E+000 +6.58100000E+003 / C3H4-A+H=CH3+C2H2 +1.37000000E+017 -7.90000000E-001 +1.76030000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +1.23000000E+008 +1.53000000E+000 +4.73700000E+003 / PLOG / +3.90000000E-002 +2.72000000E+009 +1.20000000E+000 +6.83400000E+003 / PLOG / +1.00000000E+000 +1.26000000E+020 -1.83000000E+000 +1.50030000E+004 / PLOG / +1.00000000E+000 +1.23000000E+004 +2.68000000E+000 +6.33500000E+003 / PLOG / +1.00000000E+001 +1.68000000E+016 -6.00000000E-001 +1.47540000E+004 / PLOG / +1.00000000E+001 +3.31000000E+008 +1.14000000E+000 +8.88600000E+003 / PLOG / +1.00000000E+002 +1.37000000E+017 -7.90000000E-001 +1.76030000E+004 / PLOG / +1.00000000E+002 +1.28000000E+006 +1.71000000E+000 +9.77400000E+003 / C3H4-P+H=C3H5-T +4.51000000E+052 -1.15800000E+001 +2.22070000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +8.85000000E+051 -1.30400000E+001 +1.23250000E+004 / PLOG / +1.00000000E-003 +1.97000000E+046 -1.19100000E+001 +7.45600000E+003 / PLOG / +3.90000000E-002 +3.17000000E+052 -1.26900000E+001 +1.42260000E+004 / PLOG / +3.90000000E-002 +2.59000000E+045 -1.12300000E+001 +8.04600000E+003 / PLOG / +1.00000000E+000 +2.87000000E+053 -1.25100000E+001 +1.68530000E+004 / PLOG / +1.00000000E+000 +6.93000000E+039 -9.11000000E+000 +7.45800000E+003 / PLOG / +1.00000000E+001 +9.51000000E+051 -1.17400000E+001 +1.83310000E+004 / PLOG / +1.00000000E+001 +6.80000000E+034 -7.29000000E+000 +6.72200000E+003 / PLOG / +1.00000000E+002 +4.51000000E+052 -1.15800000E+001 +2.22070000E+004 / PLOG / +1.00000000E+002 +5.65000000E+029 -5.39000000E+000 +6.15000000E+003 / C3H4-P+H=C3H5-S +2.17000000E+049 -1.11000000E+001 +1.87460000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +1.23000000E+032 -8.40758000E+000 +6.76000000E+003 / PLOG / +3.90000000E-002 +3.38000000E+049 -1.27500000E+001 +1.40720000E+004 / PLOG / +3.90000000E-002 +2.98000000E+043 -1.14300000E+001 +8.73600000E+003 / PLOG / +1.00000000E+000 +1.37000000E+051 -1.25500000E+001 +1.54280000E+004 / PLOG / +1.00000000E+000 +5.75000000E+039 -9.51000000E+000 +8.77200000E+003 / PLOG / +1.00000000E+001 +3.88000000E+050 -1.19000000E+001 +1.69150000E+004 / PLOG / +1.00000000E+001 +4.33000000E+040 -9.60000000E+000 +9.40100000E+003 / PLOG / +1.00000000E+002 +2.17000000E+049 -1.11000000E+001 +1.87460000E+004 / PLOG / +1.00000000E+002 +3.44000000E+034 -7.36000000E+000 +8.55800000E+003 / C3H4-P+H=CH3+C2H2 2.12E+10 1.060 3945 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !! PLOG / 1.00E-03 2.44E+10 1.04E+00 3.98E+03 / !!a PLOG / 3.90E-02 3.90E+10 9.89E-01 4.11E+03 / !!a PLOG / 1.00E+00 3.46E+12 4.42E-01 5.46E+03 / !!a PLOG / 1.00E+01 1.72E+14 -1.00E-02 7.13E+03 / !!a !PLOG / 1.00E+02 -7.42E+30 -5.54E+00 1.21E+04 / !!a PLOG / 1.00E+02 1.90E+15 -2.90E-01 8.31E+03 / !!a !C3H4-P+H=CH3+C2H2 2.12E+10 1.060 3945 !\AUTHOR: !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !! !PLOG / 1.00E-03 36600000000 1.04E+00 3.98E+03 / !!a*1.5 !PLOG / 3.90E-02 58500000000 9.89E-01 4.11E+03 / !!a*1.5 !PLOG / 1.00E+00 5.19E+12 4.42E-01 5.46E+03 / !!a*1.5 !PLOG / 1.00E+01 2.58E+14 -1.00E-02 7.13E+03 / !!a*1.5 !PLOG / 1.00E+02 3.44E+15 -0.274 9283.222 / C3H4-P+H=C3H5-A +1.60000000E+055 -1.20700000E+001 +3.75000000E+004 !\Author: WARNING !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING PLOG / +1.00000000E-001 +1.10000000E+060 -1.45600000E+001 +2.81000000E+004 / PLOG / +1.00000000E+000 +4.91000000E+060 -1.43700000E+001 +3.16440000E+004 / PLOG / +2.00000000E+000 +3.04000000E+060 -1.41900000E+001 +3.26420000E+004 / PLOG / +5.00000000E+000 +9.02000000E+059 -1.38900000E+001 +3.39530000E+004 / PLOG / +1.00000000E+001 +2.20000000E+059 -1.36100000E+001 +3.49000000E+004 / PLOG / +1.00000000E+002 +1.60000000E+055 -1.20700000E+001 +3.75000000E+004 / C3H5-A=C3H5-T +2.80000000E+043 -9.27000000E+000 +7.40000000E+004 !\Author: WARNING !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING PLOG / +1.00000000E-001 +3.90000000E+059 -1.54200000E+001 +7.54000000E+004 / PLOG / +1.00000000E+000 +7.06000000E+056 -1.40800000E+001 +7.58680000E+004 / PLOG / +2.00000000E+000 +4.80000000E+055 -1.35900000E+001 +7.59490000E+004 / PLOG / +5.00000000E+000 +4.86000000E+053 -1.28100000E+001 +7.58830000E+004 / PLOG / +1.00000000E+001 +6.40000000E+051 -1.21200000E+001 +7.57000000E+004 / PLOG / +1.00000000E+002 +2.80000000E+043 -9.27000000E+000 +7.40000000E+004 / C3H5-A=C3H5-S +4.86000000E+044 -9.84000000E+000 +7.34000000E+004 !\Author: WARNING !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING PLOG / +1.00000000E-001 +1.30000000E+055 -1.45300000E+001 +7.38000000E+004 / PLOG / +1.00000000E+000 +5.00000000E+051 -1.30200000E+001 +7.33000000E+004 / PLOG / +1.00000000E+001 +9.70000000E+048 -1.17300000E+001 +7.37000000E+004 / PLOG / +1.00000000E+002 +4.86000000E+044 -9.84000000E+000 +7.34000000E+004 / C2H2+CH3=C3H5-T +3.80000000E+036 -7.58000000E+000 +3.13000000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-001 +6.80000000E+020 -4.16000000E+000 +1.80000000E+004 / PLOG / +1.00000000E+000 +4.99000000E+022 -4.39000000E+000 +1.88500000E+004 / PLOG / +2.00000000E+000 +6.00000000E+023 -4.60000000E+000 +1.95710000E+004 / PLOG / +5.00000000E+000 +7.31000000E+025 -5.06000000E+000 +2.11500000E+004 / PLOG / +1.00000000E+001 +9.30000000E+027 -5.55000000E+000 +2.29000000E+004 / PLOG / +1.00000000E+002 +3.80000000E+036 -7.58000000E+000 +3.13000000E+004 / C3H5-T=C3H5-S +5.80000000E+051 -1.24300000E+001 +5.92000000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-001 +1.60000000E+044 -1.21600000E+001 +5.22000000E+004 / PLOG / +1.00000000E+000 +1.50000000E+048 -1.27100000E+001 +5.39000000E+004 / PLOG / +1.00000000E+001 +5.10000000E+052 -1.33700000E+001 +5.72000000E+004 / PLOG / +1.00000000E+002 +5.80000000E+051 -1.24300000E+001 +5.92000000E+004 / C2H2+CH3=C3H5-A +3.80000000E+044 -9.63000000E+000 +3.76000000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-001 +8.20000000E+053 -1.33200000E+001 +3.32000000E+004 / PLOG / +1.00000000E+000 +2.68000000E+053 -1.28200000E+001 +3.57300000E+004 / PLOG / +2.00000000E+000 +3.64000000E+052 -1.24600000E+001 +3.61270000E+004 / PLOG / +5.00000000E+000 +1.04000000E+051 -1.18900000E+001 +3.64760000E+004 / PLOG / +1.00000000E+001 +4.40000000E+049 -1.14000000E+001 +3.67000000E+004 / PLOG / +1.00000000E+002 +3.80000000E+044 -9.63000000E+000 +3.76000000E+004 / CH3+C2H2=C3H5-S +1.42000000E+042 -8.91000000E+000 +2.22350000E+004 !\Author: WARNING !\Ref: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\Comment: WARNING PLOG / +1.00000000E-003 +1.78000000E+042 -1.04000000E+001 +1.36470000E+004 / PLOG / +3.90000000E-002 +4.32000000E+037 -8.79000000E+000 +1.35940000E+004 / PLOG / +1.00000000E+000 +1.19000000E+044 -1.01900000E+001 +1.87280000E+004 / PLOG / +1.00000000E+000 +8.49000000E+035 -8.43000000E+000 +1.23560000E+004 / PLOG / +1.00000000E+001 +6.02000000E+043 -9.74000000E+000 +2.05610000E+004 / PLOG / +1.00000000E+001 +3.04000000E+032 -7.01000000E+000 +1.23570000E+004 / PLOG / +1.00000000E+002 +1.42000000E+042 -8.91000000E+000 +2.22350000E+004 / PLOG / +1.00000000E+002 +1.69000000E+027 -5.07000000E+000 +1.16900000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R_ADDITIONO !___________________________________________________________________________________________________________ C3H4-P+O<=>C3H3+OH +1.44000000E+015 -8.20000000E-001 +7.67000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +1.90000000E+011 +2.05000000E-001 +3.14000000E+003 / PLOG / +1.00000000E+000 +7.58000000E+011 +4.80000000E-002 +3.55000000E+003 / PLOG / +1.00000000E+001 +2.40000000E+012 -6.60000000E-002 +5.02000000E+003 / PLOG / +3.00000000E+001 +1.44000000E+015 -8.20000000E-001 +7.67000000E+003 / C3H4-P+O<=>C2H3+HCO +2.40000000E+013 -2.19000000E-001 +4.26000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +1.20000000E+012 +9.00000000E-002 +1.77000000E+003 / PLOG / +1.00000000E+000 +2.40000000E+012 -1.20000000E-002 +1.95000000E+003 / PLOG / +1.00000000E+001 +1.20000000E+012 +1.29000000E-001 +2.83000000E+003 / PLOG / +3.00000000E+001 +2.40000000E+013 -2.19000000E-001 +4.26000000E+003 / C3H4-P+O<=>C2H4+CO +1.51000000E+012 +1.35000000E-001 +2.50000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +2.09000000E+014 -5.43000000E-001 +2.17000000E+003 / PLOG / +1.00000000E+000 +2.95000000E+014 -5.87000000E-001 +2.22000000E+003 / PLOG / +1.00000000E+001 +9.54000000E+013 -4.27000000E-001 +2.37000000E+003 / PLOG / +3.00000000E+001 +1.51000000E+012 +1.35000000E-001 +2.50000000E+003 / C3H4-P+O=>C2H2+CO+H2 +4.78000000E+019 -2.51000000E+000 +5.95000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +8.11000000E+022 -3.54000000E+000 +5.00000000E+003 / PLOG / +1.00000000E+000 +8.45000000E+022 -3.54000000E+000 +5.02000000E+003 / PLOG / +1.00000000E+001 +5.37000000E+021 -3.13000000E+000 +5.72000000E+003 / PLOG / +3.00000000E+001 +4.78000000E+019 -2.51000000E+000 +5.95000000E+003 / C3H4-P+O<=>CH3+HCCO +6.02000000E+008 +1.26000000E+000 +1.63000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +1.20000000E+010 +8.87000000E-001 +2.23000000E+003 / PLOG / +1.00000000E+000 +1.20000000E+010 +9.01000000E-001 +2.17000000E+003 / PLOG / +1.00000000E+001 +9.54000000E+009 +9.36000000E-001 +2.15000000E+003 / PLOG / +3.00000000E+001 +6.02000000E+008 +1.26000000E+000 +1.63000000E+003 / C3H4-P+O<=>C2H3CHO +3.16000000E+031 -6.00000000E+000 +7.71000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E+000 +4.78000000E+044 -1.11000000E+001 +1.18000000E+004 / PLOG / +1.00000000E+001 +8.91000000E+032 -6.69000000E+000 +7.51000000E+003 / PLOG / +3.00000000E+001 +3.16000000E+031 -6.00000000E+000 +7.71000000E+003 / C3H4-P+O<=>CH3CHCO +1.17000000E+029 -5.29000000E+000 +6.90000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E+000 +5.01000000E+029 -6.21000000E+000 +6.32000000E+003 / PLOG / +1.00000000E+001 +4.78000000E+035 -7.52000000E+000 +8.28000000E+003 / PLOG / +3.00000000E+001 +1.17000000E+029 -5.29000000E+000 +6.90000000E+003 / C3H4-P+O<=>CH3CCO+H 3.162E-14 0.803 2850!\Author: SP !\Ref: Gimondi, Cavallotti, Vanuzzo, Balucani, Casavecchia, J. Phys. Chem. A 2016, 120, 4619-4633 !\Comment: WARNING !C3H4-P+O=>C2H3+CO+H 3.162E-14 0.803 2850! PLOG / +1.00000000E-001 +3.80000000E+010 +7.12000000E-001 +2.89000000E+003 / PLOG / +1.00000000E+000 +1.90000000E+010 +8.03000000E-001 +2.85000000E+003 / PLOG / +1.00000000E+001 +3.02000000E+010 +7.73000000E-001 +3.33000000E+003 / PLOG / +3.00000000E+001 +6.02000000E+009 +9.96000000E-001 +3.57000000E+003 / C3H4-P+O<=>C3H3O+H +3.80000000E+008 +1.26000000E+000 +5.22000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +7.58000000E+006 +1.71000000E+000 +2.95000000E+003 / PLOG / +1.00000000E+000 +1.90000000E+006 +1.89000000E+000 +2.74000000E+003 / PLOG / +1.00000000E+001 +6.02000000E+006 +1.75000000E+000 +3.49000000E+003 / PLOG / +3.00000000E+001 +3.80000000E+008 +1.26000000E+000 +5.22000000E+003 / C3H4-P+O<=>C2H3CO+H +3.02000000E+006 +1.81000000E+000 +4.31000000E+003 !\Author: SP !\Ref: GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633 !\Comment: WARNING PLOG / +1.00000000E-001 +1.51000000E+008 +1.30000000E+000 +4.02000000E+003 / PLOG / +1.00000000E+000 +1.51000000E+005 +2.16000000E+000 +2.34000000E+003 / PLOG / +1.00000000E+001 +1.20000000E+006 +1.92000000E+000 +3.31000000E+003 / PLOG / +3.00000000E+001 +3.02000000E+006 +1.81000000E+000 +4.31000000E+003 / C3H4-A+O<=>C3H3+OH +5.24000000E+011 +7.00000000E-001 +5.88000000E+003 !\Author: SP !\Ref: LLNL !\Comment: OLD RATE IN ARAMCO2.0 IS MIGHT HIGHER THAN C4H8-1+C3H5-A C3H4-A+O=C2H4+CO +6.24000000E+006 +2.05000000E+000 +1.80000000E+002 !\Author: SP !\Ref: LLNL !\Comment: BASED ON INFROMATION FROM VANUZZO ET AL., AND NGUYEN( J. PHYS. CHEM. A, VOL. 110, NO. 44, 2006) C3H4-A+O<=>CH3CCO+H +2.9580000E+009 +1.2800000E+000 +2.4720000E+003 !\AUTHOR:SP !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !\COMMENT:C2H2+O<=>HCCO+H C2H3+CO(+M)<=>CH3CCO(+M) +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: GRI3.0 !\Comment: WARNING LOW / +2.69000000E+028 -3.74000000E+000 +1.93600000E+003 / TROE / +5.75700000E-001 +2.37000000E+002 +1.65200000E+003 +5.06900000E+003 / AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !HCCO+O2=>OH+CO+CO +1.91000000E+011 -2.00000000E-002 +1.02000000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: HCCO+O2=>OH+CO+CO CH3CCO+O2=>CH2CO2+CO+H +4.78000000E+012 -1.42000000E-001 +1.15000000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: HCCO+O2=>CO2+CO+H CH3CCO+O2=>CH3CO+CO+O +2.18000000E+002 +2.69200000E+000 +3.54100000E+003 !\Author: UB !\Ref: S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217 !\Comment: HCCO+O2=>HCO+CO+O CH3CCO+OH<=>CO+CH3COH +1.50000000E+014 -5.75000000E-002 +2.60770000E+002 !\Author: UB !\Ref: REFIT OF XIONG ET AL COMBUST. FLAME, 161(2014) 885-897 !\Comment: HCCO+OH<=>CO+HCOH C3H4-P+HCO<=>C3H5-A+CO +1.00000000E+007 +2.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: GRI 3.0 AND USC II !\Comment: C2H2+HCO<=>C2H3+CO C3H4-A+HCO<=>C3H5-A+CO +1.00000000E+007 +2.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: GRI 3.0 AND USC II !\Comment: C2H2+HCO<=>C2H3+CO CH3COH+O2=>CO2+CH3+OH +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING CH3COH+O2<=>CO2+CH3OH +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING CH3COH+O=>CO2+H+CH3 +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING CH3COH+O=>CO+OH+CH3 +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING CH3COH+H<=>CH2O+CH3 +2.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING CH3COH+OH<=>CH3CO+H2O +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV 1996 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ C3H4-A+OH<=>CH2CCH2OH +5.73000000E+032 -5.83000000E+000 +1.27400000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +3.13000000E+064 -1.73300000E+001 +1.52200000E+004 / PLOG / +9.86900000E-004 +8.44000000E+037 -9.10000000E+000 +4.18000000E+003 / PLOG / +9.86900000E-003 +9.71000000E+054 -1.39100000E+001 +1.31500000E+004 / PLOG / +9.86900000E-003 +1.75000000E+035 -7.98000000E+000 +4.06800000E+003 / PLOG / +9.86900000E-002 +4.59000000E+047 -1.12200000E+001 +1.20700000E+004 / PLOG / +9.86900000E-002 +1.61000000E+035 -7.87000000E+000 +4.35300000E+003 / PLOG / +1.31300000E-001 +2.47000000E+047 -1.10900000E+001 +1.22300000E+004 / PLOG / +1.31300000E-001 +4.59000000E+034 -7.66000000E+000 +4.28800000E+003 / PLOG / +9.86900000E-001 +2.59000000E+044 -9.87000000E+000 +1.29700000E+004 / PLOG / +9.86900000E-001 +4.77000000E+029 -5.88000000E+000 +3.47700000E+003 / PLOG / +9.86900000E+000 +3.26000000E+039 -8.08000000E+000 +1.33600000E+004 / PLOG / +9.86900000E+000 +5.00000000E+022 -3.47000000E+000 +2.10900000E+003 / PLOG / +9.86900000E+001 +5.73000000E+032 -5.83000000E+000 +1.27400000E+004 / PLOG / +9.86900000E+001 +3.60000000E+016 -1.38000000E+000 +7.80200000E+002 / C3H4-A+OH=SC3H4OH +2.76000000E+047 -1.13100000E+001 +1.17800000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.87000000E-004 +2.76000000E+047 -1.13100000E+001 +1.17800000E+004 / PLOG / +9.87000000E-004 +4.19000000E+039 -9.60000000E+000 +4.96500000E+003 / !PLOG / 9.87E-03 -3.47E-03 3.740 -12010 / !PLOG / 9.87E-03 8.33E-14 7.260 -14720 / PLOG / 9.87E-03 1.00E+00 3.558 -5421.134 / !fit btw. 500 and 2200 K with MAE of 1.5%, 4.2% PLOG / 9.87E-02 2.27E+23 -3.420 4182 / PLOG / 9.87E-02 6.30E-18 -16.980 -101000 / !PLOG / 1.31E-01 -9.09E-06 4.740 -11960 / !PLOG / 1.31E-01 2.05E-16 8.270 -14670 / PLOG / 1.31E-01 1.00E+00 3.813 -3944.392 / !fit btw. 500 and 2200 K with MAE of 1.5%, 4.2% PLOG / 9.87E-01 8.67E+22 -3.100 5518 / PLOG / 9.87E-01 5.79E-28 10.400 -22290 / PLOG / 9.87E+00 1.14E+27 -4.050 11210 / PLOG / 9.87E+00 9.63E+19 -2.610 1696 / PLOG / 9.87E+01 9.35E+28 -4.420 16000 / PLOG / 9.87E+01 2.80E+10 0.530 -868 / C3H4-A+OH=CH2CO+CH3 +7.91000000E+012 +3.20000000E-001 +1.99800000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +3.03000000E+022 -3.01000000E+000 +6.34100000E+003 / PLOG / +9.86900000E-004 +8.33000000E+008 +1.01000000E+000 +2.68000000E+001 / PLOG / +9.86900000E-003 +3.46000000E+026 -4.03000000E+000 +1.08600000E+004 / PLOG / +9.86900000E-003 +4.23000000E+007 +1.40000000E+000 +7.65100000E+002 / PLOG / +9.86900000E-002 +4.27000000E+025 -3.56000000E+000 +1.39800000E+004 / PLOG / +9.86900000E-002 +7.90000000E+005 +1.78000000E+000 +1.08200000E+003 / PLOG / +1.31300000E-001 +2.06000000E+025 -3.45000000E+000 +1.43200000E+004 / PLOG / +1.31300000E-001 +3.45000000E+006 +1.55000000E+000 +1.33000000E+003 / PLOG / +9.86900000E-001 +4.07000000E+025 -3.41000000E+000 +1.83700000E+004 / PLOG / +9.86900000E-001 +1.51000000E+004 +2.20000000E+000 +1.75900000E+003 / PLOG / +9.86900000E+000 +4.47000000E+020 -1.90000000E+000 +2.00400000E+004 / PLOG / +9.86900000E+000 +1.29000000E-003 +4.35000000E+000 +1.62500000E+003 / PLOG / +9.86900000E+001 +7.91000000E+012 +3.20000000E-001 +1.99800000E+004 / PLOG / +9.86900000E+001 +3.10000000E-012 +6.76000000E+000 +6.56400000E+002 / CH3C(OH)CH=CH3COCH2 +4.07000000E+051 -1.16600000E+001 +5.00200000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +3.47000000E+001 +0.00000000E+000 +7.21800000E+003 / PLOG / +9.86900000E-004 +0.00000000E+000 +0.00000000E+000 +0.00000000E+000 / PLOG / +9.86900000E-003 +7.41000000E-039 +1.06100000E+001 -2.48000000E+004 / PLOG / +9.86900000E-003 +0.00000000E+000 +0.00000000E+000 +0.00000000E+000 / PLOG / +9.86900000E-002 +1.53000000E+114 -3.29300000E+001 +6.08500000E+004 / PLOG / +9.86900000E-002 +0.00000000E+000 +0.00000000E+000 +0.00000000E+000 / PLOG / +1.31300000E-001 +7.46000000E-127 +4.08100000E+001 -3.27200000E+004 / PLOG / +1.31300000E-001 +9.90000000E-161 +2.11000000E+001 -1.54900000E+005 / PLOG / +9.86900000E-001 +4.59000000E+067 -1.77600000E+001 +4.77300000E+004 / PLOG / +9.86900000E-001 +1.70000000E+037 -1.60700000E+001 -9.64000000E+002 / PLOG / +9.86900000E+000 +1.54000000E-102 +2.60700000E+001 -5.50400000E+004 / PLOG / +9.86900000E+000 +1.06000000E+047 -1.09100000E+001 +4.20800000E+004 / PLOG / +9.86900000E+001 +4.07000000E+051 -1.16600000E+001 +5.00200000E+004 / PLOG / +9.86900000E+001 +4.93000000E+026 -4.92000000E+000 +3.22500000E+004 / CH3C(OH)CH=CH2CO+CH3 +6.80000000E+031 -5.55000000E+000 +4.46200000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.87000000E-004 +5.73000000E+015 -2.11700000E+000 +2.52176680E+004 / PLOG / +9.87000000E-003 +3.10000000E+024 -4.45000000E+000 +3.04600000E+004 / PLOG / +9.87000000E-003 +4.55000000E+000 -1.00900000E+001 -2.21200000E+004 / PLOG / +9.87000000E-002 +2.19000000E+020 -2.89900000E+000 +3.04920000E+004 / PLOG / +1.31000000E-001 +3.86000000E+019 -2.78000000E+000 +2.98200000E+004 / PLOG / +1.31000000E-001 +3.86000000E+019 -2.78000000E+000 +2.98200000E+004 / PLOG / +9.87000000E-001 +3.88000000E+045 -1.02500000E+001 +4.33400000E+004 / PLOG / +9.87000000E-001 +3.67000000E+021 -3.65000000E+000 +2.98700000E+004 / PLOG / +9.87000000E+000 +1.17000000E+041 -8.56000000E+000 +4.47100000E+004 / PLOG / +9.87000000E+000 +5.81000000E+015 -1.66000000E+000 +2.99400000E+004 / PLOG / +9.87000000E+001 +6.80000000E+031 -5.55000000E+000 +4.46200000E+004 / PLOG / +9.87000000E+001 +2.31000000E+005 +1.67000000E+000 +2.83600000E+004 / SC3H4OH<=>CH2CO+CH3 +1.05000000E+030 -4.78000000E+000 +6.48100000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +1.59000000E+045 -1.03100000E+001 +5.80400000E+004 / PLOG / +9.86900000E-004 +4.37000000E+015 -2.01000000E+000 +4.16000000E+004 / PLOG / +9.86900000E-003 +4.18000000E+040 -8.69000000E+000 +5.80500000E+004 / PLOG / +9.86900000E-003 +4.22000000E+016 -2.03000000E+000 +4.36700000E+004 / PLOG / +9.86900000E-002 +8.86000000E+032 -6.22000000E+000 +5.60400000E+004 / PLOG / +9.86900000E-002 +1.02000000E+017 -1.97000000E+000 +4.54200000E+004 / PLOG / +1.31300000E-001 +3.91000000E+031 -5.80000000E+000 +5.55500000E+004 / PLOG / +1.31300000E-001 +4.20000000E+016 -1.84000000E+000 +4.54600000E+004 / PLOG / +9.86900000E-001 +2.66000000E+031 -5.60000000E+000 +5.73200000E+004 / PLOG / +9.86900000E-001 +2.97000000E+015 -1.48000000E+000 +4.62500000E+004 / PLOG / +9.86900000E+000 +4.36000000E+031 -5.46000000E+000 +6.08700000E+004 / PLOG / +9.86900000E+000 +2.66000000E+010 +9.00000000E-002 +4.60200000E+004 / PLOG / +9.86900000E+001 +1.05000000E+030 -4.78000000E+000 +6.48100000E+004 / PLOG / +9.86900000E+001 +1.65000000E+004 +2.01000000E+000 +4.54300000E+004 / C3H4-P+OH=PC3H4OH-2 +3.05000000E+038 -7.55000000E+000 +1.51600000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +4.45000000E+058 -1.54600000E+001 +1.40000000E+004 / PLOG / +9.86900000E-004 +5.00000000E+038 -9.39000000E+000 +4.92600000E+003 / PLOG / +9.86900000E-003 +1.19000000E+051 -1.26900000E+001 +1.20800000E+004 / PLOG / +9.86900000E-003 +3.16000000E+040 -9.81000000E+000 +5.70400000E+003 / PLOG / +9.86900000E-002 +1.31000000E+050 -1.20200000E+001 +1.32600000E+004 / PLOG / +9.86900000E-002 +9.98000000E+037 -8.76000000E+000 +5.70900000E+003 / PLOG / +1.31300000E-001 +9.00000000E+049 -1.19200000E+001 +1.34200000E+004 / PLOG / +1.31300000E-001 +3.58000000E+037 -8.59000000E+000 +5.67100000E+003 / PLOG / +9.86900000E-001 +5.36000000E+047 -1.09300000E+001 +1.42800000E+004 / PLOG / +9.86900000E-001 +3.15000000E+033 -7.11000000E+000 +5.10100000E+003 / PLOG / +9.86900000E+000 +9.76000000E+043 -9.47000000E+000 +1.50700000E+004 / PLOG / +9.86900000E+000 +1.03000000E+027 -4.84000000E+000 +3.90200000E+003 / PLOG / +9.86900000E+001 +3.05000000E+038 -7.55000000E+000 +1.51600000E+004 / PLOG / +9.86900000E+001 +5.51000000E+020 -2.69000000E+000 +2.61700000E+003 / C3H4-P+OH=CH3C(OH)CH +3.78000000E+034 -6.46000000E+000 +1.47500000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +2.72000000E+056 -1.48400000E+001 +1.39500000E+004 / PLOG / +9.86900000E-004 +1.45000000E+037 -9.01000000E+000 +5.01600000E+003 / PLOG / +9.86900000E-003 +3.08000000E+050 -1.25500000E+001 +1.28600000E+004 / PLOG / +9.86900000E-003 +7.76000000E+038 -9.39000000E+000 +5.85900000E+003 / PLOG / +9.86900000E-002 +9.42000000E+048 -1.17000000E+001 +1.39900000E+004 / PLOG / +9.86900000E-002 +4.15000000E+035 -8.10000000E+000 +5.64600000E+003 / PLOG / +1.31300000E-001 +4.82000000E+048 -1.15600000E+001 +1.41200000E+004 / PLOG / +1.31300000E-001 +1.06000000E+035 -7.88000000E+000 +5.56500000E+003 / PLOG / +9.86900000E-001 +5.38000000E+045 -1.03600000E+001 +1.48100000E+004 / PLOG / +9.86900000E-001 +3.81000000E+029 -5.96000000E+000 +4.62900000E+003 / PLOG / +9.86900000E+000 +5.69000000E+039 -8.25000000E+000 +1.45100000E+004 / PLOG / +9.86900000E+000 +6.09000000E+024 -4.28000000E+000 +3.73400000E+003 / PLOG / +9.86900000E+001 +3.78000000E+034 -6.46000000E+000 +1.47500000E+004 / PLOG / +9.86900000E+001 +9.42000000E+016 -1.62000000E+000 +2.07300000E+003 / C3H4-P+OH=CH2CO+CH3 +1.60000000E+023 -2.80000000E+000 +2.08200000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +2.66000000E+019 -2.65000000E+000 +3.16800000E+003 / PLOG / +9.86900000E-004 +5.97000000E+005 +1.79000000E+000 +3.03000000E+001 / PLOG / +9.86900000E-003 +2.65000000E+023 -3.76000000E+000 +6.00100000E+003 / PLOG / +9.86900000E-003 +1.77000000E+006 +1.67000000E+000 +6.51600000E+002 / PLOG / +9.86900000E-002 +1.07000000E+026 -4.36000000E+000 +9.18600000E+003 / PLOG / +9.86900000E-002 +8.17000000E+006 +1.51000000E+000 +1.90000000E+003 / PLOG / +1.31300000E-001 +1.25000000E+026 -4.35000000E+000 +9.55200000E+003 / PLOG / +1.31300000E-001 +8.40000000E+006 +1.50000000E+000 +2.05500000E+003 / PLOG / +9.86900000E-001 +4.07000000E+026 -4.29000000E+000 +1.25600000E+004 / PLOG / +9.86900000E-001 +4.68000000E+006 +1.60000000E+000 +3.21600000E+003 / PLOG / +9.86900000E+000 +1.62000000E+025 -3.63000000E+000 +1.60000000E+004 / PLOG / +9.86900000E+000 +2.58000000E+004 +2.24000000E+000 +4.38100000E+003 / PLOG / +9.86900000E+001 +1.60000000E+023 -2.80000000E+000 +2.08200000E+004 / PLOG / +9.86900000E+001 +2.47000000E+002 +2.59000000E+000 +5.44700000E+003 / !CH3CHCHO+H2<=>C2H5CHO+H +2.16000000E+005 +2.38000000E+000 +1.89900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: PC3H4OH-1PC3H4OH-2\PC3H4OH-3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ PC3H4OH-1<=>PC3H4OH-2 +2.65000000E+036 -8.86000000E+000 +5.10190000E+004 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ PC3H4OH-1<=>CH3CHCO+H +5.69000000E+052 -1.33800000E+001 +4.50490000E+004 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ PC3H4OH-1+O2<=>CH3CHCO+HO2 +5.26000000E+017 -1.63800000E+000 +8.69000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING CH2CHCHOH+O2<=>C2H3CHO+HO2 +5.26000000E+017 -1.63800000E+000 +8.69000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: PC3H4OH-1PC3H4OH-2\PC3H4OH-3 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C3H3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3<=>C3H2C+H +4.70000000E+020 -1.96000000E+000 +9.03200000E+004 !\Author: SP !\Ref: KLIPPENSTEIN ET AL., J. PHYS. CHEM. A 2015, 119, 7780-7791 !\Comment: WARNING !SP_ PLOG / +1.00000000E-003 +4.40000000E+042 -9.05000000E+000 +9.62800000E+004 / PLOG / +3.00000000E-003 +3.82000000E+041 -8.61000000E+000 +9.64800000E+004 / PLOG / +1.00000000E-002 +9.71000000E+039 -8.03000000E+000 +9.64600000E+004 / PLOG / +3.00000000E-002 +1.33000000E+038 -7.39000000E+000 +9.61500000E+004 / PLOG / +1.00000000E-001 +4.77000000E+035 -6.59000000E+000 +9.54900000E+004 / PLOG / +3.00000000E-001 +1.37000000E+033 -5.79000000E+000 +9.46000000E+004 / PLOG / +1.00000000E+000 +1.33000000E+030 -4.87000000E+000 +9.34100000E+004 / PLOG / +3.00000000E+000 +2.07000000E+027 -4.01000000E+000 +9.22100000E+004 / PLOG / +1.00000000E+001 +2.49000000E+024 -3.13000000E+000 +9.09500000E+004 / PLOG / +3.00000000E+001 +2.15000000E+022 -2.49000000E+000 +9.02900000E+004 / PLOG / +1.00000000E+002 +4.70000000E+020 -1.96000000E+000 +9.03200000E+004 / C3H3<=>C3H2+H +3.38000000E+027 -3.33000000E+000 +1.04500000E+005 !\Author: SP !\Ref: KLIPPENSTEIN ET AL., J. PHYS. CHEM. A 2015, 119, 7780-7791 !\Comment: WARNING !SP_ PLOG / +1.00000000E-003 +2.10000000E+037 -7.68000000E+000 +1.05400000E+005 / PLOG / +3.00000000E-003 +3.94000000E+039 -8.14000000E+000 +1.05700000E+005 / PLOG / +1.00000000E-002 +5.43000000E+041 -8.53000000E+000 +1.06600000E+005 / PLOG / +3.00000000E-002 +6.97000000E+042 -8.65000000E+000 +1.07600000E+005 / PLOG / +1.00000000E-001 +1.19000000E+043 -8.52000000E+000 +1.08400000E+005 / PLOG / +3.00000000E-001 +2.69000000E+042 -8.18000000E+000 +1.08900000E+005 / PLOG / +1.00000000E+000 +6.46000000E+040 -7.55000000E+000 +1.08900000E+005 / PLOG / +3.00000000E+000 +3.49000000E+038 -6.78000000E+000 +1.08500000E+005 / PLOG / +1.00000000E+001 +1.70000000E+035 -5.71000000E+000 +1.07600000E+005 / PLOG / +3.00000000E+001 +4.43000000E+031 -4.59000000E+000 +1.06200000E+005 / PLOG / +1.00000000E+002 +3.38000000E+027 -3.33000000E+000 +1.04500000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3+O<=>CH2O+C2H +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H3+O<=>C2HCHO+H +1.40000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: KUKKADAPU1@LLNL.GOV, BASED ON RECOMMENDATION FROM SLAGLE ET AL., PROCI 23(1991), 115-121 !\Comment: WARNING C3H3+HCO<=>C3H4-A+CO +2.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C3H3+HCO<=>C3H4-P+CO +2.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C2H5+C2H<=>C3H3+CH3 +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W.; HAMPSON, R.F., J. PHYS. CHEM. REF. DATA 15, 1087(1986) !\Comment: WARNING C3H3+O2<=>CH2CO+HCO +1.70000000E+005 +1.70000000E+000 +1.50000000E+003 !\Author: SP !\Ref: DAVID K. HAHN,FARADAY DISCUSS., 2002, 119, 79-100 !\Comment: WARNING C3H3+CH<=>C4H3-N+H +7.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: JAM !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3+HO2<=>C3H3O+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+HO2 !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C3H3+HO2<=>C2HCHO+H2O +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+HO2 !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+000 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +6.35000000E+001 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +6.05000000E+005 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +3.10000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 / C3H3O=>C2HCHO+H +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 !\Author: SP !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325 3346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +3.00000000E+015 -2.31000000E+000 +1.46679000E+004 / PLOG / +1.00000000E-002 +1.50000000E+022 -3.96000000E+000 +1.82830000E+004 / PLOG / +1.00000000E-001 +1.95000000E+023 -3.99000000E+000 +1.91433000E+004 / PLOG / +1.00000000E+000 +1.15000000E+025 -4.24000000E+000 +2.03112000E+004 / PLOG / +1.00000000E+001 +1.76000000E+028 -4.89000000E+000 +2.27652000E+004 / PLOG / +1.00000000E+002 +1.41000000E+027 -4.28000000E+000 +2.37706000E+004 / PLOG / +1.00000000E+003 +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 / C2HCHO<=>C2H2+CO +2.51000000E+014 +0.00000000E+000 +6.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H+HCO<=>C2HCHO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2HCHO+OH=>H2O+CO+C2H +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: SP !\Ref: LLNL !\Comment: WARNING C2HCHO+O=>OH+CO+C2H +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: SP !\Ref: LLNL !\Comment: WARNING C2HCHO+HO2=>H2O2+CO+C2H +9.40000000E+003 +2.70000000E+000 +1.15200000E+004 !\Author: SP !\Ref: LLNL !\Comment: WARNING C2HCHO+O2=>HO2+CO+C2H +3.01000000E+013 +0.00000000E+000 +3.91500000E+004 !\Author: SP !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+H<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3+H<=>C3H2+H2 +2.14000000E+005 +2.52000000E+000 +7.45300000E+003 !\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2692. !\Comment: WARNING C3H3+H<=>C3H2(S)+H2 +3.31100000E+013 +1.95000000E-001 +1.75790000E+004 !\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2 !\Comment: WARNING PLOG / +3.95000000E-002 +2.95100000E+009 +1.28000000E+000 +1.34740000E+004 / PLOG / +1.00000000E+000 +1.09700000E+010 +1.13000000E+000 +1.39290000E+004 / PLOG / +1.00000000E+001 +3.31100000E+013 +1.95000000E-001 +1.75790000E+004 / C3H3+H<=>H2CCC(S)+H2 +1.00000000E+018 -1.23000000E+000 +1.51110000E+004 !\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2 !\Comment: WARNING PLOG / +3.95000000E-002 +2.69200000E+009 +1.05000000E+000 +5.37100000E+003 / PLOG / +1.00000000E+000 +2.88400000E+013 -3.00000000E-002 +9.44800000E+003 / PLOG / +1.00000000E+001 +1.00000000E+018 -1.23000000E+000 +1.51110000E+004 / C3H3+H<=>C3H2C+H2 +7.24400000E+009 +6.06000000E-001 +1.83560000E+004 !\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2 !\Comment: WARNING PLOG / +3.95000000E-002 +1.07200000E+007 +1.37000000E+000 +1.55570000E+004 / PLOG / +1.00000000E+000 +1.34900000E+007 +1.34000000E+000 +1.55600000E+004 / PLOG / +1.00000000E+001 +7.24400000E+009 +6.06000000E-001 +1.83560000E+004 / C3H2C+O2<=>C2H2+CO2 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3+OH<=>C2H3+HCO +2.29000000E+036 -6.25000000E+000 +2.41000000E+004 !\Author: SP !\Ref: VANUZZO, BALUCANI, LEONORI, STRANGES, FALCINELLI, BERGEAT, CASAVECCHIA, GIMONDI, CAVALLOTTI, J. PHYS. CHEM. LETT. 2016, 7, 1010-1015 !\Comment: WARNING PLOG / +1.00000000E-001 +1.07088000E+019 -1.65000000E+000 +4.47000000E+003 / PLOG / +1.00000000E+000 +1.09582000E+019 -1.65000000E+000 +4.62800000E+003 / PLOG / +1.00000000E+001 +4.56815000E+025 -3.41000000E+000 +1.20900000E+004 / PLOG / +3.00000000E+001 +2.29000000E+036 -6.25000000E+000 +2.41000000E+004 / C3H3+OH=>H2+C2H2+CO +5.49000000E+018 -1.80000000E+000 +2.75700000E+003 !\Author: SP !\Ref: VANUZZO, BALUCANI, LEONORI, STRANGES, FALCINELLI, BERGEAT, CASAVECCHIA, GIMONDI, CAVALLOTTI, J. PHYS. CHEM. LETT. 2016, 7, 1010-1015 !\Comment: WARNING PLOG / +1.00000000E-001 +9.77000000E+017 -1.60000000E+000 +1.85000000E+003 / PLOG / +1.00000000E+000 +1.51000000E+020 -2.20000000E+000 +3.99200000E+003 / PLOG / +1.00000000E+001 +1.78000000E+029 -4.61000000E+000 +1.39310000E+004 / PLOG / +3.00000000E+001 +5.49000000E+018 -1.80000000E+000 +2.75700000E+003 / C3H3+OH<=>C2H4+CO +1.77722000E+035 -6.86000000E+000 +6.22500000E+003 !\Author: SP !\Ref: VANUZZO, BALUCANI, LEONORI, STRANGES, FALCINELLI, BERGEAT, CASAVECCHIA, GIMONDI, CAVALLOTTI, J. PHYS. CHEM. LETT. 2016, 7, 1010-1015 !\Comment: WARNING PLOG / +1.00000000E-001 +1.25817000E+023 -3.46000000E+000 +3.95000000E+002 / PLOG / +1.00000000E+000 +3.30934000E+029 -5.24000000E+000 +5.05100000E+003 / PLOG / +1.00000000E+001 +3.79963000E+013 -1.01000000E+000 -1.41600000E+004 / PLOG / +3.00000000E+001 +1.77722000E+035 -6.86000000E+000 +6.22500000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ C3H3+C3H3=C6H6 +1.95000000E+050 -1.10000000E+001 +2.03000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +6.50000000E+068 -1.67000000E+001 +2.79000000E+004 / PLOG / +3.95000000E-002 +3.52000000E+039 -8.82000000E+000 +7.05000000E+003 / PLOG / +1.00000000E+000 +1.58000000E+055 -1.26000000E+001 +2.23000000E+004 / PLOG / +1.00000000E+001 +1.95000000E+050 -1.10000000E+001 +2.03000000E+004 / C3H3+C3H3=C6H5+H +1.84000000E+026 -3.88000000E+000 +2.90000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +7.90000000E+053 -1.19000000E+001 +2.90000000E+004 / PLOG / +3.95000000E-002 +6.90000000E+033 -6.72000000E+000 +1.38000000E+004 / PLOG / +1.00000000E+000 +8.50000000E+047 -9.98000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+001 +1.84000000E+026 -3.88000000E+000 +2.90000000E+004 / C3H3+C3H3=FULVENE +2.81000000E+060 -1.39000000E+001 +2.71000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +1.17000000E+069 -1.70000000E+001 +2.59000000E+004 / PLOG / +3.95000000E-002 +8.60000000E+043 -1.03000000E+001 +7.99000000E+003 / PLOG / +1.00000000E+000 +2.75000000E+062 -1.47000000E+001 +2.56000000E+004 / PLOG / +1.00000000E+000 +1.50000000E+035 -7.37000000E+000 +5.96000000E+003 / PLOG / +1.00000000E+001 +2.81000000E+060 -1.39000000E+001 +2.71000000E+004 / PLOG / +1.00000000E+001 +3.98000000E+029 -5.50000000E+000 +4.67000000E+003 / C3H3+C3H5-A=>FULVENE+H+H +4.44000000E+023 -3.36000000E+000 +1.82000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.32000000E-002 +1.14000000E+045 -9.66000000E+000 +1.97000000E+004 / PLOG / +3.95000000E-002 +2.29000000E+043 -9.12000000E+000 +2.05000000E+004 / PLOG / +1.00000000E+000 +1.89000000E+038 -7.53000000E+000 +2.39000000E+004 / PLOG / +1.00000000E+001 +4.44000000E+023 -3.36000000E+000 +1.82000000E+004 / C3H3+C3H3=C4H5-2C2H +5.30000000E+060 -1.40000000E+001 +2.81000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +4.16000000E+071 -1.76000000E+001 +2.93000000E+004 / PLOG / +3.95000000E-002 +4.36000000E+040 -9.17000000E+000 +7.57000000E+003 / PLOG / +1.00000000E+000 +3.16000000E+059 -1.38000000E+001 +2.50000000E+004 / PLOG / +1.00000000E+000 +1.28000000E+032 -6.35000000E+000 +5.43000000E+003 / PLOG / +1.00000000E+001 +5.30000000E+060 -1.40000000E+001 +2.81000000E+004 / PLOG / +1.00000000E+001 +1.60000000E+028 -5.04000000E+000 +4.52000000E+003 / C4H5-2C2H=FULVENE +4.90000000E+026 -4.14000000E+000 +6.54000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +5.75000000E+076 -1.87000000E+001 +9.55000000E+004 / PLOG / +1.00000000E+000 +2.34000000E+056 -1.26000000E+001 +8.64000000E+004 / PLOG / +1.00000000E+001 +4.90000000E+026 -4.14000000E+000 +6.54000000E+004 / C3H3+C3H5-A=CHCCH2CH2CHCH2 +4.00000000E+012 -2.00000000E-002 -1.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-002 +2.11000000E+068 -1.67000000E+001 +2.58000000E+004 / PLOG / +1.30000000E-002 +3.95000000E+032 -6.69000000E+000 +3.85000000E+003 / PLOG / +3.90000000E-002 +4.66000000E+065 -1.58000000E+001 +2.60000000E+004 / PLOG / +3.90000000E-002 +3.53000000E+030 -5.98000000E+000 +3.46000000E+003 / PLOG / +1.00000000E+000 +1.60000000E+025 -4.15000000E+000 +2.36000000E+003 / PLOG / +1.00000000E+000 +3.27000000E+055 -1.24000000E+001 +2.49000000E+004 / PLOG / +1.00000000E+001 +4.00000000E+012 -2.00000000E-002 -1.20000000E+003 / PLOG / +1.00000000E+002 +4.00000000E+012 -2.00000000E-002 -1.20000000E+003 / C3H3+C3H5-A=CH2CCHCH2CHCH2 +4.50000000E+012 -1.00000000E-002 -1.65000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-002 +1.96000000E+065 -1.59000000E+001 +2.27000000E+004 / PLOG / +1.30000000E-002 +1.46000000E+035 -7.48000000E+000 +4.28000000E+003 / PLOG / +3.90000000E-002 +1.42000000E+064 -1.54000000E+001 +2.35000000E+004 / PLOG / +3.90000000E-002 +8.55000000E+032 -6.69000000E+000 +3.88000000E+003 / PLOG / +1.00000000E+000 +2.30000000E+027 -4.78000000E+000 +2.76000000E+003 / PLOG / +1.00000000E+000 +3.63000000E+056 -1.28000000E+001 +2.38000000E+004 / PLOG / +1.00000000E+001 +4.50000000E+012 -1.00000000E-002 -1.65000000E+003 / PLOG / +1.00000000E+002 +4.50000000E+012 -1.00000000E-002 -1.65000000E+003 / CHCCH2CH2CHCH2=CH2CCHCH2CHCH2 +4.68000000E+016 -1.70000000E+000 +3.77000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.32000000E-002 +1.60000000E+043 -9.68000000E+000 +4.98000000E+004 / PLOG / +3.95000000E-002 +3.04000000E+040 -8.82000000E+000 +4.91000000E+004 / PLOG / +1.00000000E+000 +1.25000000E+032 -6.24000000E+000 +4.58000000E+004 / PLOG / +1.00000000E+001 +4.22000000E+024 -4.02000000E+000 +4.21000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+016 -1.70000000E+000 +3.77000000E+004 / CH2CCHCH2CHCH2=>FULVENE+H+H +5.30000000E+021 -3.01000000E+000 +4.90000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.32000000E-002 +3.41000000E+037 -8.05000000E+000 +5.10000000E+004 / PLOG / +3.95000000E-002 +3.19000000E+036 -7.68000000E+000 +5.13000000E+004 / PLOG / +1.00000000E+000 +3.20000000E+032 -6.31000000E+000 +5.16000000E+004 / PLOG / +1.00000000E+001 +2.20000000E+006 -4.45000000E+000 +4.94000000E+004 / PLOG / +1.00000000E+002 +5.30000000E+021 -3.01000000E+000 +4.90000000E+004 / CHCCH2CH2CHCH2=>FULVENE+H+H +3.13000000E+022 -3.51000000E+000 +6.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.32000000E-002 +3.72000000E+075 -1.97000000E+001 +8.35000000E+004 / PLOG / +3.95000000E-002 +5.22000000E+084 -2.12000000E+001 +9.32000000E+004 / PLOG / +1.00000000E+000 +4.34000000E+083 -2.06000000E+001 +1.02000000E+005 / PLOG / +1.00000000E+001 +9.08000000E+070 -1.69000000E+001 +9.99000000E+004 / PLOG / +1.00000000E+002 +3.13000000E+022 -3.51000000E+000 +6.50000000E+004 / C4H5-2C2H=C6H6 +2.82000000E+051 -1.06800000E+001 +1.06950000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +6.76000000E+098 -2.45800000E+001 +1.22310000E+005 / PLOG / +1.00000000E+000 +1.62000000E+053 -1.13400000E+001 +1.00210000E+005 / PLOG / +1.00000000E+001 +2.82000000E+051 -1.06800000E+001 +1.06950000E+005 / C4H5-2C2H=C6H5+H +3.09000000E+043 -7.92800000E+000 +1.18650000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +2.69000000E+084 -2.01400000E+001 +1.21900000E+005 / PLOG / +1.00000000E+000 +4.17000000E+077 -1.76800000E+001 +1.33520000E+005 / PLOG / +1.00000000E+001 +3.09000000E+043 -7.92800000E+000 +1.18650000E+005 / !C3H3+C3H4-A<=>C6H6+H +1.40000000E+012 +0.00000000E+000 +9.99040000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C3H3+C3H4-A=>FULVENE+H +4.74000000E+011 +2.65000000E-001 +1.35970000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +3.02000000E+006 +4.19000000E-001 +2.50000000E+003 / PLOG / +1.00000000E-002 +5.18000000E+018 -2.74500000E+000 +1.05470000E+004 / PLOG / +1.00000000E-001 +5.00000000E+022 -3.50000000E+000 +1.51630000E+004 / PLOG / +1.00000000E+000 +1.64000000E+021 -2.72700000E+000 +1.69390000E+004 / PLOG / +1.00000000E+001 +7.50000000E+016 -1.25600000E+000 +1.63620000E+004 / PLOG / +1.00000000E+002 +4.74000000E+011 +2.65000000E-001 +1.35970000E+004 / C3H3+C3H4-P=>H+FULVENE 1.00E+00 0 0 !!!!KUKKADAPU1@LLNL.GOV FROM WANG ET AL., CNF,176(2017), 23-37 PLOG / 1.00E-03 2.48E+31 -6.053 19361 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 19% @2006K PLOG / 1.00E-03 1.46E+30 -5.74 20758 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 18% @2006K PLOG / 1.00E-03 4.79E+33 -6.656 22236 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 4%, MAX = 18% @2006K PLOG / 1.00E-02 1.16E+35 -7.125 21430 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 29% @2006K PLOG / 1.00E-02 1.44E+33 -6.627 22316 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 29% @2006K PLOG / 1.00E-02 5.08E+35 -7.261 23244 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 26% @2006K PLOG / 1.00E-01 2.04E+41 -8.813 27260 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 6%, MAX = 31% @2006K PLOG / 1.00E-01 5.78E+39 -8.426 28146 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 33% @2006K PLOG / 1.00E-01 4.74E+43 -9.452 29925 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 35% @2006K PLOG / 1.00E+00 7.44E+46 -10.229 34917 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 3%, MAX = 18% @2006K PLOG / 1.00E+00 1.23E+46 -10.068 36047 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 4%, MAX = 23% @2006K PLOG / 1.00E+00 1.22E+52 -11.686 39215 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 5%, MAX = 29% @2006K PLOG / 1.00E+01 1.05E+49 -10.643 42746 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 6%, MAX = 24% @550K PLOG / 1.00E+01 5.47E+48 -10.622 44077 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 18% @550K PLOG / 1.00E+01 1.02E+56 -12.592 48363 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 5%, MAX = 21% @550K PLOG / 1.00E+02 5.98E+45 -9.545 49505 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 18%, MEAN = 20%, MAX = 83% @550K PLOG / 1.00E+02 2.07E+45 -9.458 50839 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 17%, MEAN = 18%, MAX = 74% @550K PLOG / 1.00E+02 1.80E+52 -11.31 55571 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 18%, MEAN = 20%, MAX = 97% @550K !=========================================================================================================== !\ENDSUBSPECIES: C3H3 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C3H2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H2(S)+M<=>C3H2+M +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H2(S)+H<=>H2CCC(S)+H +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H2CCC(S)+O2<=>CO2+C2H2 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H2+O=>CO+H+C2H +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: KUKKADAPU1@LLNL.GOV,FROM ANL MODEL !\Comment: WARNING C3H2+OH=>C2H2+HCO +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: SP !\Ref: FROM ANL MODEL... !\Comment: WARNING C3H2+OH=>C2H2+H+CO +1.84400000E+023 -2.60000000E+000 +1.57693000E+004 !\Author: SP !\Ref: FROM ANL MODEL... !\Comment: WARNING PLOG / +3.95000000E-002 +5.81500000E+021 -2.20000000E+000 +1.34332000E+004 / PLOG / +1.00000000E+000 +3.53400000E+022 -2.40000000E+000 +1.46827000E+004 / PLOG / +1.00000000E+001 +1.84400000E+023 -2.60000000E+000 +1.57693000E+004 / C3H2+O2=CO2+C2H2 +1.15000000E+006 +2.24500000E+000 +3.67600000E+002 !\Author: SP !\Ref: FROM ANL MODEL... ! !KUKKADAPU1.LLNL.GOV !\Comment: WARNING C3H2+O2=>CO2+C2H+H +1.15000000E+006 +2.24500000E+000 +3.67600000E+002 !\Author: SP !\Ref: FROM ANL MODEL... ! !KUKKADAPU1.LLNL.GOV !\Comment: WARNING C3H2+O2=>HCCO+CO+H +2.50000000E+005 +2.24500000E+000 +3.67600000E+002 !\Author: SP !\Ref: FROM ANL MODEL... ! !KUKKADAPU1.LLNL.GOV !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C3H2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH3CHCO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ CH3CHCO+OH<=>C2H5+CO2 +1.73000000E+012 +0.00000000E+000 -1.01000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3CHCO+OH<=>SC2H4OH+CO +2.00000000E+012 +0.00000000E+000 -1.01000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONH !___________________________________________________________________________________________________________ CH3CHCO+H<=>C2H5+CO +4.40000000E+012 +0.00000000E+000 +1.45900000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ CH3CHCO+O<=>CH3CHO+CO +3.20000000E+012 +0.00000000E+000 -4.37000000E+002 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH3CHCO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C3H4-AC3H4-P !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC3H7OH !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ NC3H7OH(+M)<=>C3H6+H2O(+M) +3.52000000E+013 +0.00000000E+000 +6.72600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.98800000E+081 -1.85900000E+001 +7.81900000E+004 / TROE / +1.30000000E-001 +1.00000000E+000 +8.93800000E+009 +9.33000000E+009 / NC3H7OH(+M)<=>CH3+PC2H4OH(+M) +8.80600000E+023 -2.11900000E+000 +8.98200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +2.20400000E+064 -1.33900000E+001 +9.53300000E+004 / TROE / +3.07000000E-001 +1.10980000E+003 +9.33000000E+009 +9.33000000E+009 / NC3H7OH(+M)<=>C2H5+CH2OH(+M) +1.73000000E+026 -2.72000000E+000 +8.62000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.68000000E+089 -2.03600000E+001 +9.94000000E+004 / TROE / +5.58450000E-003 +3.58000000E+002 +4.93000000E+007 +2.48000000E+003 / NC3H7OH(+M)<=>NC3H7+OH(+M) +5.25700000E+020 -1.33900000E+000 +9.46300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +8.92000000E+057 -1.17800000E+001 +9.94100000E+004 / TROE / +3.55000000E-001 +9.41950000E+002 +9.92000000E+009 +9.92000000E+009 / NC3H7OH<=>C3H6OH1-3+H +1.83700000E+017 -3.56000000E-001 +1.01200000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH<=>C3H6OH1-2+H +3.52000000E+018 -7.28000000E-001 +1.00400000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH<=>C3H6OH1-1+H +1.77800000E+016 -1.73000000E-001 +9.53100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH<=>NC3H7O+H +7.02900000E+014 +7.40000000E-002 +1.04900000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH_R_ABSTRACTION !___________________________________________________________________________________________________________ NC3H7OH+O2<=>C3H6OH1-1+HO2 +2.00000000E+013 +0.00000000E+000 +4.94600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+H<=>C3H6OH1-1+H2 +1.79000000E+005 +2.53000000E+000 +3.42000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+OH<=>C3H6OH1-1+H2O +5.56000000E+010 +5.00000000E-001 -3.80000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+O<=>C3H6OH1-1+OH +1.45000000E+005 +2.47000000E+000 +8.76000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HO2<=>C3H6OH1-1+H2O2 +6.00000000E+012 +0.00000000E+000 +1.60000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O2<=>C3H6OH1-1+CH3O2H +6.00000000E+012 +0.00000000E+000 +1.60000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3<=>C3H6OH1-1+CH4 +1.99300000E+001 +3.37000000E+000 +7.63400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+C2H5<=>C3H6OH1-1+C2H6 +2.00000000E+011 +0.00000000E+000 +1.10000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HCO<=>C3H6OH1-1+CH2O +1.00000000E+007 +1.90000000E+000 +1.70000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH2OH<=>C3H6OH1-1+CH3OH +6.00000000E+001 +2.95000000E+000 +1.20000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O<=>C3H6OH1-1+CH3OH +1.50000000E+011 +0.00000000E+000 +4.50000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+O2<=>C3H6OH1-2+HO2 +2.44000000E+012 +2.20000000E-001 +4.97600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+H<=>C3H6OH1-2+H2 +1.11300000E+005 +2.40000000E+000 +2.01000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+OH<=>C3H6OH1-2+H2O +5.58800000E+007 +1.61000000E+000 +1.17600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+O<=>C3H6OH1-2+OH +1.44000000E+005 +2.61000000E+000 +3.02900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HO2<=>C3H6OH1-2+H2O2 +2.30000000E-003 +3.37000000E+000 +4.66000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O2<=>C3H6OH1-2+CH3O2H +1.56000000E+003 +2.81000000E+000 +1.42800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3<=>C3H6OH1-2+CH4 +8.02000000E+000 +3.23000000E+000 +6.46100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+C2H5<=>C3H6OH1-2+C2H6 +7.66000000E+000 +3.11000000E+000 +1.22100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HCO<=>C3H6OH1-2+CH2O +5.16000000E+005 +2.25000000E+000 +1.67600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH2OH<=>C3H6OH1-2+CH3OH +1.53000000E+001 +3.11000000E+000 +1.22100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O<=>C3H6OH1-2+CH3OH +3.02000000E+000 +1.80000000E-001 +4.70300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+H<=>C3H6OH1-3+H2 +6.66000000E+005 +2.54000000E+000 +6.75600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+OH<=>C3H6OH1-3+H2O +5.28000000E+009 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+O<=>C3H6OH1-3+OH +9.81000000E+005 +2.43000000E+000 +4.75000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HO2<=>C3H6OH1-3+H2O2 +2.38000000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O2<=>C3H6OH1-3+CH3O2H +2.38000000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3<=>C3H6OH1-3+CH4 +4.53000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+C2H5<=>C3H6OH1-3+C2H6 +4.62000000E-001 +3.65000000E+000 +9.14200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HCO<=>C3H6OH1-3+CH2O +1.02000000E+005 +2.50000000E+000 +1.84400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH2OH<=>C3H6OH1-3+CH3OH +1.01000000E+002 +2.95000000E+000 +1.39700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O<=>C3H6OH1-3+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+O2<=>NC3H7O+HO2 +1.00000000E+013 +0.00000000E+000 +4.82000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+H<=>NC3H7O+H2 +5.36000000E+004 +2.53000000E+000 +4.40500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+OH<=>NC3H7O+H2O +1.50000000E+010 +8.00000000E-001 +2.53400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+O<=>NC3H7O+OH +1.58000000E+007 +2.00000000E+000 +4.44800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HO2<=>NC3H7O+H2O2 +2.50000000E+012 +0.00000000E+000 +2.40000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O2<=>NC3H7O+CH3O2H +2.50000000E+012 +0.00000000E+000 +2.40000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3<=>NC3H7O+CH4 +2.04000000E+000 +3.57000000E+000 +7.72100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+C2H5<=>NC3H7O+C2H6 +1.00000000E+011 +0.00000000E+000 +9.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+HCO<=>NC3H7O+CH2O +3.40000000E+004 +2.50000000E+000 +1.35000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH2OH<=>NC3H7O+CH3OH +1.20000000E+002 +2.76000000E+000 +1.08000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7OH+CH3O<=>NC3H7O+CH3OH +2.30000000E+010 +0.00000000E+000 +2.90000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ NC3H7O<=>C3H6OH1-3 +9.00000000E-005 +4.59000000E+000 +1.14000000E+004 !\Author: SP !\Ref: DAMES, GREEN, INT J CHEM KIN 48.9(2016) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C3H6OH1-3<=>C2H4+CH2OH +2.61000000E+037 -7.15000000E+000 +4.82000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +5.96000000E+022 -4.59000000E+000 +3.02000000E+004 / PLOG / +1.00000000E-001 +1.63000000E+032 -6.80000000E+000 +3.71000000E+004 / PLOG / +1.00000000E+000 +9.29000000E+038 -8.33000000E+000 +4.33000000E+004 / PLOG / +1.00000000E+001 +9.08000000E+042 -9.08000000E+000 +4.86000000E+004 / PLOG / +1.00000000E+002 +2.61000000E+037 -7.15000000E+000 +4.82000000E+004 / C3H6OH1-3<=>C3H5OH+H +6.51000000E+035 -6.61000000E+000 +4.54000000E+004 !\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +2.37000000E+031 -6.82000000E+000 +3.38000000E+004 / PLOG / +1.00000000E-001 +1.76000000E+038 -8.33000000E+000 +3.95000000E+004 / PLOG / +1.00000000E+000 +9.92000000E+041 -9.05000000E+000 +4.38000000E+004 / PLOG / +1.00000000E+001 +6.47000000E+041 -8.64000000E+000 +4.63000000E+004 / PLOG / +1.00000000E+002 +6.51000000E+035 -6.61000000E+000 +4.54000000E+004 / C3H6OH1-3<=>C2H5+CH2O +2.90000000E+036 -6.88000000E+000 +4.71000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +5.96000000E+023 -4.84000000E+000 +3.00000000E+004 / PLOG / +1.00000000E-001 +2.88000000E+032 -6.84000000E+000 +3.67000000E+004 / PLOG / +1.00000000E+000 +7.10000000E+041 -9.13000000E+000 +4.48000000E+004 / PLOG / +1.00000000E+001 +1.63000000E+042 -8.86000000E+000 +4.77000000E+004 / PLOG / +1.00000000E+002 +2.90000000E+036 -6.88000000E+000 +4.71000000E+004 / C3H6OH1-3<=>C3H6+OH +6.57000000E+038 -7.85000000E+000 +4.86000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +5.39000000E+022 -4.80000000E+000 +2.87000000E+004 / PLOG / +1.00000000E-001 +1.81000000E+031 -6.76000000E+000 +3.58000000E+004 / PLOG / +1.00000000E+000 +3.16000000E+037 -8.17000000E+000 +4.19000000E+004 / PLOG / +1.00000000E+001 +8.30000000E+040 -8.78000000E+000 +4.68000000E+004 / PLOG / +1.00000000E+002 +6.57000000E+038 -7.85000000E+000 +4.86000000E+004 / C3H6OH1-3<=>IC3H5OH+H +6.51000000E+035 -6.61000000E+000 +4.54000000E+004 !\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +2.37000000E+031 -6.82000000E+000 +3.38000000E+004 / PLOG / +1.00000000E-001 +1.76000000E+038 -8.33000000E+000 +3.95000000E+004 / PLOG / +1.00000000E+000 +9.92000000E+041 -9.05000000E+000 +4.38000000E+004 / PLOG / +1.00000000E+001 +6.47000000E+041 -8.64000000E+000 +4.63000000E+004 / PLOG / +1.00000000E+002 +6.51000000E+035 -6.61000000E+000 +4.54000000E+004 / C3H6OH1-2<=>H+C3H5OH +1.78000000E+037 -6.92000000E+000 +5.02000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +2.44000000E-015 +5.91000000E+000 +1.41000000E+004 / PLOG / +1.00000000E-001 +3.95000000E+009 -4.70000000E-001 +2.59000000E+004 / PLOG / +1.00000000E+000 +1.36000000E+028 -5.24000000E+000 +3.83000000E+004 / PLOG / +1.00000000E+001 +2.57000000E+037 -7.39000000E+000 +4.67000000E+004 / PLOG / +1.00000000E+002 +1.78000000E+037 -6.92000000E+000 +5.02000000E+004 / C3H6OH1-3<=>C3H6OH1-2 +4.54000000E+034 -6.18000000E+000 +4.25000000E+004 !\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +1.00000000E-004 +1.00000000E+000 +1.00000000E+004 / PLOG / +1.00000000E-001 +1.01000000E+039 -8.34000000E+000 +3.82000000E+004 / PLOG / +1.00000000E+000 +5.67000000E+041 -8.80000000E+000 +4.19000000E+004 / PLOG / +1.00000000E+001 +5.96000000E+040 -8.21000000E+000 +4.37000000E+004 / PLOG / +1.00000000E+002 +4.54000000E+034 -6.18000000E+000 +4.25000000E+004 / C3H6OH1-2<=>H+SC3H5OH +6.43000000E+030 -5.32000000E+000 +4.31000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +1.95000000E-001 +1.90000000E+000 +1.70000000E+004 / PLOG / +5.26000000E-003 +4.17000000E-002 +2.07000000E+000 +1.68000000E+004 / PLOG / +1.00000000E-001 +1.65000000E+018 -2.96000000E+000 +2.80000000E+004 / PLOG / +1.00000000E-001 +7.84000000E+017 -2.89000000E+000 +2.80000000E+004 / PLOG / +1.00000000E+000 +1.79000000E+032 -6.51000000E+000 +3.84000000E+004 / PLOG / +1.00000000E+000 +1.33000000E+032 -6.49000000E+000 +3.85000000E+004 / PLOG / +1.00000000E+001 +4.40000000E+035 -7.05000000E+000 +4.31000000E+004 / PLOG / +1.00000000E+001 +4.52000000E+035 -7.06000000E+000 +4.33000000E+004 / PLOG / +1.00000000E+002 +6.43000000E+030 -5.32000000E+000 +4.31000000E+004 / PLOG / +1.00000000E+002 +7.38000000E+030 -5.34000000E+000 +4.33000000E+004 / C3H6OH1-1<=>C2H3OH+CH3 +4.54000000E+034 -6.18000000E+000 +4.25000000E+004 !\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +1.00000000E-001 +1.01000000E+039 -8.34000000E+000 +3.82000000E+004 / PLOG / +1.00000000E+000 +5.67000000E+041 -8.80000000E+000 +4.19000000E+004 / PLOG / +1.00000000E+001 +5.96000000E+040 -8.21000000E+000 +4.37000000E+004 / PLOG / +1.00000000E+002 +4.54000000E+034 -6.18000000E+000 +4.25000000E+004 / C3H6OH1-1<=>C2H5CHO+H +6.51000000E+035 -6.61000000E+000 +4.54000000E+004 !\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +2.37000000E+031 -6.82000000E+000 +3.38000000E+004 / PLOG / +1.00000000E-001 +1.76000000E+038 -8.33000000E+000 +3.95000000E+004 / PLOG / +1.00000000E+000 +9.92000000E+041 -9.05000000E+000 +4.38000000E+004 / PLOG / +1.00000000E+001 +6.47000000E+041 -8.64000000E+000 +4.63000000E+004 / PLOG / +1.00000000E+002 +6.51000000E+035 -6.61000000E+000 +4.54000000E+004 / C3H6OH1-1<=>C2H5+CH2O +6.57000000E+038 -7.85000000E+000 +4.86000000E+004 !\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +5.39000000E+022 -4.80000000E+000 +2.87000000E+004 / PLOG / +1.00000000E-001 +1.81000000E+031 -6.76000000E+000 +3.58000000E+004 / PLOG / +1.00000000E+000 +3.16000000E+037 -8.17000000E+000 +4.19000000E+004 / PLOG / +1.00000000E+001 +8.30000000E+040 -8.78000000E+000 +4.68000000E+004 / PLOG / +1.00000000E+002 +6.57000000E+038 -7.85000000E+000 +4.86000000E+004 / NC3H7O<=>C2H5CHO+H +2.93000000E+035 -7.31000000E+000 +2.64000000E+004 !\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +1.00000000E-004 +1.00000000E+000 +1.00000000E+004 / PLOG / +1.00000000E-001 +3.14000000E+005 +3.20000000E-001 +1.39000000E+004 / PLOG / +1.00000000E+000 +1.72000000E+019 -3.41000000E+000 +1.80000000E+004 / PLOG / +1.00000000E+001 +1.44000000E+029 -5.92000000E+000 +2.22000000E+004 / PLOG / +1.00000000E+002 +2.93000000E+035 -7.31000000E+000 +2.64000000E+004 / NC3H7O<=>C2H5+CH2O +9.11000000E+023 -3.44000000E+000 +1.77000000E+004 !\Author: SP !\Ref: !ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +1.22000000E+032 -7.45000000E+000 +1.70000000E+004 / PLOG / +1.00000000E-001 +1.19000000E+035 -7.95000000E+000 +1.84000000E+004 / PLOG / +1.00000000E+000 +2.46000000E+035 -7.69000000E+000 +1.92000000E+004 / PLOG / +1.00000000E+001 +5.18000000E+031 -6.18000000E+000 +1.91000000E+004 / PLOG / +1.00000000E+002 +9.11000000E+023 -3.44000000E+000 +1.77000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ O2+C3H6OH1-1<=>HO2+C2H5CHO +3.78000000E+020 -2.42900000E+000 +3.09000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +5.26000000E+017 -1.63700000E+000 +8.38000000E+002 / PLOG / +1.00000000E-002 +5.26000000E+017 -1.63700000E+000 +8.38000000E+002 / PLOG / +1.00000000E-001 +5.26000000E+017 -1.63700000E+000 +8.38000000E+002 / PLOG / +1.00000000E+000 +5.28000000E+017 -1.63800000E+000 +8.39000000E+002 / PLOG / +1.00000000E+001 +1.54000000E+018 -1.77100000E+000 +1.12000000E+003 / PLOG / +1.00000000E+002 +3.78000000E+020 -2.42900000E+000 +3.09000000E+003 / !C3H6OH1-2+O2<=>C2H5CHO+HO2 +1.50000000E+012 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: RATE BY MATUSHI IS HIGHER O2+C3H6OH1-3=>HO2+C3H5OH +1.50000000E+012 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING O2+NC3H7O<=>HO2+C2H5CHO +1.75000000E+011 +0.00000000E+000 +1.74657300E+003 !\Author: SP !\Ref: ZABARNICK, S.; HEICKLEN, J. THE REACTIONS OF ALKOXY RADICALS WITH O2. II. N-C3H7O RADICALS INT. J. CHEM. KINET. 17, 477(1985), T<=>247 - 361K !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>RO2 !___________________________________________________________________________________________________________ QC3H5OHPO2<=>C3H4OHOOH1-3-2+HO2 +3.87000000E+007 +1.58000000E+000 +2.85000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING QC3H5OHPO2<=>C3H4OH1KT2-3+OH +1.75400000E+002 +3.10000000E+000 +1.75000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H4OHOOH1-3-2=>CH2CO+CH2OH+OH +2.10000000E+016 +0.00000000E+000 +4.16000000E+004 !\Author: SP !\Ref: MIYOSHI !\Comment: WARNING C3H4OH1KT2-3=>CH2O+OH+CO+CH2OH +1.50000000E+016 +0.00000000E+000 +4.08000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: C3H5OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2CCH2OH+H<=>C3H5OH +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C3H5OH+H<=>CH2CCH2OH+H2 +3.90000000E+005 +2.50000000E+000 +5.82100000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C3H5OH+O2<=>CH2CCH2OH+HO2 +4.00000000E+013 +0.00000000E+000 +6.06900000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C3H5OH+OH<=>CH2CCH2OH+H2O +5.06000000E+012 +0.00000000E+000 +5.96000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C3H5OH+CH3<=>CH2CCH2OH+CH4 +2.40000000E+011 +0.00000000E+000 +8.03000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING CH2CCH2OH+H2O2<=>C3H5OH+HO2 +3.01000000E+009 +0.00000000E+000 +2.58300000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH2CCH2OH<=>C2H2+CH2OH +2.16300000E+040 -8.31000000E+000 +4.51100000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING CH2CCH2OH<=>CH2O+C2H3 +9.24000000E+010 +8.70000000E-001 +3.04600000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\Comment: WARNING CH2CCH2OH<=>C2H3CHO+H +1.11000000E+011 +4.80000000E-001 +3.67700000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\Comment: WARNING CH2CCH2OH<=>HCO+C2H4 +9.24000000E+010 +8.70000000E-001 +3.04600000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CURRAN 2006 ALKYL DECOMP !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5O+O2<=>C2H3CHO+HO2 +1.00000000E+012 +0.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: ACETALDEHYDE ANALOG !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C3H5OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: SC3H5OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ SC3H5OH<=>C2H5CHO +8.59000000E+011 +3.18000000E-001 +5.59000000E+004 !\Author: WARNING !\Ref: SARATHY ET AL. CNF2012 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTIONLUMPED !___________________________________________________________________________________________________________ SC3H5OH+O2=>C2H3CHO+H+HO2 +3.00000000E+013 +0.00000000E+000 +3.91000000E+004 !\Author: WARNING !\Ref: BILL SEPT 2013 AND WARNING !\Comment: FOR SC3H5OH, ASSUME THAT THE ALLYL HYDROGEN IS ABSTRACTED AND THEN C2H3CHO+H ARE F SC3H5OH+OH=>C2H3CHO+H+H2O +3.10000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING SC3H5OH+H=>C2H3CHO+H+H2 +1.73000000E+005 +2.50000000E+000 +2.49200000E+003 !\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING SC3H5OH+O=>C2H3CHO+H+OH +1.75000000E+012 +7.00000000E-001 +5.88400000E+003 !\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING SC3H5OH+HO2=>C2H3CHO+H+H2O2 +9.60000000E+003 +2.60000000E+000 +1.39000000E+004 !\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING SC3H5OH+CH3=>C2H3CHO+H+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: TSANG 1991 !\Comment: WARNING SC3H5OH+CH3O2=>C2H3CHO+H+CH3O2H +9.60000000E+003 +2.60000000E+000 +1.39000000E+004 !\Author: WARNING !\Ref: USE HO2 ABSTRACTION RATE CONSTANT !\Comment: WARNING SC3H5OH+CH3O=>C2H3CHO+H+CH3OH +8.30000000E+010 +0.00000000E+000 +2.60000000E+003 !\Author: WARNING !\Ref: LITERATURE SOURCE UNKNOWN !\Comment: USED SECONDARY ALKYL H RATE FOR N-ALKANE+CH3O, REDUCED EA BY DIFFERENCE BETWEEN BD SC3H5OH+HO2<=>C2H5CHO+HO2 +1.49000000E+005 +1.67000000E+000 +6.81000000E+003 !\Author: WARNING !\Ref: DASILVA, BOZZELLI, CHEM. PHYS. LETT. 483(2009) 25?9. !\Comment: WARNING SC3H5OH+HOCHO<=>C2H5CHO+HOCHO +2.81000000E-002 +3.28600000E+000 -4.50900000E+003 !\Author: WARNING !\Ref: DASILVA, ANGEW. CHEM. 122(2010) 7685?687 !\Comment: WARNING C3H6OH1-1<=>SC3H5OH+H +2.90000000E+036 -6.88000000E+000 +4.71000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +5.96000000E+023 -4.84000000E+000 +3.00000000E+004 / PLOG / +5.26000000E-003 +5.96000000E+022 -4.59000000E+000 +3.02000000E+004 / PLOG / +1.00000000E-001 +2.88000000E+032 -6.84000000E+000 +3.67000000E+004 / PLOG / +1.00000000E-001 +1.63000000E+032 -6.80000000E+000 +3.71000000E+004 / PLOG / +1.00000000E+000 +7.10000000E+041 -9.13000000E+000 +4.48000000E+004 / PLOG / +1.00000000E+000 +9.29000000E+038 -8.33000000E+000 +4.33000000E+004 / PLOG / +1.00000000E+001 +1.63000000E+042 -8.86000000E+000 +4.77000000E+004 / PLOG / +1.00000000E+001 +9.08000000E+042 -9.08000000E+000 +4.86000000E+004 / PLOG / +1.00000000E+002 +2.90000000E+036 -6.88000000E+000 +4.71000000E+004 / PLOG / +1.00000000E+002 +2.61000000E+037 -7.15000000E+000 +4.82000000E+004 / !=========================================================================================================== !\ENDSUBSPECIES: SC3H5OH !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC3H7OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: IC3H7OH !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ IC3H7OH(+M)<=>C3H6+H2O(+M) +5.00000000E+013 +0.00000000E+000 +6.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +4.82060000E+094 -2.24640000E+001 +8.35300000E+004 / TROE / +2.82460000E-004 +3.61970000E+002 +1.28730000E+004 +4.49100000E+003 / IC3H7OH(+M)<=>CH3+SC2H4OH(+M) +1.34500000E+024 -2.27400000E+000 +8.69600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +2.85200000E+069 -1.48900000E+001 +9.46500000E+004 / TROE / +3.36000000E-001 +7.74500000E+002 +9.68400000E+009 +8.21400000E+009 / IC3H7OH(+M)<=>IC3H7+OH(+M) +6.43000000E+022 -1.87000000E+000 +9.63200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.90000000E+078 -1.75000000E+001 +1.08000000E+005 / TROE / +8.67660000E-005 +2.93410000E+002 +1.97490000E+004 +1.67460000E+003 / H+TC3H6OH<=>IC3H7OH +4.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H+C3H6OH2-1<=>IC3H7OH +4.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H+IC3H7O<=>IC3H7OH +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH_R_ABSTRACTION !___________________________________________________________________________________________________________ IC3H7OH+O2<=>C3H6OH2-1+HO2 +4.20000000E+013 +0.00000000E+000 +5.20000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+O2<=>TC3H6OH+HO2 +7.00000000E+012 +0.00000000E+000 +4.37000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+OH<=>C3H6OH2-1+H2O +1.05400000E+010 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+OH<=>TC3H6OH+H2O +1.80500000E+003 +2.89000000E+000 -2.61100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+OH<=>IC3H7O+H2O +5.88000000E+002 +2.82000000E+000 -5.85000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+H<=>C3H6OH2-1+H2 +1.44400000E+007 +2.00000000E+000 +6.52600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+H<=>TC3H6OH+H2 +3.61000000E+006 +2.00000000E+000 +2.66300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+H<=>IC3H7O+H2 +9.45000000E+002 +3.14000000E+000 +8.70000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+O<=>C3H6OH2-1+OH +1.96000000E+006 +2.43000000E+000 +4.75000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+O<=>TC3H6OH+OH +5.13000000E+011 +2.10000000E-001 +4.89000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3<=>C3H6OH2-1+CH4 +9.04000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3<=>TC3H6OH+CH4 +9.56000000E-004 +4.97000000E+000 +5.71000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3<=>IC3H7O+CH4 +1.02000000E+000 +3.57000000E+000 +8.22000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3O<=>C3H6OH2-1+CH3OH +3.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3O<=>TC3H6OH+CH3OH +4.34000000E+011 +0.00000000E+000 +6.46000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+HO2<=>C3H6OH2-1+H2O2 +1.13000000E-002 +4.52000000E+000 +1.38500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+HO2<=>TC3H6OH+H2O2 +1.25000000E-005 +5.26000000E+000 +7.46800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+HO2<=>IC3H7O+H2O2 +6.47000000E-007 +5.30000000E+000 +1.05000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3O2<=>C3H6OH2-1+CH3O2H +1.68000000E+013 +0.00000000E+000 +2.04400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7OH+CH3O2<=>TC3H6OH+CH3O2H +2.80000000E+012 +0.00000000E+000 +1.48600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C3H6OH2-1<=>C2H3OH+CH3 +2.72000000E+032 -5.66000000E+000 +4.04000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +2.81000000E+015 -2.39000000E+000 +2.33000000E+004 / PLOG / +1.00000000E-001 +1.72000000E+026 -4.99000000E+000 +3.00000000E+004 / PLOG / +1.00000000E+000 +2.27000000E+033 -6.63000000E+000 +3.58000000E+004 / PLOG / +1.00000000E+001 +2.83000000E+036 -7.14000000E+000 +4.01000000E+004 / PLOG / +1.00000000E+002 +2.72000000E+032 -5.66000000E+000 +4.04000000E+004 / IC3H5OH+H<=>C3H6OH2-1 +6.25000000E+011 +5.10000000E-001 +4.02000000E+003 !\Author: WARNING !\Ref: BASED ON IC4H8+H<=>IC4H9 !\Comment: WARNING TC3H6OH<=>CH3COCH3+H +3.30000000E+029 -4.72000000E+000 +3.97000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +7.83000000E+032 -6.98000000E+000 +3.28000000E+004 / PLOG / +1.00000000E-001 +1.93000000E+038 -8.12000000E+000 +3.80000000E+004 / PLOG / +1.00000000E+000 +1.57000000E+040 -8.34000000E+000 +4.13000000E+004 / PLOG / +1.00000000E+001 +3.01000000E+037 -7.25000000E+000 +4.22000000E+004 / PLOG / +1.00000000E+002 +3.30000000E+029 -4.72000000E+000 +3.97000000E+004 / TC3H6OH<=>IC3H5OH+H +4.81000000E+035 -6.59000000E+000 +4.93000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +7.48000000E+014 -2.41000000E+000 +2.55000000E+004 / PLOG / +1.00000000E-001 +1.91000000E+031 -6.54000000E+000 +3.76000000E+004 / PLOG / +1.00000000E+000 +2.48000000E+038 -8.14000000E+000 +4.44000000E+004 / PLOG / +1.00000000E+001 +1.66000000E+041 -8.53000000E+000 +4.94000000E+004 / PLOG / +1.00000000E+002 +4.81000000E+035 -6.59000000E+000 +4.93000000E+004 / C3H5-T+OH<=>IC3H5OH +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: REVERSE BY ANALOGY HCO+OH -->PRODUCTS !\Comment: WARNING IC3H7O=CH3CHO+CH3 +6.42000000E+027 -4.63000000E+000 +1.84000000E+004 !\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +1.76000000E+031 -7.20000000E+000 +1.64000000E+004 / PLOG / +1.00000000E-001 +1.18000000E+035 -7.97000000E+000 +1.80000000E+004 / PLOG / +1.00000000E+000 +8.10000000E+035 -7.88000000E+000 +1.89000000E+004 / PLOG / +1.00000000E+001 +1.09000000E+034 -6.93000000E+000 +1.92000000E+004 / PLOG / +1.00000000E+002 +6.42000000E+027 -4.63000000E+000 +1.84000000E+004 / IC3H7O=CH3COCH3+H +1.37000000E+034 -7.02000000E+000 +2.28000000E+004 !\Author: WARNING !\Ref: ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526 !\Comment: WARNING PLOG / +5.26000000E-003 +4.26000000E+004 +1.50000000E-001 +8.99000000E+003 / PLOG / +1.00000000E-001 +2.91000000E+014 -2.31000000E+000 +1.30000000E+004 / PLOG / +1.00000000E+000 +9.13000000E+021 -4.18000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+001 +4.64000000E+028 -5.79000000E+000 +1.92000000E+004 / PLOG / +1.00000000E+002 +1.37000000E+034 -7.02000000E+000 +2.28000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ IQC3H5OHPJC=>C(OH)CY(COC)+OH +8.62000000E+010 +5.60000000E-001 +9.18400000E+003 !\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING C(OH)CY(COC)+OH=>CH3CHCO+OH+H2O +2.26000000E+003 +2.73000000E+000 -4.68860000E+003 !\Author: SP !\Ref: C4H7OH2O1-2+OH=>H2O+CH3+CH2COHCHO !\Comment: WARNING C(OH)CY(COC)+HO2=>CH3CHCO+OH+H2O2 +1.72000000E+001 +3.46000000E+000 +9.73330000E+003 !\Author: SP !\Ref: C4H7OH2O1-2+HO2=>H2O2+CH3+CH2COHCHO !\Comment: WARNING IQC3H5OHPJC=>IC3H5OH+HO2 +5.46000000E+010 +9.20000000E-001 +1.48810000E+004 !\Author: SP !\Ref: LIZARDO-HUERTA, J. C., ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.17(2016) !\Comment: WARNING IC3H5OH+OH=SC3H4OH+H2O +2.10000000E+007 +1.77000000E+000 +2.71000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H5OH+HO2=SC3H4OH+H2O2 +7.71000000E-002 +4.40000000E+000 +1.35470000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC3H6OH+O2<=>CH3COCH3+HO2 +2.23000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING CHOCOHCH3+OH=>CH3CHCO+OH+H2O +6.13299000E+004 +2.65000000E+000 -4.58640000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H3OOH=>CH2CO+H+OH +1.59000000E+020 -1.50000000E+000 +4.28794600E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING HO2CH2CHO=>OH+CH2O+HCO +1.59000000E+020 -1.50000000E+000 +4.28794600E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2<=>ALKENE+HO2 !___________________________________________________________________________________________________________ IC3H7O+O2<=>CH3COCH3+HO2 +9.09000000E+009 +0.00000000E+000 +3.90000000E+002 !\Author: WARNING !\Ref: BALLA ET AL., CHEM. PHYSICS, 99, 323(1985) !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: IC3H7OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CH3COCH3 !\MECHCOMMENTS: ACETONE HAS NOLOW-TEMPERATURE CHEMISTRY !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3COCH3<=>CH3CO+CH3 +9.40000000E+028 -3.66900000E+000 +8.90228000E+004 !\Author: WARNING !\Ref: SAXENA ET AL. PROCEEDINGS. 32 123-130(2009) !\Comment: WARNING PLOG / +1.00000000E-002 +2.05000000E+058 -1.27960000E+001 +1.00030100E+005 / PLOG / +1.00000000E-001 +3.30000000E+051 -1.05740000E+001 +9.82212000E+004 / PLOG / +1.00000000E+000 +1.31000000E+042 -7.65700000E+000 +9.46606000E+004 / PLOG / +1.00000000E+001 +2.16000000E+033 -4.98900000E+000 +9.09165000E+004 / PLOG / +1.00000000E+002 +9.40000000E+028 -3.66900000E+000 +8.90228000E+004 / CH3COCH2+H<=>CH3COCH3 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WJP !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH3COCH3+OH<=>CH3COCH2+H2O +1.25000000E+005 +2.48300000E+000 +4.45000000E+002 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3COCH3+H<=>CH3COCH2+H2 +9.80000000E+005 +2.43000000E+000 +5.16000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING CH3COCH3+O<=>CH3COCH2+OH +5.13000000E+011 +2.11000000E-001 +4.89000000E+003 !\Author: WARNING !\Ref: FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\Comment: WARNING CH3COCH3+CH3<=>CH3COCH2+CH4 +3.96000000E+011 +0.00000000E+000 +9.78400000E+003 !\Author: WARNING !\Ref: S. PICHON, COMBUSTION AND FLAME(2009) 156(2) 494?04. !\Comment: WARNING CH3COCH3+CH3O<=>CH3COCH2+CH3OH +4.34000000E+011 +0.00000000E+000 +6.46000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3COCH3+O2<=>CH3COCH2+HO2 +6.03000000E+013 +0.00000000E+000 +4.85000000E+004 !\Author: WARNING !\Ref: A-FACTOR BY ANALOGY WITH C2H6+O2 AND EA FROM DHRXN !\Comment: WARNING CH3COCH3+HO2<=>CH3COCH2+H2O2 +1.70000000E+013 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: ANALOGY TO ETHANE !\Comment: WARNING CH3COCH3+CH3O2<=>CH3COCH2+CH3O2H +1.70000000E+013 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: ANALOGY TO ETHANE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH3COCH2=CH2CO+CH3 +7.04000000E+036 -6.61000000E+000 +5.55000000E+004 !\Author: SP !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING PLOG / +9.86900000E-004 +5.41000000E+058 -1.45400000E+001 +5.56700000E+004 / PLOG / +9.86900000E-004 +1.04000000E+046 -1.11600000E+001 +4.74700000E+004 / PLOG / +9.86900000E-003 +5.78000000E+057 -1.38900000E+001 +5.68800000E+004 / PLOG / +9.86900000E-003 +1.55000000E+042 -9.70000000E+000 +4.71000000E+004 / PLOG / +9.86900000E-002 +4.72000000E+055 -1.29200000E+001 +5.80100000E+004 / PLOG / +9.86900000E-002 +7.49000000E+036 -7.81000000E+000 +4.62200000E+004 / PLOG / +1.31300000E-001 +2.02000000E+055 -1.27700000E+001 +5.81200000E+004 / PLOG / +1.31300000E-001 +1.23000000E+036 -7.53000000E+000 +4.60700000E+004 / PLOG / +9.86900000E-001 +1.28000000E+052 -1.15400000E+001 +5.87500000E+004 / PLOG / +9.86900000E-001 +3.99000000E+030 -5.63000000E+000 +4.50100000E+004 / PLOG / +9.86900000E+000 +1.74000000E+046 -9.54000000E+000 +5.83700000E+004 / PLOG / +9.86900000E+000 +3.96000000E+024 -3.58000000E+000 +4.37400000E+004 / PLOG / +9.86900000E+001 +7.04000000E+036 -6.61000000E+000 +5.55000000E+004 / PLOG / +9.86900000E+001 +3.50000000E+019 -1.89000000E+000 +4.25800000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+H<=>PRODUCTS !___________________________________________________________________________________________________________ CH3COCH2+H<=>CH3+CH3CO +7.46730000E+020 -1.69300000E+000 +1.34293000E+004 !\Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING PLOG / +1.00000000E-003 +1.48650000E+017 -9.03000000E-001 +3.02350000E+003 / PLOG / +1.00000000E-002 +1.93310000E+017 -9.35000000E-001 +3.11980000E+003 / PLOG / +1.00000000E-001 +2.53580000E+018 -1.24300000E+000 +4.06180000E+003 / PLOG / +1.00000000E+000 +1.92820000E+022 -2.30000000E+000 +7.69270000E+003 / PLOG / +1.00000000E+001 +2.78760000E+025 -3.10000000E+000 +1.24544000E+004 / PLOG / +1.00000000E+002 +7.46730000E+020 -1.69300000E+000 +1.34293000E+004 / !CH2CHO+H<=>H+CH3CO +8.07038000E+019 -1.50969000E+000 +1.55339280E+004 !\Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING !PLOG / +1.00000000E-003 +3.60192000E+013 +5.13900000E-002 +4.30182000E+003 / !PLOG / +1.00000000E-002 +4.63879000E+013 +2.10100000E-002 +4.39221300E+003 / !PLOG / +1.00000000E-001 +3.37344000E+014 -2.16860000E-001 +5.11319290E+003 / !PLOG / +1.00000000E+000 +9.20824000E+017 -1.15762000E+000 +8.19254000E+003 / !PLOG / +1.00000000E+001 +1.58439000E+022 -2.27331000E+000 +1.32607140E+004 / !PLOG / +1.00000000E+002 +8.07038000E+019 -1.50969000E+000 +1.55339280E+004 / C2H5+CH3CO<=>CH3+CH3COCH2 +6.50440000E+022 -2.44270000E+000 +1.26466000E+004 !\Author: UB !\Ref: N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455 !\Comment: WARNING PLOG / +1.00000000E-003 +9.20170000E+017 -1.29940000E+000 +2.50460000E+003 / PLOG / +1.00000000E-002 +1.09810000E+018 -1.32060000E+000 +2.56940000E+003 / PLOG / +1.00000000E-001 +5.73670000E+018 -1.51820000E+000 +3.18480000E+003 / PLOG / +1.00000000E+000 +6.52780000E+021 -2.35150000E+000 +6.02270000E+003 / PLOG / +1.00000000E+001 +1.87990000E+025 -3.24950000E+000 +1.05762000E+004 / PLOG / +1.00000000E+002 +6.50440000E+022 -2.44270000E+000 +1.26466000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3COCH2+OH<=>CH2CO+CH3OH +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING CH3COCH2+OH<=>CH2OH+CH3CO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O<=>PRODUCTS !___________________________________________________________________________________________________________ CH3COCH2+O<=>CH3CO+CH2O +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: UB !\Ref: C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ CH3COCH2+HO2=CH3COCH2O+OH +8.05000000E+017 -1.50300000E+000 +4.82000000E+003 !\Author: SP !\Ref: FROM C3H5-A+HO2=C3H5O+OH ! !KUKKADAPU1@LLNL.GOV !\Comment: WARNING CH3COCH2+CH3O2<=>CH3COCH2O+CH3O +1.20500000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WJP !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CH3COCH3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H3CHO !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3+HCO<=>C2H3CHO +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ !C2H3CHO+H<=>C2H3CO+H2 +1.34000000E+013 +0.00000000E+000 +3.30000000E+003 !\Author: WARNING !\Ref: BASED ON CH3CHO+H !\Comment: WARNING C2H3CHO+H<=>C2H3CO+H2 6.900E+05 2.400 1905 !!\Author: WARNING !\Ref: BASED ON CH3CHO+H !\Comment: WARNING C2H3CHO+O<=>C2H3CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: BASED ON CH3CHO+H !\Comment: WARNING C2H3CHO+OH<=>C2H3CO+H2O 3.73E+04 2.600 -2300 !KUKKADAPU1@LLNL.GOV! REVIEW OF ALDEHYDE+OH=RCO+H2O !DONG 0409!C2H3CHO+O2<=>C2H3CO+HO2 +1.00500000E+013 +0.00000000E+000 +4.07000000E+004 !\Author: WARNING !\Ref: TAYLOR ET AL. 1996 !\Comment: WARNING C2H3CHO+O2<=>C2H3CO+HO2 9.000E+12 0.500 4.220E+04 !ANALOGY FROM CH3CHO+O2=CH3CO+HO2 C2H3CHO+HO2<=>C2H3CO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING C2H3CHO+CH3<=>C2H3CO+CH4 +2.60800000E+006 +1.78000000E+000 +5.91100000E+003 !\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING C2H3CHO+C2H3<=>C2H3CO+C2H4 +1.74000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE. !\Comment: WARNING C2H3CHO+CH3O<=>C2H3CO+CH3OH +1.00000000E+012 +0.00000000E+000 +3.30000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO+CH3O !\Comment: WARNING C2H3CHO+CH3O2<=>C2H3CO+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ C2H3+CO<=>C2H3CO +1.51000000E+011 +0.00000000E+000 +4.81000000E+003 !\Author: WARNING !\Ref: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15 !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H3CHO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H5COCH2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ C2H5COCH2+HO2=>CH2O+OH+C2H5CO +8.05000000E+017 -1.50300000E+000 +4.82000000E+003 !\Author: SP !\Ref: ! !FROM C3H5-A+HO2=C3H5O+OH ! !KUKKADAPU1@LLNL.GOV !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H5COCH2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC3H7COCH2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ NC3H7COCH2+HO2=>CH2O+OH+NC3H7CO +8.05000000E+017 -1.50300000E+000 +4.82000000E+003 !\Author: SP !\Ref: ! !FROM C3H5-A+HO2=C3H5O+OH ! !KUKKADAPU1@LLNL.GOV !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC3H7COCH2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C6Y2-1J !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ C6Y2-1J+HO2=>CH2O+OH+PC4H9CO +8.05000000E+017 -1.50300000E+000 +4.82000000E+003 !\Author: SP !\Ref: ! !FROM C3H5-A+HO2=C3H5O+OH ! !KUKKADAPU1@LLNL.GOV !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C6Y2-1J !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H5CHO !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2CH2CHO+H=C2H5CHO 1.00E+14 0.000 0 !WAGNON1@LLNL.GOV! ESTIMATE C2H5CHO <=> H+CH3CHCHO 1.22E+15 -0.08 91694.40 PLOG / 1.000E-002 1.310E+059 -13.73 110141. / PLOG / 1.000E-001 1.160E+058 -13.09 111963. / PLOG / 1.000E+000 9.590E+053 -11.63 112202. / PLOG / 2.000E+000 9.500E+051 -10.97 111761. / PLOG / 5.000E+000 5.000E+048 -9.94 110699. / PLOG / 1.000E+001 5.470E+045 -9.03 109500. / PLOG / 2.000E+001 2.470E+042 -8.02 107958. / PLOG / 1.000E+002 4.300E+033 -5.44 103294. / !M. Pelucchi,Combust. Flame 162 (2015) 265-286. calculation C2H5CHO(+M) = HCO+C2H5(+M) .1300E+27 -3.000 86405.9!\Author: sp !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING LOW/ .2870E+85 -18.600 101060.0/ TROE/ .2491E-02 376.8 6.089 4632./ C2H5CHO(+M) = CH3+CH2CHO(+M) .1160E+26 -2.800 85718.2!\Author: sp !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING LOW/ .1260E+88 -19.400 101280.0/ TROE/ .2491E-02 372.5 6.089 5252./ C2H5CHO = H+C2H5CO 9.42E+16 -0.43 89167.0 !\Author: sp !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING PLOG / 1.000E-002 1.560E+063 -14.61 109466. / PLOG / 1.000E-001 9.890E+060 -13.66 110729. / PLOG / 1.000E+000 6.700E+055 -11.91 110241. / PLOG / 2.000E+000 3.260E+053 -11.17 109556. / PLOG / 5.000E+000 7.200E+049 -10.04 108170. / PLOG / 1.000E+001 4.480E+046 -9.07 106742. / PLOG / 2.000E+001 1.300E+043 -8.02 104999. / PLOG / 1.000E+002 1.600E+034 -5.40 100067. / !____________________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ !C2H5CHO+H<=>C2H5CO+H2 +4.00000000E+013 +0.00000000E+000 +4.20000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO+H !\Comment: WARNING C2H5CHO+H=C2H5CO+H2 8.460E+05 2.3 1545.0 !!\Author: sp !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING !C2H5CHO+H=CH3CHCHO+H2 1.578E+05 2.6 4993.0 !!\Author: sp !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING !C2H5CHO+H=CH2CH2CHO+H2 5.400E+04 2.9 8157.0 !!\Author: sp !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING C2H5CHO+H=CH3CHCHO+H2 2.15E+06 2.29E+00 2.88E+03!\Author: sp !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286 !\Comment: WARNING C2H5CHO+H=CH2CH2CHO+H2 2.63E+05 2.69E+00 6.45E+03 !\Author: sp !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286 !\Comment: WARNING !C2H5CHO+O<=>C2H5CO+OH +5.00000000E+012 +0.00000000E+000 +1.79000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO+O !\Comment: WARNING C2H5CHO+O = C2H5CO+OH 5.800E+12 0.000 1800.00!\Author: SP !\Ref: ANALOGY WITH CH3CHO+O !\Comment: WARNING C2H5CHO+O = CH3CHCHO+OH 1.444E+11 0.23 2.97E+03!\Author: SP !\Ref:ZHANG ET AL.!\Comment: WARNING C2H5CHO+O = CH2CH2CHO+OH 3.710E+06 2.400 5.505E+03 !\Author: SP !\Ref:ZHANG ET AL.!\Comment: WARNING !C2H5CHO+OH<=>C2H5CO+H2O +3.73E+04 2.600 -2300 !\Author: sp !\Ref: LLNL!\Comment: WARNING !C2H5CHO+OH<=>C2H5CO+H2O +1.385E+13 0.000 218.4 !\Author:sp !\Ref: Carey, Stevens, J. Phys. Chem. A 2016, 120, 1377-1385!\Comment: WARNING !Analogy with CH3CHO !C2H5CHO+OH = C2H5CO+H2O 6.90E+05 2.40E+00 1.91E+03!\Author: SP !\Ref:ANALOGY TO CH3CHO!\Comment: C2H5CHO+OH<=>C2H5CO+H2O 2.80E+12 0.00 -709.0 !CH3CHO+OH=CH3CO+H2O \Author: SD !\Ref: S. Wang, D.F. Davidson, R.K. Hanson, Proc. Combust. Inst. 35 (2015) 473-480. !\Comment: WARNING C2H5CHO+OH = CH3CHCHO+H2O 2.36E+02 3.15 -3050.045!\Author: SP !\Ref:ZHANG ET AL.!\Comment:Analogy with 2-Butanone, C.-W. Zhou, Phys. Chem. Chem. Phys. 13 (2011) 11175-11192. !C2H5CHO+OH = CH2CH2CHO+H2O 1.35 3.81 -2899.033 !\Author: SP !\Ref:ZHANG ET AL.!\Comment:Analogy with 2-Butanone, C.-W. Zhou, Phys. Chem. Chem. Phys. 13 (2011) 11175-11192. C2H5CHO+OH = CH2CH2CHO+H2O 0.525e+10 0.97 1.590e+03 C2H5CHO+CH3 = C2H5CO+CH4 2.99E+00 3.6 4338!\Author: sp !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING C2H5CHO+CH3 = CH3CHCHO+CH4 6.16E-01 3.6 6581!\Author: sp !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING C2H5CHO+CH3 = CH2CH2CHO+CH4 1.05E-01 4.0 9253!\Author: sp !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING C2H5CHO+HO2<=>CH2CH2CHO+H2O2 4.08E+01 3.59 1.72E+04 C2H5CHO+HO2<=>CH3CHCHO+H2O2 2.02E-01 3.82 9348.83 C2H5CHO+HO2<=>C2H5CO+H2O2 4.10E+04 2.5 10200 !C2H5CHO+O2 = C2H5CO+HO2 9.00E+12 5.00E-01 4.22E+04!\Author: SP !\Ref:ANALOGY TO CH3CHO!\Comment: C2H5CHO+O2 = C2H5CO+HO2 1.20E+05 2.5 37560!\Author: SP !\Ref:ANALOGY TO CH3CHO!\Comment: !M. Pelucchi,Combust. Flame 162 (2015) 265-286. NUI MECH C2H5CHO+C2H5 = C2H5CO+C2H6 7.360E+04 2.00 5917.09 !Analogy with 3-Pentanone, Serinyel et al, J. Phys. Chem. A, Vol. 114, No. 46, 2010 C2H5CHO+C2H5 = CH3CHCHO+C2H6 3.00E+10 0.00 8.60E+03 !Analogy with C3H8+C2H5=NC3H7+C2H6 C2H5CHO+C2H5 = CH2CH2CHO+C2H6 1.00E+011 0.00 10400.0 !Analogy with CH3CHO C2H5CHO+CH3O = C2H5CO+CH3OH 1.69E+05 2.0438 2353.2 DUP C2H5CHO+CH3O = C2H5CO+CH3OH 9.62E+03 2.5005 158.95 DUP !C2H5CHO+CH3O2 = C2H5CO+CH3O2H 0.32179 3.9447 9503.1 !DUP !C2H5CHO+CH3O2 = C2H5CO+CH3O2H 4.99E-06 4.9756 5268.2 !DUP C2H5CHO+C2H5O = C2H5CO+C2H5OH 1.69E+05 2.0438 2353.2 DUP C2H5CHO+C2H5O = C2H5CO+C2H5OH 9.62E+03 2.5005 158.95 DUP !C2H5CHO+C2H5O2 = C2H5CO+C2H5O2H 0.32179 3.9447 9503.1 !DUP !C2H5CHO+C2H5O2 = C2H5CO+C2H5O2H 4.99E-06 4.9756 5268.2 !DUP C2H5CHO+CH3CO3 = C2H5CO+CH3CO3H 1.9158 3.6426 5641.9 DUP C2H5CHO+CH3CO3 = C2H5CO+CH3CO3H 9.81E-04 4.3201 2636.1 DUP C2H5CHO+C2H5CO3 = C2H5CO+C2H5CO3H 1.9158 3.6426 5641.9 DUP C2H5CHO+C2H5CO3 = C2H5CO+C2H5CO3H 9.81E-04 4.3201 2636.1 DUP CH3CHO+C2H5CO3 = CH3CO+C2H5CO3H 1.9158 3.6426 5641.9 DUP CH3CHO+C2H5CO3 = CH3CO+C2H5CO3H 9.81E-04 4.3201 2636.1 DUP !C2H5O2+C2H5O2=C2H5O+C2H5O+O2 2.18E+10 0.0 45.7 !C2H5O2+C2H5O2=CH3CHO+C2H5OH+O2 5.59E+10 0.0 45.7 !5.59E+10 !C2H5CHO+CH3O=C2H5CO+CH3OH 1.370E+12 0.000 2988.0 ! 10BUR/HAR2864 C2H5CHO+CH3O=CH3CHCHO+CH3OH 1.02E+12 0.0 2979.0 ! Akih C2H5CHO+CH3O=CH2CH2CHO+CH3OH 2.410E+12 0.0 7090.0 ! Akih C2H5CHO+CH3O2=C2H5CO+CH3O2H 3.720E-05 5.000 3.504E+03 ! 10BUR/HAR2864 C2H5CHO+C2H5O2=C2H5O2H+C2H5CO 3.720E-05 5.000 4.804E+03 C2H5CHO+C2H3<=>C2H5CO+C2H4 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING C2H5CHO+NC3H7<=>C2H5CO+C3H8 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING C2H5CHO+IC3H7<=>C2H5CO+C3H8 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING C2H5CHO+C3H5-A<=>C2H5CO+C3H6 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING CH3CHCHO+HO2=>CO+CH3CHO+H2O 1.00E+13 0.0 0.0!CH2CHO+HO2=>CO+CH2O+H2O CH3CHCHO+HO2=>HCO+CH3CHO+OH 1.00E+13 0.0 0.0!CH2CHO+HO2=>HCO+CH2O+OH !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ C2H5CO<=>C2H5+CO +2.80000000E+012 +0.00000000E+000 +1.31500000E+004 !\Author: SP\ REF !\Ref: WARNING !\Comment: WARNING PLOG / +9.86900000E-004 +2.71000000E+004 +2.24000000E+000 +5.79000000E+004 / PLOG / +9.86900000E-004 +7.50000000E+019 -3.79000000E+000 +1.31000000E+004 / PLOG / +9.86900000E-003 +1.03000000E+034 -8.02000000E+000 +1.72200000E+004 / PLOG / +9.86900000E-003 +2.96000000E+032 -6.92000000E+000 +2.44200000E+004 / PLOG / +9.86900000E-002 +2.12000000E+034 -7.75000000E+000 +1.77000000E+004 / PLOG / +9.86900000E-002 +3.76000000E+038 -8.36000000E+000 +2.86900000E+004 / PLOG / +9.86900000E-001 +5.84000000E+033 -7.20000000E+000 +1.81800000E+004 / PLOG / +9.86900000E-001 +1.53000000E+061 -1.46000000E+001 +4.32200000E+004 / PLOG / +9.86900000E+000 +5.82000000E+031 -6.20000000E+000 +1.84700000E+004 / PLOG / +9.86900000E+000 +1.39000000E+151 -4.03300000E+001 +9.93900000E+004 / PLOG / +9.86900000E+001 +2.80000000E+012 +0.00000000E+000 +1.31500000E+004 / PLOG / +9.86900000E+001 +2.22000000E+037 -7.65000000E+000 +2.17200000E+004 / !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H5CHO !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: C3 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: C4 !\MODCOMMENTS: THERE IS LOTS OF CROSSOVER BETWEEN C4H7 /C4H9 RADICALS AND THEIR RO2 /RO PRODUCTS. A FULL C4 MECHANISM IS LIKELY REQUIRED AT ALL TIMES IF SIMULATING ANY OF THE ALKANE /ALKENE ISOMERS !\MODCOMMENTS: KPS, 22 / 07 / 2015 REATIONS OF C4H7O12-4\C4H7O13-4\C4H7O23-1 FROM KUIWENS "OTHER DECOMPOSITIONS" IN C6 / C7 MECHANISM HAVE BEEN MOVED TO THE \C4_CYC_ETH PART OF THIS MECAHNISM. KUIWEN AND I NEED TO TALK ABOUT THIS !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H10 !\MECHCOMMENTS: SOMEONE HAS UPDATED PC4H9 AND SC4H9 THERMAL DECOMPOSITIONS SINCE MECHANISM ASSEMBLY BEGAN. THIS ALTERATION MUST BE ADDRESSED BEFORE MECHANISM IS FINALISED. KPS 31 / 07 / 2015 !\MECHCOMMENTS: SOMEONE HAS REMOVED THE REACTIONS C4H8OOH1-2<=>C4H8-1+HO2 C4H8OOH2-1<=>C4H8-1+HO2 C4H8OOH2-3<=>C4H8-2+HO2 OUT OF BASEMECH2907 MUST BE ADDRESSED BEFORE FINALISATION !\MECHCOMMENTS: COMMENTS ON RATE CONSTANTS IN USE IN C4 LTC ARE NOT VERY DETAILED. CAN WE IMPROVE UPON THIS? !\MECHCOMMENTS: THESE REACTIONS HAVE BEEN STORED IN THE C4H8-1 / 2 CHEMISTRY !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C4H10(+M)<=>C2H5+C2H5(+M) +1.35500000E+037 -6.03600000E+000 +9.29290000E+004 !\Author: WARNING !\Ref: BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING LOW / +4.72000000E+018 +0.00000000E+000 +4.95780000E+004 / TROE / +7.99800000E-002 +1.00000000E-020 +3.24300000E+004 +4.85800000E+003 / C4H10(+M)<=>NC3H7+CH3(+M) +6.60000000E+052 -1.06260000E+001 +1.00330000E+005 !\Author: WARNING !\Ref: BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING LOW / +5.34000000E+017 +0.00000000E+000 +4.29590000E+004 / TROE / +9.50200000E-002 +1.00000000E-020 +5.34800000E+003 +4.32600000E+003 / C4H10<=>PC4H9+H +1.49000000E+027 -3.15000000E+000 +1.07323000E+005 !\Author: WARNING !\Ref: ESTIMATE FROM RECOMBINATION(1E14 0 0) !\Comment: WARNING PLOG / +1.00000000E-002 +4.45000000E+090 -2.19100000E+001 +1.40564000E+005 / PLOG / +1.00000000E-001 +4.63000000E+076 -1.76400000E+001 +1.34669000E+005 / PLOG / +1.00000000E+000 +4.94000000E+058 -1.23200000E+001 +1.25435000E+005 / PLOG / +1.00000000E+001 +4.80000000E+040 -7.06000000E+000 +1.15302000E+005 / PLOG / +1.00000000E+002 +1.49000000E+027 -3.15000000E+000 +1.07323000E+005 / C4H10<=>SC4H9+H +5.40000000E+026 -3.05000000E+000 +1.03313000E+005 !\Author: WARNING !\Ref: ESTIMATE FROM RECOMBINATION(1E14 0 0) !\Comment: WARNING PLOG / +1.00000000E-002 +3.10000000E+088 -2.12400000E+001 +1.36355000E+005 / PLOG / +1.00000000E-001 +4.34000000E+073 -1.67600000E+001 +1.29590000E+005 / PLOG / +1.00000000E+000 +7.39000000E+055 -1.15200000E+001 +1.20199000E+005 / PLOG / +1.00000000E+001 +8.52000000E+038 -6.58000000E+000 +1.10556000E+005 / PLOG / +1.00000000E+002 +5.40000000E+026 -3.05000000E+000 +1.03313000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH_H_ABSTRACTION !___________________________________________________________________________________________________________ C4H10+H<=>PC4H9+H2 +3.49000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING C4H10+O2<=>PC4H9+HO2 +6.00000000E+013 +0.00000000E+000 +5.23400000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\Comment: WARNING C4H10+O<=>PC4H9+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705(1983) !\Comment: WARNING C4H10+OH<=>PC4H9+H2O +1.05400000E+010 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: DROEGE, A. T. AND TULLY, F. P. !\Comment: WARNING C4H10+HO2<=>PC4H9+H2O2 +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING !C4H10+CH3<=>PC4H9+CH4 +9.0400000E-001 +3.6500000E+000 +7.1540000E+003 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !\COMMENT: C4H10+CH3<=>PC4H9+CH4 3.45E+01 3.44E+00 1.04E+04! C2H6+CH3 C4H10+CH3O<=>PC4H9+CH3OH +3.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: DRYER ESTIMATE !\Comment: WARNING !C4H10+CH3O2<=>PC4H9+CH3O2H +1.38600000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: SCALED AS PER CARSTENSEN ET AL !C4H10+O2CHO<=>PC4H9+HO2CHO +1.68000000E+013 +0.00000000E+000 +2.04400000E+004 !\Author: WARNING !\Ref: ANALOGY WITH RH+RO2 -->R+RO2H !\Comment: WARNING C4H10+C2H5<=>PC4H9+C2H6 +1.58000000E+011 +0.00000000E+000 +1.23000000E+004 !\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING C4H10+C2H3<=>PC4H9+C2H4 +1.00000000E+012 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174(1978) !\Comment: WARNING C4H10+C2H5O<=>PC4H9+C2H5OH +3.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: ANOLOGY TO CH3O !\Comment: WARNING !C4H10+C2H5O2<=>PC4H9+C2H5O2H +4.08000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: SCALED AS PER CARSTENSEN ET AL !C4H10+CH3CO3<=>PC4H9+CH3CO3H +1.70000000E+013 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING C4H10+C3H5-A<=>PC4H9+C3H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING C4H10+PC4H9<=>SC4H9+C4H10 +1.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WESTBROOK AND PITZ ESTIMATE(1983) !\Comment: WARNING C4H10+H<=>SC4H9+H2 +2.60000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING C4H10+O2<=>SC4H9+HO2 +4.00000000E+013 +0.00000000E+000 +4.98000000E+004 !\Author: WARNING !\Ref: INGHAM,T.; WALKER,R.W.; WOOLFORD,R.E., SYMP. INT. COMBUST. PROC. 25, 767-774(1994) !\Comment: WARNING C4H10+O<=>SC4H9+OH +5.62000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: MICHAEL, KEIL AND KLEM, INT. J. CHEM. KIN. 15, 705(1983) !\Comment: WARNING C4H10+OH<=>SC4H9+H2O +9.34000000E+007 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: DROEGE, A. T. AND TULLY, F. P. !\Comment: WARNING C4H10+HO2<=>SC4H9+H2O2 +1.26400000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING C4H10+CH3<=>SC4H9+CH4 +3.02000000E+000 +3.46000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING C4H10+CH3O<=>SC4H9+CH3OH +6.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: DRYER ESTIMATE !\Comment: WARNING !C4H10+CH3O2<=>SC4H9+CH3O2H +2.03700000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: SCALED AS PER CARSTENSEN ET AL !C4H10+O2CHO<=>SC4H9+HO2CHO +1.12000000E+013 +0.00000000E+000 +1.76900000E+004 !\Author: WARNING !\Ref: ANALOGY WITH RH+RO2 -->R+RO2H !\Comment: WARNING C4H10+C2H5<=>SC4H9+C2H6 +1.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING C4H10+C2H3<=>SC4H9+C2H4 +8.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: WARNING !\Ref: SUNDARAM, K. M. AND FROMENT, G. F., I. AND E. C. FUNDAMENTALS 17, 174(1978) !\Comment: WARNING C4H10+C2H5O<=>SC4H9+C2H5OH +6.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: ANOLOGY TO CH3O !\Comment: WARNING !C4H10+C2H5O2<=>SC4H9+C2H5O2H +1.26400000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING !C4H10+CH3CO3<=>SC4H9+CH3CO3H +1.12000000E+013 +0.00000000E+000 +1.77000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H10+C3H5-A<=>SC4H9+C3H6 +3.16000000E+011 +0.00000000E+000 +1.64000000E+004 !\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING C4H10+CH3O2<=>PC4H9+CH3O2H 2.08E+01 3.59 1.76E+04!!\Author: sp !\Ref: 60% OF NEW FIT C4H10+CH3O2<=>SC4H9+CH3O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. C4H10+C2H5O2<=>PC4H9+C2H5O2H 2.08E+01 3.59 1.76E+04!!\Author: sp !\Ref: 60% OF NEW FIT C4H10+C2H5O2<=>SC4H9+C2H5O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. C4H10+CH3CO3<=>CH3CO3H+PC4H9 2.08E+01 3.59 1.11E+04! ho2 ea - 4.5 kcal C4H10+CH3CO3<=>CH3CO3H+SC4H9 1.26E+02 3.3700 8720! ho2 ea - 5 kcal C4H10+O2CHO<=>PC4H9+HO2CHO 2.08E+01 3.59 1.11E+04! C4H10+O2CHO<=>SC4H9+HO2CHO 1.26E+02 3.3700 8720! !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ PC4H9+HO2<=>PC4H9O+OH +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3O2+PC4H9<=>CH3O+PC4H9O +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING SC4H9+HO2<=>SC4H9O+OH +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING SC4H9+CH3O2<=>CH3O+SC4H9O +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: POOH<=>RH+OH !___________________________________________________________________________________________________________ C4H71-3,4OOH=>C2H4+OH+HO2CH2CHO +1.23000000E+009 +1.30000000E+000 +2.49000000E+004 !\Author: WARNING !\Ref: MIYOSHI A / 2 COMPARED TO R+O2 080415A !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H5+CH3CHO<=>SC4H9O +3.33000000E+010 +0.00000000E+000 +6.39700000E+003 !\Author: WARNING !\Ref: HENRY J. CURRAN INTERNATIONAL JOURNAL OF CHEMICAL KINETICS(2006) 38 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ PC4H9+O2<=>C4H8-1+HO2 +8.37000000E-001 +3.59000000E+000 +1.19600000E+004 !\Author: WARNING !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING SC4H9+O2<=>C4H8-1+HO2 +5.35000000E-001 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING SC4H9+O2<=>C4H8-2+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: PC4H9O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ NC3H7CHO+H<=>PC4H9O +4.70000000E+009 +1.43469380E+000 +4.35789010E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING NC3H7+CH2O<=>PC4H9O +5.00000000E+003 +2.42516350E+000 +3.23889520E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: PC4H9O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: SC4H9O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H5COCH3+H<=>SC4H9O +2.70000000E+007 +1.75632570E+000 +6.20615190E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C2H5CHO+CH3<=>SC4H9O +1.20000000E+004 +2.28382560E+000 +7.97810230E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: SC4H9O !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H10 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: IC4H10 !\MECHCOMMENTS: NL: \KINETICS AND THERMO UPDATED AS PART OF IC4 09.09.19 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H9+O2<=>IC4H8+HO2 +8.37000000E-001 +3.59000000E+000 +1.19600000E+004 !\Author: NL !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING TC4H9+O2<=>IC4H8+HO2 +5.35000000E-001 +3.71000000E+000 +9.32200000E+003 !\Author: NL !\Ref: IN ARAMCO(BASED ON KLIPPENSTEIN ET AL. N,IC3H7+O2) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H10(+M)<=>CH3+IC3H7(+M) +2.52000000E+031 -4.10200000E+000 +9.14950000E+004 !\Author: WARNING !\Ref: OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING LOW / +2.41000000E+019 +0.00000000E+000 +5.25760000E+004 / TROE / +3.66200000E-001 +8.15300000E+002 +6.07900000E+001 +1.00000000E+020 / IC4H10<=>TC4H9+H +2.51000000E+098 -2.38100000E+001 +1.45300000E+005 !\Author: WARNING !\Ref: OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING IC4H10<=>IC4H9+H +9.85000000E+095 -2.31100000E+001 +1.47600000E+005 !\Author: WARNING !\Ref: OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ IC4H10+CH3<=>IC4H9+CH4 +5.40000000E+000 +3.65000000E+000 +7.14630000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H10+H<=>IC4H9+H2 +1.56000000E+008 +1.94300000E+000 +7.89832500E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H10+OH<=>IC4H9+H2O +6.70000000E+004 +2.66500000E+000 -1.69000000E+002 !\Author: WARNING !\Ref: JOE MICHAELS SYMP. PAPER 2008. !\Comment: WARNING IC4H10+C2H5<=>IC4H9+C2H6 +1.51000000E+012 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: ALLARA AND SHAW ANALOG !\Comment: WARNING IC4H10+HO2<=>IC4H9+H2O2 +3.12000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: SP !\Ref: 60% OF NEW RATE !\Comment: WARNING IC4H10+O<=>IC4H9+OH +4.04600000E+007 +2.03400000E+000 +5.13600000E+003 !\Author: WARNING !\Ref: NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\Comment: WARNING IC4H10+CH3O<=>IC4H9+CH3OH +4.80000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H8+CH3O !\Comment: WARNING IC4H10+O2<=>IC4H9+HO2 +9.00000000E+013 +0.00000000E+000 +5.22900000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C4H10+O2<=>PC4H9+HO2 !\Comment: WARNING IC4H10+CH3O2<=>IC4H9+CH3O2H +2.77000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING IC4H10+C2H5O2<=>IC4H9+C2H5O2H +2.55000000E+013 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: SCOTT AND WALKER C&F 129(4) 365--377 2002(*1.5) !\Comment: WARNING IC4H10+CH3CO3<=>IC4H9+CH3CO3H +2.55000000E+013 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING IC4H10+O2CHO<=>IC4H9+HO2CHO +2.52000000E+013 +0.00000000E+000 +2.04400000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H6+HO2 !\Comment: WARNING IC4H10+H<=>TC4H9+H2 +5.70000000E+007 +1.84900000E+000 +4.07985000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H10+CH3<=>TC4H9+CH4 +3.60000000E+000 +3.46000000E+000 +4.58900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H10+OH<=>TC4H9+H2O +4.85000000E+006 +1.84000000E+000 -9.99600000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H10+C2H5<=>TC4H9+C2H6 +1.00000000E+011 +0.00000000E+000 +7.90000000E+003 !\Author: WARNING !\Ref: FROM ISOBUTYL RATE !\Comment: WARNING IC4H10+HO2<=>TC4H9+H2O2 +9.75000000E+002 +3.01000000E+000 +1.20900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H10+O<=>TC4H9+OH +1.96800000E+005 +2.40200000E+000 +1.15000000E+003 !\Author: WARNING !\Ref: NIST STANDARD REFERENCE DATABASE 17 -2Q98 !\Comment: WARNING IC4H10+CH3O<=>TC4H9+CH3OH +1.90000000E+010 +0.00000000E+000 +2.80000000E+003 !\Author: WARNING !\Ref: TAMURA ESTIMATE !\Comment: WARNING IC4H10+O2<=>TC4H9+HO2 +1.00000000E+013 +0.00000000E+000 +4.82000000E+004 !\Author: WARNING !\Ref: INGHAM,T.; WALKER,R.W.; WOOLFORD,R.E., SYMP. INT. COMBUST. PROC. 25, 767-774(1994) !\Comment: WARNING IC4H10+O2CHO<=>TC4H9+HO2CHO +2.80000000E+012 +0.00000000E+000 +1.60100000E+004 !\Author: WARNING !\Ref: ANALOGY WITH RH+RO2 -->R+RO2H !\Comment: WARNING IC4H10+CH3O2<=>TC4H9+CH3O2H +1.36600000E+002 +3.12000000E+000 +1.31900000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A(2008) 112(30) !\Comment: WARNING IC4H10+C2H5O2<=>TC4H9+C2H5O2H +2.80000000E+012 +0.00000000E+000 +1.60000000E+004 !\Author: WARNING !\Ref: WALKER, R. W., 22ND SYMPOSIUM(INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\Comment: WARNING IC4H10+CH3CO3<=>TC4H9+CH3CO3H +2.80000000E+012 +0.00000000E+000 +1.60000000E+004 !\Author: WARNING !\Ref: WALKER, R. W., 22ND SYMPOSIUM(INTERNATIONAL) ON COMBUSTION SEATTLE, AUGUST, 1988 !\Comment: WARNING IC4H10+IC4H9<=>TC4H9+IC4H10 +2.50000000E+010 +0.00000000E+000 +7.90000000E+003 !\Author: WARNING !\Ref: WESTBROOK AND PITZ ESTIMATE(1983) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: P(OOH)2<=>PRODUCTS !___________________________________________________________________________________________________________ ET12IC4-1OOH=>OH+CH2O+CH3COCH2 +1.00000000E+016 +0.00000000E+000 +4.30000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+RO2<=>PRODUCTS !___________________________________________________________________________________________________________ TC4H9+HO2<=>TC4H9O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING TC4H9+CH3O2<=>TC4H9O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING IC4H9+HO2<=>IC4H9O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING IC4H9+CH3O2<=>IC4H9O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: TC4H9O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH3COCH3+CH3<=>TC4H9O +1.50000000E+011 +0.00000000E+000 +1.19000000E+004 !\Author: WARNING !\Ref: CURRAN INC. INT J CHEM KINET 38 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: TC4H9O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: IC4H9O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ IC4H9O+H<=>IC3H7CHO+H2 +1.99000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING IC4H9O+O2<=>IC3H7CHO+HO2 +1.93000000E+011 +0.00000000E+000 +1.66000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H9O+O<=>IC3H7CHO+OH +6.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING IC4H9O+OH<=>IC3H7CHO+H2O +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING IC4H9O+HO2<=>IC3H7CHO+H2O2 +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING IC4H9O+CH3<=>IC3H7CHO+CH4 +2.40000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX TSANG / HAMPSON 86 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ IC3H7CHO+H<=>IC4H9O +1.00000000E+012 +0.00000000E+000 +5.86000000E+003 !\Author: WARNING !\Ref: CURRAN INC. INT J CHEM KINET 38 !\Comment: WARNING CH2O+IC3H7<=>IC4H9O +5.00000000E+010 +0.00000000E+000 +2.33000000E+003 !\Author: WARNING !\Ref: CURRAN INC. INT J CHEM KINET 38 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: IC4H9O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: IC3H7CHO\IC4H8O\SC4H7OH-I !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ TC3H6CHO+H<=>IC3H7CHO +2.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING SC4H7OH-I<=>IC3H7CHO +8.59000000E+011 +3.18000000E-001 +5.59000000E+004 !\Author: WARNING !\Ref: AUTOMERIZATION OF 1-PROPENOL(CH3CHCHOH) TO PROPANAL(C2H5CHO) !\Comment: WARNING IC3H7+HCO<=>IC3H7CHO +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG J. PHYS. CHEM. REF. DATA 17, 887(1988) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ IC3H7CHO+HO2<=>IC3H7CO+H2O2 +3.00000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING IC3H7CHO+CH3<=>IC3H7CO+CH4 +3.98000000E+012 +0.00000000E+000 +8.70000000E+003 !\Author: WARNING !\Ref: BIRRELL, R.N.; TROTMAN-DICKENSON, A.F. J. CHEM. SOC. 1960, 2059 !\Comment: WARNING IC3H7CHO+O<=>IC3H7CO+OH +7.18000000E+012 +0.00000000E+000 +1.38900000E+003 !\Author: WARNING !\Ref: SINGLETON, D.L. ET AL. CAN. J. CHEM. 1977, 55, 3321. !\Comment: WARNING IC3H7CHO+O2<=>IC3H7CO+HO2 +4.00000000E+013 +0.00000000E+000 +3.76000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7CHO+OH<=>IC3H7CO+H2O +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: NL ! !KUKKADAPU1@LLNL.GOV !REVIEW OF ALDEHYDE+OH=RCO+H2O !\Ref: WARNING !\Comment: WARNING IC3H7CHO+H<=>IC3H7CO+H2 +2.60000000E+012 +0.00000000E+000 +2.60000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING IC3H7CHO+OH<=>IC3H6CHO+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING IC3H7CHO+HO2<=>IC3H6CHO+H2O2 +2.74000000E+004 +2.55000000E+000 +1.55000000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING IC3H7CHO+CH3O2<=>IC3H6CHO+CH3O2H +4.76000000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING TC3H6CHO+H2<=>IC3H7CHO+H +2.16000000E+005 +2.38000000E+000 +1.89900000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING IC3H7CHO+HO2<=>TC3H6CHO+H2O2 +8.00000000E+010 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: SYMP. INTL. COMB. PROC. 1979, 17, 525. !\Comment: WARNING IC3H7CHO+OH<=>TC3H6CHO+H2O +1.68400000E+012 +0.00000000E+000 -7.81000000E+002 !\Author: WARNING !\Ref: SEMMES ET AL. INTL. J. CHEM. KINET. 1985, 17, 303. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ IC3H7+CO<=>IC3H7CO +1.50000000E+011 +0.00000000E+000 +4.81000000E+003 !\Author: WARNING !\Ref: NAROZNIK, M; NIEDZIELSKI, J. J. PHOTOCHEM. 1986, 32, 281 !\Comment: WARNING C2H3CHO+CH3<=>IC3H6CHO +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: IC3H7CHO\IC4H8O\SC4H7OH-I !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: TC3H6CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ IC3H5CHO+H<=>TC3H6CHO +1.30000000E+013 +0.00000000E+000 +1.20000000E+003 !\Author: WARNING !\Ref: H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS(2006) 38 !\Comment: WARNING IC3H6CO+H<=>TC3H6CHO +1.30000000E+013 +0.00000000E+000 +4.80000000E+003 !\Author: WARNING !\Ref: H.J. CURRAN, INTERNATIONAL JOURNAL OF CHEMICAL KINETICS(2006) 38 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ IC3H6CO+OH<=>IC3H7+CO2 +1.73000000E+012 +0.00000000E+000 -1.01000000E+003 !\Author: WARNING !\Ref: ANALOGY TO 1C4H8+OH !\Comment: WARNING IC3H6CO+OH<=>C3H6OH2-1+CO +2.00000000E+012 +0.00000000E+000 -1.01000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ TC3H6CHO+HO2<=>IC3H7CHO+O2 +3.67500000E+012 +0.00000000E+000 +1.31000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC3H6CHO+CH3<=>IC3H5CHO+CH4 +3.01000000E+012 -3.20000000E-001 -1.31000000E+002 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING TC3H6CHO+CH2O<=>IC3H7CHO+HCO +2.52000000E+008 +1.90000000E+000 +1.81900000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING TC3H6CHO+IC4H8<=>IC3H7CHO+IC4H7 +4.70000000E+002 +3.30000000E+000 +1.98400000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ TC3H6OCHO+OH<=>TC3H6CHO+HO2 +2.01800000E+017 -1.20000000E+000 +2.10100000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+CH3 -->1-C4H8 TSANG 91(PROPENE). !\Comment: WARNING TC3H6OCHO<=>CH3COCH3+HCO +3.98000000E+013 +0.00000000E+000 +9.70000000E+003 !\Author: WARNING !\Ref: CURRAN AND GAFFURI, 1995. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ TC3H6CHO+OH<=>IC3H6OHCHO +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C3H6OH2-1+HCO<=>IC3H6OHCHO +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC3H6CHO+O2=>CO+CH3COCH3+OH +1.79000000E+014 -6.00000000E-001 +1.01200000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING !1 ! !KUKKADAPU1@LLNL.GOV PLOG / +1.00000000E-002 +5.40000000E+017 -1.84000000E+000 +6.53000000E+003 / PLOG / +1.00000000E-001 +3.04000000E+020 -2.58000000E+000 +8.98000000E+003 / PLOG / +1.00000000E+000 +3.30000000E+019 -2.22000000E+000 +1.03400000E+004 / PLOG / +1.00000000E+001 +1.79000000E+014 -6.00000000E-001 +1.01200000E+004 / !CH3CHCHO+O2=>CO+CH3CHO+OH +1.79000000E+014 -6.00000000E-001 +1.01200000E+004 !\Author: WARNING !\Ref: J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791 !\Comment: WARNING ! ! ! !KUKKADAPU1@LLNL.GOV !PLOG / +1.00000000E-002 +5.40000000E+017 -1.84000000E+000 +6.53000000E+003 / !PLOG / +1.00000000E-001 +3.04000000E+020 -2.58000000E+000 +8.98000000E+003 / !PLOG / +1.00000000E+000 +3.30000000E+019 -2.22000000E+000 +1.03400000E+004 / !PLOG / +1.00000000E+001 +1.79000000E+014 -6.00000000E-001 +1.01200000E+004 / !=========================================================================================================== !\ENDSUBSPECIES: TC3H6CHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: IC3H5CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ IC3H5CHO+H<=>IC3H5CO+H2 +7.14740360E+005 +2.35674000E+000 +1.57716270E+003 !\Author: WARNING !\Ref: ANALOGOUS TO ISOBUTERALDEHYDE+X !\Comment: WARNING IC3H5CHO+O2<=>IC3H5CO+HO2 +2.00000000E+013 +0.00000000E+000 +4.07000000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING IC3H5CHO+O<=>IC3H5CO+OH +7.18000000E+012 +0.00000000E+000 +1.38900000E+003 !\Author: WARNING !\Ref: ANALOGOUS TO ISOBUTERALDEHYDE+X !\Comment: WARNING IC3H5CHO+OH<=>IC3H5CO+H2O +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H5CHO+HO2<=>IC3H5CO+H2O2 +1.17730000E-004 +4.91966000E+000 +3.68427440E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING IC3H5CHO+CH3<=>IC3H5CO+CH4 +1.24879000E+000 +3.63386000E+000 +4.32893480E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING IC3H5CHO+H<=>IC3H4CHO-A+H2 +3.64000000E+005 +2.45500000E+000 +4.36120000E+003 !\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING IC3H5CHO+O2<=>IC3H4CHO-A+HO2 +5.96000000E+019 -1.67000000E+000 +4.61921000E+004 !\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING IC3H5CHO+OH<=>IC3H4CHO-A+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING IC3H5CHO+O<=>IC3H4CHO-A+OH +5.24000000E+011 +7.00000000E-001 +5.88400000E+003 !\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING IC3H5CHO+HO2<=>IC3H4CHO-A+H2O2 +1.46000000E-001 +4.12000000E+000 +1.28020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H5CHO+CH3<=>IC3H4CHO-A+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: ANALOGY TO ALLYL RADICAL IN C3H6 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ IC3H5CO<=>C3H5-T+CO +1.27800000E+020 -1.89000000E+000 +3.44600000E+004 !\Author: WARNING !\Ref: ANALOGOUS TO ISOBUTERALDEHYDE+X !\Comment: WARNING C3H4-A+HCO<=>IC3H4CHO-A +4.02097300E+004 +2.51815000E+000 +8.84753570E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: IC3H5CHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: SC4H7OH-I !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ SC4H7OH-I+HO2<=>IC3H7CHO+HO2 +1.49000000E+005 +1.67000000E+000 +6.81000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H7OH-I+HOCHO<=>IC3H7CHO+HOCHO +2.81000000E-002 +3.28600000E+000 -4.50900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ SC4H7OH-I+H<=>SC4H7OH-IP+H2 +2.24000000E+007 +2.04000000E+000 +2.84000000E+003 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-I+O<=>SC4H7OH-IP+OH +1.93600000E-002 +4.54000000E+000 -2.46840000E+003 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-I+OH<=>SC4H7OH-IP+H2O +4.20000000E+007 +1.77000000E+000 +2.71400000E+002 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-I+HO2<=>SC4H7OH-IP+H2O2 +2.92000000E-001 +4.12000000E+000 +1.28020000E+004 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-I+CH3<=>SC4H7OH-IP+CH4 +1.10400000E+002 +3.27000000E+000 +7.15000000E+003 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-I+CH3O<=>SC4H7OH-IP+CH3OH +1.68000000E+011 +0.00000000E+000 +2.60000000E+003 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-I+CH3O2<=>SC4H7OH-IP+CH3O2H +1.54000000E-001 +4.40300000E+000 +1.35472000E+004 !\Author: NL !\Ref: ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION !\Comment: WARNING SC4H7OH-IP+HO2=SC4H7O-I+OH +4.81000000E+017 -1.22800000E+000 +7.79800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +7.98000000E+009 +7.83000000E-001 -2.33000000E+003 / PLOG / +1.00000000E+000 +1.01000000E+013 -8.70000000E-002 -1.10000000E+001 / PLOG / +1.00000000E+001 +1.61000000E+018 -1.50300000E+000 +4.82400000E+003 / PLOG / +1.00000000E+002 +4.81000000E+017 -1.22800000E+000 +7.79800000E+003 / SC4H7OH-IP+HO2=SC4H7OOH-I +3.90000000E+034 -6.79500000E+000 +7.65400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.09000000E+017 -3.06200000E+000 -6.39400000E+003 / PLOG / +1.00000000E+000 +3.30000000E+035 -7.87200000E+000 +3.12300000E+003 / PLOG / +1.00000000E+001 +3.63000000E+040 -8.90600000E+000 +8.11800000E+003 / PLOG / +1.00000000E+002 +3.90000000E+034 -6.79500000E+000 +7.65400000E+003 / SC4H7OOH-I=SC4H7O-I+OH +6.01000000E+036 -6.49900000E+000 +4.99340000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +5.01000000E+053 -1.22850000E+001 +5.26610000E+004 / PLOG / +1.00000000E+000 +3.02000000E+052 -1.15920000E+001 +5.42560000E+004 / PLOG / +1.00000000E+001 +4.92000000E+046 -9.60800000E+000 +5.34250000E+004 / PLOG / +1.00000000E+002 +6.01000000E+036 -6.49900000E+000 +4.99340000E+004 / SC4H7O-I=PC3H4OH-2+CH2O +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H6OH+H=>CH3+C3H4-A+OH +4.02097300E+004 +2.51815000E+000 +8.84753570E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: SC4H7OH-I !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: IC4H10 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: IC4H8 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH2(S)+C3H6<=>IC4H8 +6.07000000E+047 -9.85000000E+000 +2.21000000E+004 !\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.82000000E+057 -1.43000000E+001 +1.71000000E+004 / PLOG / +1.00000000E-002 +1.15000000E+045 -1.11000000E+001 +6.14520000E+003 / PLOG / +1.00000000E-001 +3.84000000E+059 -1.44000000E+001 +1.84000000E+004 / PLOG / +1.00000000E-001 +1.83000000E+045 -1.07000000E+001 +6.63850000E+003 / PLOG / +1.00000000E+000 +2.13000000E+058 -1.35000000E+001 +2.04000000E+004 / PLOG / +1.00000000E+000 +1.30000000E+040 -8.77000000E+000 +5.86380000E+003 / PLOG / +1.00000000E+001 +8.48000000E+052 -1.16000000E+001 +2.07000000E+004 / PLOG / +1.00000000E+001 +2.27000000E+032 -6.14000000E+000 +4.31790000E+003 / PLOG / +1.00000000E+002 +6.07000000E+047 -9.85000000E+000 +2.21000000E+004 / PLOG / +1.00000000E+002 +1.28000000E+024 -3.49000000E+000 +2.52990000E+003 / CH2(S)+C3H6<=>IC4H7+H +6.51000000E+026 -3.58000000E+000 +1.89000000E+004 !\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.20000000E+019 -2.06000000E+000 +1.15000000E+003 / PLOG / +1.00000000E-002 +1.08000000E+007 +1.62000000E+000 -3.17460000E+003 / PLOG / +1.00000000E-001 +2.27000000E+021 -2.44000000E+000 +2.65000000E+003 / PLOG / +1.00000000E-001 +1.37000000E+005 +2.15000000E+000 -3.79920000E+003 / PLOG / +1.00000000E+000 +4.44000000E+035 -6.55000000E+000 +1.39000000E+004 / PLOG / +1.00000000E+000 +3.89000000E+014 -4.20000000E-001 +1.23760000E+003 / PLOG / +1.00000000E+001 +1.18000000E+028 -4.09000000E+000 +1.40000000E+004 / PLOG / +1.00000000E+001 +2.45000000E+010 +6.70000000E-001 +7.50930000E+002 / PLOG / +1.00000000E+002 +6.51000000E+026 -3.58000000E+000 +1.89000000E+004 / PLOG / +1.00000000E+002 +1.81000000E+002 +2.97000000E+000 -7.46030000E+002 / CH2(S)+C3H6<=>C3H5-T+CH3 +7.36000000E+029 -4.28000000E+000 +2.38000000E+004 !\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.77000000E+019 -1.94000000E+000 +6.79000000E+003 / PLOG / +1.00000000E-002 +4.30000000E+012 +1.90000000E-001 -1.10410000E+002 / PLOG / +1.00000000E-001 +1.68000000E+019 -1.80000000E+000 +4.31000000E+003 / PLOG / +1.00000000E-001 +2.26000000E+011 +5.40000000E-001 +4.78100000E+001 / PLOG / +1.00000000E+000 +4.16000000E+024 -3.19000000E+000 +9.76000000E+003 / PLOG / +1.00000000E+000 +4.92000000E+009 +1.02000000E+000 +5.99770000E+002 / PLOG / +1.00000000E+001 +7.89000000E+024 -3.07000000E+000 +1.39000000E+004 / PLOG / +1.00000000E+001 +1.47000000E+008 +1.33000000E+000 +1.22840000E+003 / PLOG / +1.00000000E+002 +7.36000000E+029 -4.28000000E+000 +2.38000000E+004 / PLOG / +1.00000000E+002 +8.11000000E+010 +5.50000000E-001 +5.50650000E+003 / C3H5-T+CH3<=>IC4H7+H +5.16000000E+028 -4.03000000E+000 +2.38000000E+004 !\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.12000000E+029 -4.95000000E+000 +8.00000000E+003 / PLOG / +1.00000000E-002 +5.73000000E+015 -7.70000000E-001 +1.19590000E+003 / PLOG / +1.00000000E-001 +4.86000000E+030 -5.03000000E+000 +1.13000000E+004 / PLOG / +1.00000000E-001 +2.06000000E+013 -7.40000000E-002 +1.42870000E+003 / PLOG / +1.00000000E+000 +5.30000000E+029 -4.57000000E+000 +1.44000000E+004 / PLOG / +1.00000000E+000 +4.48000000E+010 +6.00000000E-001 +1.42160000E+003 / PLOG / +1.00000000E+001 +1.32000000E+030 -4.54000000E+000 +1.93000000E+004 / PLOG / +1.00000000E+001 +4.10000000E+006 +1.71000000E+000 +1.05690000E+003 / PLOG / +1.00000000E+002 +5.16000000E+028 -4.03000000E+000 +2.38000000E+004 / PLOG / +1.00000000E+002 +1.37000000E-001 +3.91000000E+000 -3.53550000E+002 / IC4H8<=>C3H5-T+CH3 +2.15000000E+064 -1.34000000E+001 +1.35000000E+005 !\Author: NL WARNING !\Ref: WARNING !\Comment: WARNING PLOG / 1.00E-02 3.76E+78 -1.87E+01 1.30E+05 / PLOG / 1.00E-02 3.38E+59 -1.36E+01 1.13E+05 / PLOG / 1.00E-01 1.75E+77 -1.79E+01 1.32E+05 / PLOG / 1.00E-01 4.00E+60 -1.37E+01 1.15E+05 / PLOG / 1.00E+00 1.16E+76 -1.72E+01 1.34E+05 / PLOG / 1.00E+00 1.34E+55 -1.18E+01 1.14E+05 / PLOG / 1.00E+01 1.62E+72 -1.58E+01 1.36E+05 / PLOG / 1.00E+01 2.12E+47 -9.27E+00 1.12E+05 / PLOG / 1.00E+02 4.30E+64 -1.34E+01 1.35E+05 / PLOG / 1.00E+02 1.46E+39 -6.70E+00 1.09E+05 / IC4H8<=>IC4H7+H +8.05000000E+056 -1.15000000E+001 +1.22000000E+005 !\Author: NL WARNING !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230 !\Comment: WARNING PLOG / 1.00E-02 1.83E+75 -1.76E+01 1.20E+05 / PLOG / 1.00E-02 5.96E+54 -1.23E+01 1.01E+05 / PLOG / 1.00E-01 3.46E+70 -1.60E+01 1.20E+05 / PLOG / 1.00E-01 2.74E+43 -8.87E+00 9.64E+04 / PLOG / 1.00E+00 2.16E+71 -1.59E+01 1.25E+05 / PLOG / 1.00E+00 1.26E+43 -8.51E+00 9.80E+04 / PLOG / 1.00E+01 1.28E+66 -1.42E+01 1.25E+05 / PLOG / 1.00E+01 9.46E+35 -6.26E+00 9.56E+04 / PLOG / 1.00E+02 1.61E+57 -1.15E+01 1.22E+05 / PLOG / 1.00E+02 8.68E+28 -4.06E+00 9.31E+04 / IC4H7-I1+H<=>IC4H8 +1.42000000E+014 -6.00000000E-002 +2.40000000E+001 !\Author: NL !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROCEED. COMBUST. INST. 35(2015) 223-230 !\Comment: WARNING PLOG / +1.00000000E-002 +5.82000000E+056 -1.42800000E+001 +1.64070000E+004 / PLOG / +1.00000000E-002 +1.95000000E+045 -1.14000000E+001 +6.30900000E+003 / PLOG / +1.00000000E-001 +1.24000000E+062 -1.52200000E+001 +1.91120000E+004 / PLOG / +1.00000000E-001 +2.65000000E+048 -1.17500000E+001 +7.58400000E+003 / PLOG / +1.00000000E+000 +3.77000000E+060 -1.42400000E+001 +2.06030000E+004 / PLOG / +1.00000000E+000 +4.28000000E+042 -9.54000000E+000 +6.78900000E+003 / PLOG / +1.00000000E+001 +9.10000000E+056 -1.27400000E+001 +2.22840000E+004 / PLOG / +1.00000000E+001 +4.44000000E+034 -6.79000000E+000 +5.17000000E+003 / PLOG / +1.00000000E+002 +6.39000000E+049 -1.03500000E+001 +2.19020000E+004 / PLOG / +1.00000000E+002 +5.11000000E+026 -4.13000000E+000 +3.31300000E+003 / PLOG / +1.00000000E+003 +1.42000000E+014 -6.00000000E-002 +2.40000000E+001 / PLOG / +1.00000000E+003 +4.42000000E+011 +6.50000000E-001 -3.06000000E+002 / IC4H7-I1+H<=>IC4H7+H +3.74000000E+028 -3.92000000E+000 +1.85610000E+004 !\Author: NL !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROCEED. COMBUST. INST. 35(2015) 223-230 !\Comment: WARNING PLOG / +1.00000000E-002 +3.47000000E+016 -8.40000000E-001 +7.11000000E+002 / PLOG / +1.00000000E-002 +4.53000000E+002 +2.94000000E+000 -4.34200000E+003 / PLOG / +1.00000000E-001 +1.47000000E+021 -2.26000000E+000 +3.18000000E+003 / PLOG / +1.00000000E-001 +3.31000000E+011 +5.90000000E-001 -7.49000000E+002 / PLOG / +1.00000000E+000 +1.75000000E+030 -4.82000000E+000 +1.02840000E+004 / PLOG / +1.00000000E+000 +1.59000000E+013 +1.60000000E-001 +9.63000000E+002 / PLOG / +1.00000000E+001 +7.23000000E+028 -4.17000000E+000 +1.36140000E+004 / PLOG / +1.00000000E+001 +1.24000000E+010 +9.80000000E-001 +8.42000000E+002 / PLOG / +1.00000000E+002 +3.74000000E+028 -3.92000000E+000 +1.85610000E+004 / PLOG / +1.00000000E+002 +1.36000000E+006 +2.06000000E+000 +4.47000000E+002 / IC4H7-I1+H<=>C3H5-T+CH3 +9.72000000E+030 -4.44000000E+000 +2.28340000E+004 !\Author: NL !\Ref: YE, GEORGIEVSKII, KLIPPENSTEIN, PROCEED. COMBUST. INST. 35(2015) 223-230 !\Comment: WARNING PLOG / +1.00000000E-002 +1.43000000E+016 -5.90000000E-001 +4.57300000E+003 / PLOG / +1.00000000E-002 +4.31000000E+013 -1.00000000E-002 +4.35000000E+002 / PLOG / +1.00000000E-001 +1.76000000E+015 -3.14000000E-001 +3.08700000E+003 / PLOG / +1.00000000E-001 +9.21000000E+013 -2.20000000E-001 +7.82000000E+002 / PLOG / +1.00000000E+000 +2.09000000E+022 -2.34000000E+000 +8.15700000E+003 / PLOG / +1.00000000E+000 +9.24000000E+009 +1.12000000E+000 +8.44000000E+002 / PLOG / +1.00000000E+001 +1.76000000E+025 -3.01000000E+000 +1.31770000E+004 / PLOG / +1.00000000E+001 +4.40000000E+008 +1.41000000E+000 +1.35100000E+003 / PLOG / +1.00000000E+002 +9.72000000E+030 -4.44000000E+000 +2.28340000E+004 / PLOG / +1.00000000E+002 +6.46000000E+012 +2.20000000E-001 +5.46900000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ IC4H8+H<=>IC4H7+H2 +7.30000000E+005 +2.45500000E+000 +4.36120000E+003 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+O2<=>IC4H7+HO2 +1.32300000E+018 -1.15600000E+000 +4.51316730E+004 !\Author: NL !\Ref: ZHOU, SIMMIE, SOMERS, GOLDSMITH, CURRAN, J. PHYS. CHEM. A 2017, 121, 1890-1899 !\Comment: WARNING IC4H8+O<=>IC4H7+OH +1.93600000E-002 +4.54000000E+000 -2.46840000E+003 !\Author: NL PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING IC4H8+OH<=>IC4H7+H2O +4.20000000E+007 +1.77000000E+000 +2.71400000E+002 !\Author: NL !\Ref: KHALED ET AL. 2017 PROCI !\Comment: WARNING IC4H8+HO2<=>IC4H7+H2O2 +2.92000000E-001 +4.12000000E+000 +1.28020000E+004 !\Author: NL !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING IC4H8+CH3<=>IC4H7+CH4 +1.10400000E+002 +3.27000000E+000 +7.15000000E+003 !\Author: NL_KUN WANG'S MECHANISM(2019) !\Ref: WARNING !\Comment: WARNING IC4H8+CH3O<=>IC4H7+CH3OH +1.68000000E+011 +0.00000000E+000 +2.60000000E+003 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+CH3O2<=>IC4H7+CH3O2H +1.54000000E-001 +4.40300000E+000 +1.35472000E+004 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+C2H5<=>IC4H7+C2H6 +2.00000000E+011 +0.00000000E+000 +9.80000000E+003 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+C2H5O2<=>IC4H7+C2H5O2H +1.15200000E-001 +4.40300000E+000 +1.35472000E+004 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+CH3CO3<=>IC4H7+CH3CO3H +1.54000000E-001 +4.40300000E+000 +1.35472000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+O2CHO<=>IC4H7+HO2CHO +1.92800000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+IC4H7O<=>IC4H7+IC4H7OH +2.70000000E+011 +0.00000000E+000 +4.00000000E+003 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+CH2CCH2OH<=>IC4H7+C3H5OH +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+C2H3<=>IC4H7+C2H4 +1.08000000E+002 +3.34000000E+000 +3.00000000E+003 !\Author: NL_ANALOGY !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING IC4H8+C3H5-A<=>IC4H7+C3H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+C3H5-S<=>IC4H7+C3H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+C3H5-T<=>IC4H7+C3H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+H<=>IC4H7-I1+H2 +5.10100000E+002 +3.23400000E+000 +1.23570000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING DUP IC4H8+H<=>IC4H7-I1+H2 +3.96900000E+002 +3.25200000E+000 +1.20070000E+004 !\Author: WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING DUP IC4H8+O2<=>IC4H7-I1+HO2 +2.00000000E+013 +0.00000000E+000 +6.22700000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING IC4H8+O<=>IC4H7-I1+OH +1.20000000E+011 +7.00000000E-001 +8.95910000E+003 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+OH<=>IC4H7-I1+H2O +1.25000000E+006 +2.16000000E+000 +1.41400000E+003 !\Author: NL !\Ref: KHALED ET AL. 2017 PROCI !\Comment: WARNING IC4H8+HO2<=>IC4H7-I1+H2O2 +9.57000000E+002 +3.05900000E+000 +2.07986000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !IC4H8+CH3<=>IC4H7-I1+CH4 +1.34800000E+000 +3.50000000E+000 +1.28500000E+004 !\Author:NL_Propene Analogy in the same base IC4H8+CH3<=>IC4H7-I1+CH4 7.19E+02 2.938 13913!NL IC4H7-I1+CH2O<=>IC4H8+HCO +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 !\Author: NL_PROPENE ANALOGY IN THE SAME BASE !\Ref: WARNING !\Comment: WARNING IC4H8+C2H3<=>IC4H7-I1+C2H4 +9.40000000E+001 +3.13000000E+000 +8.30000000E+003 !\Author: NL !\Ref: RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ IC4H8+O=TC3H6CHO+H +1.17000000E-003 +4.94000000E+000 -2.42280000E+003 !\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING IC4H8+O=CH3COCH2+CH3 +1.17000000E-003 +4.94000000E+000 -2.42280000E+003 !\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING DUP IC4H8+O=CH3COCH2+CH3 +9.24000000E+008 +1.20000000E+000 -2.38300000E+002 !\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING DUP IC4H8+O=IC3H7+HCO +6.23000000E+009 +7.90000000E-001 -1.47000000E+002 !\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING IC4H8+O=C3H6+CH2O +1.46000000E+005 +2.36500000E+000 -8.32100000E+002 !\Author: NL_PROPENE ANALOGY !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ IC4H8+H<=>IC4H9 +1.22111337E+021 -2.30044118E+000 +8.97295916E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.08177554E+060 -1.53291958E+001 +1.82033909E+004 / PLOG / +1.00000000E-001 +1.32987545E+057 -1.38481426E+001 +1.95398908E+004 / PLOG / +1.00000000E+000 +1.49024916E+047 -1.05045446E+001 +1.78342512E+004 / PLOG / +1.00000000E+001 +1.50969538E+033 -6.06218608E+000 +1.34115071E+004 / PLOG / +1.00000000E+002 +1.22111337E+021 -2.30044118E+000 +8.97295916E+003 / IC4H8+H<=>TC4H9 +4.46407033E+023 -2.83965302E+000 +6.67801904E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.73956633E+061 -1.53227045E+001 +1.70532182E+004 / PLOG / +1.00000000E-001 +1.35152506E+057 -1.35640258E+001 +1.71159581E+004 / PLOG / +1.00000000E+000 +1.18344142E+047 -1.02255249E+001 +1.46880129E+004 / PLOG / +1.00000000E+001 +1.17235992E+036 -6.69847535E+000 +1.13111983E+004 / PLOG / +1.00000000E+002 +4.46407033E+023 -2.83965302E+000 +6.67801904E+003 / IC4H8+H<=>C3H6+CH3 +1.93202678E+011 +1.30355330E+000 +1.50855325E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.84575102E+019 -1.71979462E+000 +7.30358052E+003 / PLOG / +1.00000000E-001 +2.53518239E+027 -3.85920702E+000 +1.30947947E+004 / PLOG / +1.00000000E+000 +8.32015681E+031 -5.03135957E+000 +1.83405586E+004 / PLOG / +1.00000000E+001 +8.60341274E+026 -3.39703976E+000 +1.94913021E+004 / PLOG / +1.00000000E+002 +1.93202678E+011 +1.30355330E+000 +1.50855325E+004 / IC4H9<=>C3H6+CH3 +2.68765606E+028 -4.31510745E+000 +3.80665531E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.06678836E+059 -1.48679929E+001 +4.45949176E+004 / PLOG / +1.00000000E-001 +2.73169026E+056 -1.35567880E+001 +4.52360935E+004 / PLOG / +1.00000000E+000 +5.23049393E+049 -1.11739312E+001 +4.44248061E+004 / PLOG / +1.00000000E+001 +3.31238228E+039 -7.82434163E+000 +4.17721259E+004 / PLOG / +1.00000000E+002 +2.68765606E+028 -4.31510745E+000 +3.80665531E+004 / TC4H9<=>C3H6+CH3 +2.99954026E+026 -3.47712836E+000 +5.32635570E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.31802144E+057 -1.40132722E+001 +5.22216763E+004 / PLOG / +1.00000000E-001 +2.11533307E+057 -1.36178037E+001 +5.53758390E+004 / PLOG / +1.00000000E+000 +2.02315470E+053 -1.20256567E+001 +5.74848920E+004 / PLOG / +1.00000000E+001 +4.77650923E+043 -8.81277619E+000 +5.73612501E+004 / PLOG / +1.00000000E+002 +2.99954026E+026 -3.47712836E+000 +5.32635570E+004 / IC4H9<=>TC4H9 +1.58476133E+025 -3.85678223E+000 +3.47611859E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.77258715E+059 -1.55127981E+001 +4.24465458E+004 / PLOG / +1.00000000E-001 +1.46467336E+056 -1.39946385E+001 +4.29907024E+004 / PLOG / +1.00000000E+000 +2.23785573E+048 -1.12863917E+001 +4.18028818E+004 / PLOG / +1.00000000E+001 +1.45144498E+037 -7.63709644E+000 +3.87752972E+004 / PLOG / +1.00000000E+002 +1.58476133E+025 -3.85678223E+000 +3.47611859E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ IC4H7<=>IC4H7-I1 +4.86000000E+044 -9.84000000E+000 +7.34000000E+004 !\Author: CWZ !\Ref: DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !\Comment: WARNING PLOG / +1.00000000E-001 +1.30000000E+055 -1.45300000E+001 +7.38000000E+004 / PLOG / +1.00000000E+000 +5.00000000E+051 -1.30200000E+001 +7.33000000E+004 / PLOG / +1.00000000E+001 +9.70000000E+048 -1.17300000E+001 +7.37000000E+004 / PLOG / +1.00000000E+002 +4.86000000E+044 -9.84000000E+000 +7.34000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ IC4H7<=>C3H4-A+CH3 +2.24600000E+054 -1.11421600E+001 +8.50228251E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.68200000E+054 -1.24753100E+001 +7.15978436E+004 / PLOG / +1.00000000E-001 +1.39600000E+055 -1.23184400E+001 +7.43852009E+004 / PLOG / +1.00000000E+000 +2.51900000E+055 -1.20710600E+001 +7.75106364E+004 / PLOG / +1.00000000E+001 +1.36800000E+055 -1.16773200E+001 +8.10161398E+004 / PLOG / +1.00000000E+002 +2.24600000E+054 -1.11421600E+001 +8.50228251E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ IC4H7+H<=>C3H4-A+CH4 +1.23200000E+003 +3.03500000E+000 +2.58200000E+003 !\Author: WARNING !\Ref: KLIPPENSTEIN & HARDING 2007 !\Comment: WARNING IC4H7+OH<=>C3H4-A+CH3OH +6.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING IC4H7+CH3<=>C3H4-A+C2H6 +3.00000000E+012 -3.20000000E-001 -1.31000000E+002 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING IC4H7+C2H5<=>C3H4-A+C3H8 +4.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING IC4H7+C2H3<=>C3H4-A+C3H6 +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING IC4H7-I1+CH3<=>C3H4-A+C2H6 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING IC4H7-I1+CH3<=>C3H4-P+C2H6 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+C2H5<=>C2H4+IC4H8 +4.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DAGAUT, P. ET AL., CST 71, 111(1990). !\Comment: WARNING IC4H7+HCO<=>IC4H8+CO +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING IC4H7-I1+HCO<=>IC4H8+CO +9.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING IC4H7-I1+O<=>C3H6+HCO +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING IC4H7-I1+OH=>C3H6+HCO+H +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING IC4H7-I1+HO2=>C3H6+HCO+OH +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+O<=>IC3H5CHO+H +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+OH=>IC3H5CHO+H+H +1.60000000E+020 -1.56000000E+000 +2.63300000E+004 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING PLOG / +1.00000000E-001 +5.30000000E+037 -6.71000000E+000 +2.93060000E+004 / PLOG / +1.00000000E+000 +4.20000000E+032 -5.16000000E+000 +3.01260000E+004 / PLOG / +1.00000000E+001 +1.60000000E+020 -1.56000000E+000 +2.63300000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+O2<=>C3H4-A+CH2O+OH +2.18000000E+021 -2.85000000E+000 +3.07550000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING PLOG / +1.00000000E+000 +4.99000000E+015 -1.40000000E+000 +2.24280000E+004 / PLOG / +1.00000000E+001 +2.18000000E+021 -2.85000000E+000 +3.07550000E+004 / IC4H7+O2<=>IC3H5CHO+OH +2.47000000E+013 -4.50000000E-001 +2.30170000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING PLOG / +1.00000000E+000 +1.82000000E+013 -4.10000000E-001 +2.28590000E+004 / PLOG / +1.00000000E+001 +2.47000000E+013 -4.50000000E-001 +2.30170000E+004 / IC4H7-I1+O2<=>TC3H6CHO+O +3.47000000E+013 -2.40000000E-001 +8.63900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.84000000E+009 +8.30000000E-001 +1.96300000E+003 / PLOG / +1.00000000E-001 +2.34000000E+009 +8.10000000E-001 +2.04900000E+003 / PLOG / +3.16000000E-001 +4.10000000E+009 +7.40000000E-001 +2.25000000E+003 / PLOG / +1.00000000E+000 +1.91000000E+010 +5.50000000E-001 +2.80700000E+003 / PLOG / +3.16000000E+000 +4.47000000E+011 +1.80000000E-001 +4.01400000E+003 / PLOG / +1.00000000E+001 +2.99000000E+013 -3.10000000E-001 +5.86200000E+003 / PLOG / +3.16000000E+001 +3.85000000E+014 -5.90000000E-001 +7.71300000E+003 / PLOG / +1.00000000E+002 +3.47000000E+013 -2.40000000E-001 +8.63900000E+003 / IC4H7-I1+O2<=>IC3H6CO+OH +7.33000000E+006 +1.42000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.61000000E+001 +2.92000000E+000 +6.82200000E+003 / PLOG / +1.00000000E-001 +1.81000000E+001 +2.91000000E+000 +6.86300000E+003 / PLOG / +3.16000000E-001 +2.38000000E+001 +2.88000000E+000 +6.95900000E+003 / PLOG / +1.00000000E+000 +5.27000000E+001 +2.78000000E+000 +7.23800000E+003 / PLOG / +3.16000000E+000 +3.77000000E+002 +2.55000000E+000 +7.94800000E+003 / PLOG / +1.00000000E+001 +1.46000000E+004 +2.11000000E+000 +9.35600000E+003 / PLOG / +3.16000000E+001 +1.10000000E+006 +1.61000000E+000 +1.13300000E+004 / PLOG / +1.00000000E+002 +7.33000000E+006 +1.42000000E+000 +1.31000000E+004 / IC4H7-I1+O2<=>IC3H5CHO+OH +8.16000000E+016 -1.34000000E+000 +7.00500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.51000000E+014 -8.50000000E-001 +1.31900000E+003 / PLOG / +1.00000000E-001 +4.73000000E+014 -8.50000000E-001 +1.33700000E+003 / PLOG / +3.16000000E-001 +6.20000000E+014 -8.90000000E-001 +1.43000000E+003 / PLOG / +1.00000000E+000 +2.46000000E+015 -1.05000000E+000 +1.91200000E+003 / PLOG / +3.16000000E+000 +7.29000000E+016 -1.46000000E+000 +3.19400000E+003 / PLOG / +1.00000000E+001 +4.24000000E+018 -1.93000000E+000 +5.09400000E+003 / PLOG / +3.16000000E+001 +1.18000000E+019 -2.01000000E+000 +6.66600000E+003 / PLOG / +1.00000000E+002 +8.16000000E+016 -1.34000000E+000 +7.00500000E+003 / IC4H7-I1+O2<=>CH3CO+CH3CHO +1.11000000E+016 -1.48000000E+000 +6.90600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.00000000E+014 -1.31000000E+000 +1.70900000E+003 / PLOG / +1.00000000E-001 +8.24000000E+014 -1.31000000E+000 +1.71800000E+003 / PLOG / +3.16000000E-001 +1.05000000E+015 -1.34000000E+000 +1.79700000E+003 / PLOG / +1.00000000E+000 +4.18000000E+015 -1.51000000E+000 +2.27400000E+003 / PLOG / +3.16000000E+000 +2.30000000E+018 -2.27000000E+000 +4.42900000E+003 / PLOG / +1.00000000E+001 +3.06000000E+017 -2.00000000E+000 +4.52800000E+003 / PLOG / +3.16000000E+001 +4.91000000E+018 -2.29000000E+000 +6.70900000E+003 / PLOG / +1.00000000E+002 +1.11000000E+016 -1.48000000E+000 +6.90600000E+003 / IC4H7-I1+O2<=>CH3COCH3+HCO +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.03000000E+018 -1.90000000E+000 +2.18700000E+003 / PLOG / +1.00000000E-001 +3.05000000E+018 -1.90000000E+000 +2.18600000E+003 / PLOG / +3.16000000E-001 +3.73000000E+018 -1.93000000E+000 +2.24600000E+003 / PLOG / +1.00000000E+000 +1.50000000E+019 -2.10000000E+000 +2.71200000E+003 / PLOG / +3.16000000E+000 +5.19000000E+020 -2.52000000E+000 +4.03200000E+003 / PLOG / +1.00000000E+001 +1.49000000E+022 -2.90000000E+000 +5.75200000E+003 / PLOG / +3.16000000E+001 +1.56000000E+023 -3.14000000E+000 +7.82400000E+003 / PLOG / +1.00000000E+002 +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 / IC4H7-I1+O2<=>CO2+IC3H7 +9.18000000E+018 -2.39000000E+000 +8.50800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.66000000E+016 -1.77000000E+000 +2.16000000E+003 / PLOG / +1.00000000E-001 +1.69000000E+016 -1.77000000E+000 +2.16400000E+003 / PLOG / +3.16000000E-001 +2.12000000E+016 -1.80000000E+000 +2.23600000E+003 / PLOG / +1.00000000E+000 +8.51000000E+016 -1.97000000E+000 +2.70900000E+003 / PLOG / +3.16000000E+000 +2.85000000E+018 -2.39000000E+000 +4.02500000E+003 / PLOG / +1.00000000E+001 +1.20000000E+020 -2.81000000E+000 +5.85800000E+003 / PLOG / +3.16000000E+001 +6.93000000E+020 -2.98000000E+000 +7.74800000E+003 / PLOG / +1.00000000E+002 +9.18000000E+018 -2.39000000E+000 +8.50800000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+HO2<=>IC4H7O+OH +4.81000000E+017 -1.22800000E+000 +7.79800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +7.88000000E+009 +7.83000000E-001 -2.33000000E+003 / PLOG / +1.00000000E+000 +1.00000000E+013 -8.70000000E-002 -1.10000000E+001 / PLOG / +1.00000000E+001 +1.60000000E+018 -1.50300000E+000 +4.82400000E+003 / PLOG / +1.00000000E+002 +4.81000000E+017 -1.22800000E+000 +7.79800000E+003 / IC4H7+HO2<=>IC3H5CHO+H2O +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+000 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +6.35000000E+001 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +6.05000000E+005 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +3.10000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 / IC4H7O<=>C3H5-T+CH2O +8.52000000E+025 -3.61000000E+000 +2.78634000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +7.26000000E+006 +1.82000000E-001 +1.78155000E+004 / PLOG / +1.00000000E-002 +6.97000000E+016 -2.50000000E+000 +2.08787000E+004 / PLOG / +1.00000000E-001 +6.64000000E+023 -4.23000000E+000 +2.35650000E+004 / PLOG / +1.00000000E+000 +1.07000000E+026 -4.56000000E+000 +2.46229000E+004 / PLOG / +1.00000000E+001 +6.50000000E+029 -5.37000000E+000 +2.66450000E+004 / PLOG / +1.00000000E+002 +4.63000000E+031 -5.59000000E+000 +2.89153000E+004 / PLOG / +1.00000000E+003 +8.52000000E+025 -3.61000000E+000 +2.78634000E+004 / IC4H7O<=>IC3H5CHO+H +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +3.00000000E+015 -2.31000000E+000 +1.46679000E+004 / PLOG / +1.00000000E-002 +1.50000000E+022 -3.96000000E+000 +1.82830000E+004 / PLOG / +1.00000000E-001 +1.95000000E+023 -3.99000000E+000 +1.91433000E+004 / PLOG / +1.00000000E+000 +1.15000000E+025 -4.24000000E+000 +2.03112000E+004 / PLOG / +1.00000000E+001 +1.76000000E+028 -4.89000000E+000 +2.27652000E+004 / PLOG / +1.00000000E+002 +1.41000000E+027 -4.28000000E+000 +2.37706000E+004 / PLOG / +1.00000000E+003 +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 / IC4H7O<=>C3H6+HCO +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +6.62000000E+016 -2.84000000E+000 +1.31970000E+004 / PLOG / +1.00000000E-002 +1.26000000E+020 -3.53000000E+000 +1.54692000E+004 / PLOG / +1.00000000E-001 +2.13000000E+021 -3.64000000E+000 +1.65845000E+004 / PLOG / +1.00000000E+000 +1.07000000E+024 -4.16000000E+000 +1.89850000E+004 / PLOG / +1.00000000E+001 +8.42000000E+025 -4.40000000E+000 +2.23826000E+004 / PLOG / +1.00000000E+002 +1.86000000E+021 -2.73000000E+000 +2.36588000E+004 / PLOG / +1.00000000E+003 +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 / IC4H7O-1<=>C3H5-T+CH2O +8.81000000E+014 -3.26000000E-001 +3.15531000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +3.30000000E+009 -6.38000000E-001 +1.97478000E+004 / PLOG / +1.00000000E-002 +3.36000000E+021 -3.90000000E+000 +2.39452000E+004 / PLOG / +1.00000000E-001 +2.91000000E+029 -5.90000000E+000 +2.72497000E+004 / PLOG / +1.00000000E+000 +1.83000000E+034 -6.94000000E+000 +3.06904000E+004 / PLOG / +1.00000000E+001 +9.72000000E+033 -6.50000000E+000 +3.30025000E+004 / PLOG / +1.00000000E+002 +2.68000000E+027 -4.26000000E+000 +3.33056000E+004 / PLOG / +1.00000000E+003 +8.81000000E+014 -3.26000000E-001 +3.15531000E+004 / IC4H7O-1<=>IC3H5CHO+H +3.98000000E+018 -1.62000000E+000 +3.01298000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +4.93000000E+024 -5.05000000E+000 +2.01084000E+004 / PLOG / +1.00000000E-002 +2.14000000E+028 -5.80000000E+000 +2.22194000E+004 / PLOG / +1.00000000E-001 +1.93000000E+032 -6.64000000E+000 +2.51082000E+004 / PLOG / +1.00000000E+000 +8.60000000E+034 -7.11000000E+000 +2.82091000E+004 / PLOG / +1.00000000E+001 +2.17000000E+034 -6.64000000E+000 +3.06476000E+004 / PLOG / +1.00000000E+002 +4.17000000E+028 -4.71000000E+000 +3.12319000E+004 / PLOG / +1.00000000E+003 +3.98000000E+018 -1.62000000E+000 +3.01298000E+004 / IC4H7O-1<=>C3H6+HCO +3.73000000E+014 -7.26000000E-001 +3.20083000E+004 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +8.23000000E+026 -5.84000000E+000 +1.93569000E+004 / PLOG / +1.00000000E-002 +1.32000000E+029 -6.21000000E+000 +2.12936000E+004 / PLOG / +1.00000000E-001 +3.47000000E+032 -6.96000000E+000 +2.41973000E+004 / PLOG / +1.00000000E+000 +1.44000000E+036 -7.76000000E+000 +2.80078000E+004 / PLOG / +1.00000000E+001 +9.72000000E+037 -8.02000000E+000 +3.23946000E+004 / PLOG / +1.00000000E+002 +2.43000000E+031 -5.81000000E+000 +3.42958000E+004 / PLOG / +1.00000000E+003 +3.73000000E+014 -7.26000000E-001 +3.20083000E+004 / C3H5-T+CH2O<=>IC3H5CHO+H +6.01000000E+005 +2.09000000E+000 +7.89560000E+003 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +2.60000000E+004 +2.26000000E+000 +1.51030000E+003 / PLOG / +1.00000000E-002 +5.13000000E+004 +2.17000000E+000 +1.67550000E+003 / PLOG / +1.00000000E-001 +3.99000000E+005 +1.91000000E+000 +2.21830000E+003 / PLOG / +1.00000000E+000 +1.75000000E+007 +1.45000000E+000 +3.42800000E+003 / PLOG / +1.00000000E+001 +1.35000000E+009 +9.33000000E-001 +5.17300000E+003 / PLOG / +1.00000000E+002 +2.24000000E+011 +3.57000000E-001 +8.00130000E+003 / PLOG / +1.00000000E+003 +6.01000000E+005 +2.09000000E+000 +7.89560000E+003 / C3H5-T+CH2O<=>C3H6+HCO +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 !\Author: WARNING !\Ref: FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346 \COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +1.11000000E+007 +1.09000000E+000 +1.80720000E+003 / PLOG / +1.00000000E-002 +2.47000000E+007 +9.93000000E-001 +1.99490000E+003 / PLOG / +1.00000000E-001 +2.47000000E+008 +7.04000000E-001 +2.59620000E+003 / PLOG / +1.00000000E+000 +1.42000000E+010 +2.09000000E-001 +3.93420000E+003 / PLOG / +1.00000000E+001 +3.45000000E+013 -7.26000000E-001 +6.94430000E+003 / PLOG / +1.00000000E+002 +3.31000000E+014 -8.66000000E-001 +1.09657000E+004 / PLOG / +1.00000000E+003 +1.65000000E+001 +3.17000000E+000 +9.39980000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+CH3O2<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+CH3O2<=>IC4H7O+CH3O +9.62000000E+017 -1.22800000E+000 +7.79800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +1.57600000E+010 +7.83000000E-001 -2.33000000E+003 / PLOG / +1.00000000E+000 +2.00000000E+013 -8.70000000E-002 -1.10000000E+001 / PLOG / +1.00000000E+001 +3.20000000E+018 -1.50300000E+000 +4.82400000E+003 / PLOG / +1.00000000E+002 +9.62000000E+017 -1.22800000E+000 +7.79800000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: QOOH<=>PRODUCTS !___________________________________________________________________________________________________________ IC3H5OOCH2<=>CH3COCH2+CH2O +1.41000000E+010 +0.00000000E+000 +1.00000000E+003 !\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING CHOIC3H6O<=>CH3CHCHO+CH2O +4.30000000E+012 +0.00000000E+000 +9.78000000E+003 !\Author: WARNING !\Ref: CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONOH !___________________________________________________________________________________________________________ IC4H8+OH<=>IC4H7OH+H +8.19000000E+002 +2.84000000E+000 +1.04810000E+004 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +2.67000000E+013 +5.00000000E-002 +1.06110000E+004 / PLOG / +1.00000000E-002 +2.75000000E+013 +5.00000000E-002 +1.06230000E+004 / PLOG / +1.30000000E-002 +2.87000000E+013 +4.00000000E-002 +1.06340000E+004 / PLOG / +2.50000000E-002 +1.59000000E+014 -1.60000000E-001 +1.11250000E+004 / PLOG / +1.00000000E-001 +3.10000000E+014 -2.20000000E-001 +1.14070000E+004 / PLOG / +1.31500000E-001 +3.78000000E+014 -2.40000000E-001 +1.14580000E+004 / PLOG / +1.00000000E+000 +9.15000000E+007 +1.42000000E+000 +1.00870000E+004 / PLOG / +1.00000000E+001 +3.66000000E+005 +2.14000000E+000 +1.04100000E+004 / PLOG / +1.00000000E+002 +8.19000000E+002 +2.84000000E+000 +1.04810000E+004 / IC4H8+OH<=>IC3H5OH+CH3 +3.30000000E-001 +3.70000000E+000 +3.66500000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +1.29000000E+006 +1.65000000E+000 +1.23300000E+003 / PLOG / +1.00000000E-002 +1.82000000E+004 +2.10000000E+000 +1.16200000E+003 / PLOG / +1.30000000E-002 +2.04000000E+003 +2.48000000E+000 +1.12800000E+003 / PLOG / +2.50000000E-002 +2.88000000E+002 +2.80000000E+000 +1.15200000E+003 / PLOG / +1.00000000E-001 +1.40000000E+001 +3.21000000E+000 +1.20800000E+003 / PLOG / +1.31500000E-001 +7.71000000E+000 +3.29000000E+000 +1.21600000E+003 / PLOG / +1.00000000E+000 +1.13000000E+004 +2.50000000E+000 +3.23800000E+003 / PLOG / +1.00000000E+001 +2.41000000E+019 -1.74000000E+000 +1.31070000E+004 / PLOG / +1.00000000E+002 +3.30000000E-001 +3.70000000E+000 +3.66500000E+003 / IC4H8+OH<=>SC4H7OH-I+H +4.46000000E-006 +5.03000000E+000 +4.13200000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: SINEAD, MOD 0509 KWZ PLOG / +1.30000000E-003 +3.47000000E+006 +1.53000000E+000 +4.28800000E+003 / PLOG / +1.00000000E-002 +1.08000000E+007 +1.34000000E+000 +4.57600000E+003 / PLOG / +1.30000000E-002 +9.76000000E+006 +1.33000000E+000 +4.58900000E+003 / PLOG / +2.50000000E-002 +5.14000000E+006 +1.36000000E+000 +4.59400000E+003 / PLOG / +1.00000000E-001 +3.13000000E+005 +1.69000000E+000 +4.60300000E+003 / PLOG / +1.31500000E-001 +1.39000000E+005 +1.80000000E+000 +4.60300000E+003 / PLOG / +1.00000000E+000 +1.03000000E+002 +2.83000000E+000 +4.53000000E+003 / PLOG / +1.00000000E+001 +3.40000000E-002 +3.89000000E+000 +4.39000000E+003 / PLOG / +1.00000000E+002 +4.46000000E-006 +5.03000000E+000 +4.13200000E+003 / IC4H8+OH<=>CH3COCH3+CH3 +5.45000000E-005 +4.22000000E+000 +1.14100000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +6.93000000E+005 +1.49000000E+000 -5.36000000E+002 / PLOG / +1.00000000E-002 +5.94000000E+003 +2.01000000E+000 -5.60000000E+002 / PLOG / +1.30000000E-002 +1.10000000E+003 +2.22000000E+000 -6.80000000E+002 / PLOG / +2.50000000E-002 +1.07000000E+002 +2.50000000E+000 -7.59000000E+002 / PLOG / +1.00000000E-001 +7.83000000E-001 +3.10000000E+000 -9.19000000E+002 / PLOG / +1.31500000E-001 +3.07000000E-001 +3.22000000E+000 -9.46000000E+002 / PLOG / +1.00000000E+000 +3.16000000E-004 +4.05000000E+000 -1.14400000E+003 / PLOG / +1.00000000E+001 +7.59000000E-006 +4.49000000E+000 -6.80000000E+002 / PLOG / +1.00000000E+002 +5.45000000E-005 +4.22000000E+000 +1.14100000E+003 / IC4H8+OH<=>IC4H8OH-IT +1.43000000E+048 -1.02300000E+001 +2.37720000E+004 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +2.30000000E+078 -2.07000000E+001 +3.24020000E+004 / PLOG / +1.30000000E-003 +6.41000000E+059 -1.58400000E+001 +1.15940000E+004 / PLOG / +1.00000000E-002 +2.74000000E+077 -2.00000000E+001 +3.38740000E+004 / PLOG / +1.00000000E-002 +7.28000000E+059 -1.55100000E+001 +1.28980000E+004 / PLOG / +1.30000000E-002 +1.07000000E+076 -1.95800000E+001 +3.28740000E+004 / PLOG / +1.30000000E-002 +2.79000000E+059 -1.53400000E+001 +1.29130000E+004 / PLOG / +2.50000000E-002 +3.68000000E+073 -1.87900000E+001 +3.13610000E+004 / PLOG / +2.50000000E-002 +2.65000000E+058 -1.49300000E+001 +1.29360000E+004 / PLOG / +1.00000000E-001 +1.04000000E+068 -1.70100000E+001 +2.79090000E+004 / PLOG / +1.00000000E-001 +1.35000000E+056 -1.40400000E+001 +1.29450000E+004 / PLOG / +1.32000000E-001 +7.23000000E+066 -1.66400000E+001 +2.71620000E+004 / PLOG / +1.32000000E-001 +3.98000000E+055 -1.38500000E+001 +1.28870000E+004 / PLOG / +1.00000000E+000 +1.95000000E+059 -1.41700000E+001 +2.30790000E+004 / PLOG / +1.00000000E+000 +1.55000000E+050 -1.20400000E+001 +1.14930000E+004 / PLOG / +1.00000000E+001 +7.58000000E+053 -1.22300000E+001 +2.29760000E+004 / PLOG / +1.00000000E+001 +6.41000000E+041 -9.35000000E+000 +8.92100000E+003 / PLOG / +1.00000000E+002 +1.43000000E+048 -1.02300000E+001 +2.37720000E+004 / PLOG / +1.00000000E+002 +2.30000000E+032 -6.31000000E+000 +6.08800000E+003 / IC4H8+OH<=>IC4H8OH-TI +7.65000000E+031 -6.31000000E+000 +6.08800000E+003 !\Author: WARNING !\Ref: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !\Comment: WARNING PLOG / +1.30000000E-003 +2.14000000E+059 -1.58400000E+001 +1.15940000E+004 / PLOG / +1.30000000E-003 +7.68000000E+077 -2.07000000E+001 +3.24020000E+004 / PLOG / +1.00000000E-002 +2.43000000E+059 -1.55100000E+001 +1.28980000E+004 / PLOG / +1.00000000E-002 +9.13000000E+076 -2.00000000E+001 +3.38740000E+004 / PLOG / +1.30000000E-002 +9.30000000E+058 -1.53400000E+001 +1.29130000E+004 / PLOG / +1.30000000E-002 +3.55000000E+075 -1.95800000E+001 +3.28740000E+004 / PLOG / +2.50000000E-002 +8.83000000E+057 -1.49300000E+001 +1.29360000E+004 / PLOG / +2.50000000E-002 +1.23000000E+073 -1.87900000E+001 +3.13610000E+004 / PLOG / +1.00000000E-001 +4.50000000E+055 -1.40400000E+001 +1.29450000E+004 / PLOG / +1.00000000E-001 +3.45000000E+067 -1.70100000E+001 +2.79090000E+004 / PLOG / +1.32000000E-001 +1.33000000E+055 -1.38500000E+001 +1.28870000E+004 / PLOG / +1.32000000E-001 +2.41000000E+066 -1.66400000E+001 +2.71620000E+004 / PLOG / +1.00000000E+000 +5.18000000E+049 -1.20400000E+001 +1.14930000E+004 / PLOG / +1.00000000E+000 +6.50000000E+058 -1.41700000E+001 +2.30790000E+004 / PLOG / +1.00000000E+001 +2.14000000E+041 -9.35000000E+000 +8.92100000E+003 / PLOG / +1.00000000E+001 +2.53000000E+053 -1.22300000E+001 +2.29760000E+004 / PLOG / +1.00000000E+002 +7.65000000E+031 -6.31000000E+000 +6.08800000E+003 / PLOG / +1.00000000E+002 +4.78000000E+047 -1.02300000E+001 +2.37720000E+004 / IC3H5CO=IC3H4CHO-A +3.65000000E+005 +1.98000000E+000 +3.51420000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H4CHO-A+HO2=OVCC(VC)COJ+OH +4.81000000E+017 -1.22800000E+000 +7.79800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +7.98000000E+009 +7.83000000E-001 -2.33000000E+003 / PLOG / +1.00000000E+000 +1.01000000E+013 -8.70000000E-002 -1.10000000E+001 / PLOG / +1.00000000E+001 +1.61000000E+018 -1.50300000E+000 +4.82400000E+003 / PLOG / +1.00000000E+002 +4.81000000E+017 -1.22800000E+000 +7.79800000E+003 / !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: IC4H8 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H8-1 !\MECHCOMMENTS: PC4H9O AND SC4H9O MOVED TO N-BUTANE MECHANISM !\MECHCOMMENTS: IF SIMULATING BUTENE, OR ANY MECHANISM THAT IS DEPENDENT ON BUTENE, DON'T REMOVE BUTANOL !\MECHCOMMENTS: PC4H8OH-1: THIS SPECIES HAS NO FORMATION PATHWAYS IN THE MODEL, IT SHOULD BE REMOVED, MAYBE THIS IS A PART OF THE BUTANOL CHEMISTRY !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+CH3(+M)<=>C4H8-1(+M) +1.00000000E+014 -3.20000000E-001 -2.62300000E+002 !\Author: WARNING !\Ref: YIJUN ZHANG ET AL. COMBUSTION AND FLAME 159(2012) 905 C917 !\Comment: WARNING LOW / +3.91000000E+060 -1.28100000E+001 +6.25000000E+003 / TROE / +1.04000000E-001 +1.60600000E+003 +6.00000000E+004 +6.11840000E+003 / AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C2H5+C2H3(+M)<=>C4H8-1(+M) +1.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: YIJUN ZHANG ET AL. COMBUSTION AND FLAME 159(2012) 905 C917 !\Comment: WARNING LOW / +1.55000000E+056 -1.17900000E+001 +8.98450000E+003 / TROE / +1.98000000E-001 +2.27790000E+003 +6.00000000E+004 +5.72320000E+003 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / CH4 / +2.0000 / H2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C4H71-4+H(+M)<=>C4H8-1(+M) +3.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: YIJUN ZHANG ET AL. COMBUSTION AND FLAME 159(2012) 905 C917 !\Comment: WARNING LOW / +3.01000000E+048 -9.32000000E+000 +5.83360000E+003 / TROE / +4.98000000E-001 +1.31400000E+003 +1.31400000E+003 +5.00000000E+004 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / CH4 / +2.0000 / H2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C4H8-1=C4H71-3+H +5.83000000E+026 -3.58600000E+000 +9.05160000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +1.59000000E+062 -1.53880000E+001 +9.83900000E+004 / PLOG / +1.00000000E-002 +2.86000000E+063 -1.53410000E+001 +1.01589000E+005 / PLOG / +1.00000000E-001 +3.25000000E+064 -1.52550000E+001 +1.05036000E+005 / PLOG / +1.00000000E+000 +1.35000000E+057 -1.27760000E+001 +1.03861000E+005 / PLOG / +1.00000000E+001 +1.63000000E+042 -8.19900000E+000 +9.78930000E+004 / PLOG / +1.00000000E+002 +5.83000000E+026 -3.58600000E+000 +9.05160000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H8-1+H<=>C4H71-1+H2 +2.63000000E+004 +2.83000000E+000 +1.20500000E+004 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING DUP C4H8-1+H<=>C4H71-1+H2 +2.23000000E+004 +2.85000000E+000 +1.17100000E+004 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING DUP C4H8-1+O<=>C4H71-1+OH +1.20000000E+011 +7.00000000E-001 +8.95910000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING C4H8-1+H<=>C4H71-2+H2 +2.37000000E+004 +2.85000000E+000 +8.91700000E+003 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING C4H8-1+O<=>C4H71-2+OH +6.03000000E+010 +7.00000000E-001 +7.63200000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING C4H8-1+H<=>C4H71-3+H2 +2.42000000E+003 +3.05000000E+000 +1.99500000E+003 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING C4H8-1+O<=>C4H71-3+OH +1.75000000E+011 +7.00000000E-001 +5.88400000E+003 !\Author: WARNING !\Ref: IN ARAMCO !\Comment: WARNING C4H8-1+CH3O2<=>C4H71-3+CH3O2H +2.70000000E+004 +7.00000000E-001 +5.88400000E+003 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING C4H8-1+CH3O<=>C4H71-3+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING C4H8-1+CH3CO3<=>C4H71-3+CH3CO3H +1.00000000E+011 +0.00000000E+000 +8.00000000E+003 !\Author: WARNING !\Ref: IN ARAMCO(DECHAUX, J.C., OXID. COMM. 2, 95(1981)) !\Comment: WARNING C4H8-1+C3H5-A<=>C4H71-3+C3H6 +7.90000000E+010 +0.00000000E+000 +1.24000000E+004 !\Author: WARNING !\Ref: IN ARAMCO(DECHAUX, J.C., OXID. COMM. 2, 95(1981)) !\Comment: WARNING C4H8-1+C2H5O2<=>C4H71-3+C2H5O2H +1.40000000E+012 +0.00000000E+000 +1.49000000E+004 !\Author: WARNING !\Ref: IN ARAMCO(ALLARA, D. L. AND EDELSON, D., INT. J. CHEM. KINET. 7, 479(1975).) !\Comment: WARNING C4H8-1+H<=>C4H71-4+H2 +3.84000000E+004 +2.87000000E+000 +6.61100000E+003 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING C4H8-1+O<=>C4H71-4+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C4H10+O<=>PC4H9+OH !\Comment: WARNING C4H8-1+CH3O2<=>C4H71-4+CH3O2H +2.38000000E+003 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING C4H8-1+CH3O<=>C4H71-4+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING !C4H8-1+CH3<=>C4H71-1+CH4 +1.3480000E+000 +3.5000000E+000 +1.2850000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 C4H8-1+CH3<=>C4H71-1+CH4 7.19E+02 2.938 13913!SN !C4H8-1+CH3<=>C4H71-2+CH4 +8.4000000E-001 +3.5000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 C4H8-1+CH3<=>C4H71-2+CH4 8.15E+05 1.87 13790.0!SN C4H8-1+CH3<=>C4H71-3+CH4 +1.69400000E+002 +3.12000000E+000 +5.78000000E+003 !\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING C4H8-1+CH3<=>C4H71-4+CH4 +5.40000000E+002 +3.01000000E+000 +1.08000000E+004 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING C4H8-1+HO2<=>C4H71-1+H2O2 +9.57000000E+002 +3.05900000E+000 +2.07986000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING C4H8-1+HO2<=>C4H71-2+H2O2 +1.56000000E+004 +2.82000000E+000 +2.44279000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING C4H8-1+HO2<=>C4H71-3+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: WARNING !\Ref: JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218 C10225 !\Comment: *2 C4H8-1+HO2<=>C4H71-4+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C4H8-1+O2<=>C4H71-1+HO2 +2.00000000E+013 +0.00000000E+000 +6.22700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H8-1+O2<=>C4H71-2+HO2 +1.00000000E+013 +0.00000000E+000 +5.87700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H8-1+O2<=>C4H71-3+HO2 +4.88000000E+001 +3.48000000E+000 +3.48000000E+004 !\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C4H8-1+O2<=>C4H71-4+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H8-1+OH<=>C4H71-1+H2O +6.93000000E+006 +1.92000000E+000 +4.96204000E+003 !\Author: WARNING !\Ref: SUBITH S. VASU ET AL. J. PHYS. CHEM. A 2011, 115, 2549 C2556 !\Comment: WARNING C4H8-1+OH<=>C4H71-2+H2O +3.00000000E+006 +1.97000000E+000 +2.84766000E+003 !\Author: WARNING !\Ref: SUBITH S. VASU ET AL. J. PHYS. CHEM. A 2011, 115, 2549 C2556 !\Comment: WARNING C4H8-1+OH<=>C4H71-3+H2O +1.61600000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING C4H8-1+OH<=>C4H71-4+H2O +1.36600000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H8-1 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H6-1 !\MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ /YL WORK !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3+CH3=C4H6-1 +3.14000000E+021 -2.43000000E+000 +3.49500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.94700000E-002 +9.66000000E+049 -1.13800000E+001 +1.32100000E+004 / PLOG / +7.89500000E-002 +8.14000000E+047 -1.07000000E+001 +1.26900000E+004 / PLOG / +1.57900000E-001 +4.36000000E+045 -9.96000000E+000 +1.20500000E+004 / PLOG / +3.15800000E-001 +1.57000000E+043 -9.17000000E+000 +1.13200000E+004 / PLOG / +1.00000000E+000 +6.76000000E+038 -7.79000000E+000 +9.90300000E+003 / PLOG / +3.16200000E+000 +1.79000000E+034 -6.36000000E+000 +8.31400000E+003 / PLOG / +1.00000000E+001 +4.76000000E+029 -4.94000000E+000 +6.64300000E+003 / PLOG / +3.16200000E+001 +2.22000000E+025 -3.61000000E+000 +4.99900000E+003 / PLOG / +1.00000000E+002 +3.14000000E+021 -2.43000000E+000 +3.49500000E+003 / C4H6-1<=>C2H+C2H5 +3.80630000E+021 -1.33260000E+000 +1.25460000E+005 !\Author: KPS !\Ref: N/A !\Comment: ESTIMATE OF 2E+13 0.0 0.0 IN REVERSE C4H6-1<=>C4H5-1+H +2.08790000E+016 -1.35000000E-001 +1.32430000E+005 !\Author: YS !\Ref: N/A !\Comment: ESTIMATE OF 2E+13 0.0 0.0 IN REVERSE C4H6-1<=>C4H5-3+H +1.32770000E+018 -6.03300000E-001 +9.80310000E+004 !\Author: YS !\Ref: N/A !\Comment: ESTIMATE OF 2E+13 0.0 0.0 IN REVERSE C4H6-1<=>C4H5-4+H +2.09730000E+030 -5.47140000E+000 +1.09460000E+005 !\Author: YS !\Ref: N/A !\Comment: ESTIMATE OF 2E+13 0.0 0.0 IN REVERSE !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ C4H71-3=C4H6+H +1.33000000E+052 -1.07500000E+001 +7.43500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.38000000E+068 -1.66600000E+001 +7.06100000E+004 / PLOG / +1.00000000E-002 +4.87000000E+041 -9.36000000E+000 +5.49300000E+004 / PLOG / +1.00000000E-001 +2.04000000E+065 -1.54700000E+001 +7.18500000E+004 / PLOG / +1.00000000E-001 +2.09000000E+035 -7.16000000E+000 +5.36700000E+004 / PLOG / +1.00000000E+000 +1.25000000E+062 -1.42000000E+001 +7.32000000E+004 / PLOG / +1.00000000E+000 +7.81000000E+029 -5.28000000E+000 +5.26000000E+004 / PLOG / +1.00000000E+001 +1.06000000E+060 -1.32700000E+001 +7.57400000E+004 / PLOG / +1.00000000E+001 +5.46000000E+024 -3.52000000E+000 +5.15500000E+004 / PLOG / +1.00000000E+002 +1.33000000E+052 -1.07500000E+001 +7.43500000E+004 / PLOG / +1.00000000E+002 +1.59000000E+019 -1.67000000E+000 +5.02200000E+004 / C4H6+H=C2H4+C2H3 +1.34000000E+034 -5.15000000E+000 +3.53200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.35000000E+073 -1.55800000E+001 +8.00800000E+004 / PLOG / +1.00000000E-002 +1.20000000E+025 -3.06000000E+000 +1.63900000E+004 / PLOG / +1.00000000E-001 +6.57000000E+040 -7.68000000E+000 +2.59300000E+004 / PLOG / +1.00000000E-001 +1.04000000E+014 +2.40000000E-001 +1.38000000E+004 / PLOG / +1.00000000E+000 +1.88000000E+040 -7.28000000E+000 +2.94200000E+004 / PLOG / +1.00000000E+000 +1.19000000E+010 +1.38000000E+000 +1.36300000E+004 / PLOG / +1.00000000E+001 +9.18000000E+035 -5.82000000E+000 +3.13600000E+004 / PLOG / +1.00000000E+001 +1.16000000E+008 +1.82000000E+000 +1.37200000E+004 / PLOG / +1.00000000E+002 +1.34000000E+034 -5.15000000E+000 +3.53200000E+004 / PLOG / +1.00000000E+002 +2.83000000E+000 +4.12000000E+000 +1.25000000E+004 / C4H6+H=C4H612+H +4.10000000E+013 +5.42000000E-001 +2.08940000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.10000000E+033 -6.16000000E+000 +2.38500000E+004 / PLOG / +1.00000000E-002 +2.65000000E+014 +1.20000000E-001 +1.70200000E+004 / PLOG / +1.00000000E-001 +1.95000000E+035 -6.20000000E+000 +2.71900000E+004 / PLOG / +1.00000000E-001 +6.37000000E+013 +3.30000000E-001 +1.79800000E+004 / PLOG / +1.00000000E+000 +3.23000000E+034 -5.68000000E+000 +3.01300000E+004 / PLOG / +1.00000000E+000 +6.98000000E+009 +1.48000000E+000 +1.77600000E+004 / PLOG / +1.00000000E+001 +4.10000000E+013 +5.42000000E-001 +2.08940000E+004 / PLOG / 1.00E+02 7.87E+21 -1.670 30680 / PLOG / 1.00E+02 4.56E+12 -0.010 19300 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 8.7%, 21.5% C4H6+H=C4H6-2+H 4.0630E+22 -2.40 3.5730E+04 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.00000000E+042 -9.77000000E+000 +2.81100000E+004 / PLOG / +1.00000000E-002 +4.28000000E+009 +9.20000000E-001 +1.71400000E+004 / PLOG / +1.00000000E-001 +2.71000000E+035 -7.03000000E+000 +2.88200000E+004 / PLOG / +1.00000000E-001 +8.43000000E+011 +3.10000000E-001 +1.98800000E+004 / PLOG / +1.00000000E+000 +1.95000000E+033 -5.97000000E+000 +3.18900000E+004 / PLOG / +1.00000000E+000 +1.81000000E+010 +8.50000000E-001 +2.16400000E+004 / PLOG / +1.00000000E+001 +7.64000000E+033 -5.84000000E+000 +3.70000000E+004 / PLOG / +1.00000000E+001 +2.39000000E+006 +1.97000000E+000 +2.27200000E+004 / !PLOG / +1.00000000E+002 -1.16000000E+011 +1.69000000E+000 +4.20200000E+004 / !PLOG / +1.00000000E+002 +3.63000000E-006 +6.08000000E+000 +2.34300000E+004 / PLOG / +1.00000000E+002 4.0630E+22 -2.40 3.5730E+04 / !FIT BTW. 500 AND 2000 K WITH MAE OF 30.0% C4H6+H=C4H6-1+H +9.82000000E+008 +1.82000000E+000 +3.14400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.92000000E+014 -1.40000000E-001 +2.54100000E+004 / PLOG / +1.00000000E-002 +3.01000000E+016 -1.05000000E+000 +2.09500000E+004 / PLOG / +1.00000000E-001 +3.13000000E+038 -7.79000000E+000 +3.14100000E+004 / PLOG / +1.00000000E-001 +4.36000000E+013 +0.00000000E+000 +2.24300000E+004 / PLOG / +1.00000000E+000 +2.46000000E+034 -6.07000000E+000 +3.41700000E+004 / PLOG / +1.00000000E+000 +9.85000000E+008 +1.40000000E+000 +2.32000000E+004 / PLOG / +1.00000000E+001 +1.03000000E+038 -6.83000000E+000 +4.12700000E+004 / PLOG / +1.00000000E+001 +1.63000000E+005 +2.52000000E+000 +2.44400000E+004 / PLOG / +1.00000000E+002 +9.82000000E+008 +1.82000000E+000 +3.14400000E+004 / PLOG / +1.00000000E+002 +5.52000000E+002 +3.10000000E-001 +1.63700000E+004 / C4H6+H=C3H4-A+CH3 8.7800E+03 3.26 2.7130E+04 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.56000000E+022 -2.98000000E+000 +2.03700000E+004 / PLOG / +1.00000000E-002 +3.73000000E+022 -2.49000000E+000 +3.01300000E+004 / PLOG / +1.00000000E-001 +7.30000000E+076 -1.69700000E+001 +9.16500000E+004 / PLOG / +1.00000000E-001 +1.65000000E+025 -3.50000000E+000 +2.40600000E+004 / PLOG / +1.00000000E+000 +1.87000000E+029 -4.50000000E+000 +2.96400000E+004 / PLOG / +1.00000000E+000 +1.17000000E+127 -4.01000000E+001 +4.21400000E+004 / PLOG / +1.00000000E+001 +1.32000000E+041 -7.75000000E+000 +4.08700000E+004 / PLOG / +1.00000000E+001 +3.39000000E+005 +2.32000000E+000 +2.20800000E+004 / !PLOG / +1.00000000E+002 -1.48000000E+010 +8.80000000E-001 +2.51400000E+004 / !PLOG / +1.00000000E+002 +5.78000000E-002 +4.68000000E+000 +2.23300000E+004 / PLOG / +1.00000000E+002 8.7800E+03 3.26 2.7130E+04 / !FIT BTW. 500 AND 3000 K WITH MAE OF 10% H+C4H6=CH3+C3H4-P 4.0000e+12 0.000 7000.00!mILANO,2*A C4H6+H=C2H5+C2H2 +3.40000000E+011 +9.70000000E-001 +3.09700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.75000000E+023 -3.41000000E+000 +2.18800000E+004 / PLOG / +1.00000000E-002 +1.37000000E+019 -1.58000000E+000 +2.73200000E+004 / PLOG / +1.00000000E-001 +2.77000000E+025 -3.64000000E+000 +2.50700000E+004 / PLOG / +1.00000000E-001 +9.24000000E+040 -7.36000000E+000 +5.39700000E+004 / PLOG / +1.00000000E+000 +7.47000000E+026 -3.85000000E+000 +2.92600000E+004 / PLOG / +1.00000000E+000 +5.40000000E+017 -4.02000000E+000 +1.60300000E+004 / PLOG / +1.00000000E+001 +5.66000000E+039 -7.44000000E+000 +4.04200000E+004 / PLOG / +1.00000000E+001 +3.80000000E+007 +1.73000000E+000 +2.39400000E+004 / PLOG / +1.00000000E+002 +3.40000000E+011 +9.70000000E-001 +3.09700000E+004 / PLOG / +1.00000000E+002 +9.49000000E+004 -5.00000000E-001 +1.56300000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ C4H8-1+H<=>C2H4+C2H5 +7.02000000E+032 -5.22000000E+000 +3.17540000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +2.55000000E+006 +1.93000000E+000 +5.56400000E+003 / PLOG / +1.00000000E-003 +3.45000000E+007 +1.81000000E+000 +2.26300000E+003 / PLOG / +1.00000000E-002 +5.56000000E+006 +1.83000000E+000 +5.80200000E+003 / PLOG / +1.00000000E-002 +8.06000000E+007 +1.71000000E+000 +2.52200000E+003 / PLOG / +1.00000000E-001 +1.21000000E+009 +1.18000000E+000 +7.47200000E+003 / PLOG / +1.00000000E-001 +1.18000000E+010 +1.10000000E+000 +4.07700000E+003 / PLOG / +1.00000000E+000 +9.47000000E+016 -1.03000000E+000 +1.34130000E+004 / PLOG / +1.00000000E+000 +6.02000000E+015 -4.90000000E-001 +8.45200000E+003 / PLOG / +1.00000000E+001 +4.50000000E+028 -4.24000000E+000 +2.36180000E+004 / PLOG / +1.00000000E+001 +7.58000000E+021 -2.14000000E+000 +1.42450000E+004 / PLOG / +1.00000000E+002 +7.02000000E+032 -5.22000000E+000 +3.17540000E+004 / PLOG / +1.00000000E+002 +2.29000000E+021 -1.87000000E+000 +1.72430000E+004 / C4H8-1+H<=>C3H6+CH3 +1.32000000E+020 -1.46000000E+000 +1.53830000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +7.83000000E+009 +1.17000000E+000 +1.44200000E+003 / PLOG / +1.00000000E-003 +1.80000000E+006 +1.76000000E+000 +5.90000000E+003 / PLOG / +1.00000000E-002 +3.39000000E+010 +1.00000000E+000 +1.89500000E+003 / PLOG / +1.00000000E-002 +3.46000000E+006 +1.68000000E+000 +6.10000000E+003 / PLOG / +1.00000000E-001 +4.02000000E+008 +1.10000000E+000 +7.57400000E+003 / PLOG / +1.00000000E-001 +3.70000000E+013 +1.40000000E-001 +4.12700000E+003 / PLOG / +1.00000000E+000 +4.57000000E+019 -1.54000000E+000 +9.06100000E+003 / PLOG / +1.00000000E+000 +1.21000000E+016 -9.90000000E-001 +1.31750000E+004 / PLOG / +1.00000000E+001 +8.57000000E+023 -2.66000000E+000 +1.41400000E+004 / PLOG / +1.00000000E+001 +7.14000000E+027 -4.23000000E+000 +2.33190000E+004 / PLOG / +1.00000000E+002 +1.32000000E+020 -1.46000000E+000 +1.53830000E+004 / PLOG / +1.00000000E+002 +1.00000000E+033 -5.49000000E+000 +3.19220000E+004 / C4H8-1+H<=>PC4H9 +1.44000000E+037 -7.21000000E+000 +2.48960000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +1.35000000E+015 -2.81000000E+000 +1.57000000E+003 / PLOG / +1.00000000E-003 +4.33000000E+020 -4.16000000E+000 -2.63000000E+002 / PLOG / +1.00000000E-002 +5.20000000E+016 -2.97000000E+000 +1.99200000E+003 / PLOG / +1.00000000E-002 +1.78000000E+022 -4.33000000E+000 +1.86000000E+002 / PLOG / +1.00000000E-001 +1.91000000E+021 -3.97000000E+000 +4.63600000E+003 / PLOG / +1.00000000E-001 +1.98000000E+026 -5.18000000E+000 +2.51800000E+003 / PLOG / +1.00000000E+000 +1.90000000E+031 -6.46000000E+000 +1.19680000E+004 / PLOG / +1.00000000E+000 +3.78000000E+032 -6.63000000E+000 +7.26500000E+003 / PLOG / +1.00000000E+001 +2.10000000E+040 -8.60000000E+000 +2.10580000E+004 / PLOG / +1.00000000E+001 +8.79000000E+034 -6.91000000E+000 +1.09520000E+004 / PLOG / +1.00000000E+002 +1.44000000E+037 -7.21000000E+000 +2.48960000E+004 / PLOG / +1.00000000E+002 +7.80000000E+028 -4.79000000E+000 +1.03550000E+004 / C4H8-1+H<=>SC4H9 +1.37000000E+026 -3.79000000E+000 +8.01200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +4.07000000E+022 -4.51000000E+000 -7.71000000E+002 / PLOG / +1.00000000E-003 +3.52000000E+012 -2.15000000E+000 +1.46600000E+003 / PLOG / +1.00000000E-002 +3.90000000E+024 -4.78000000E+000 -3.40000000E+001 / PLOG / +1.00000000E-002 +1.02000000E+014 -2.28000000E+000 +1.79900000E+003 / PLOG / +1.00000000E-001 +2.03000000E+029 -5.81000000E+000 +2.97000000E+003 / PLOG / +1.00000000E-001 +1.16000000E+018 -3.13000000E+000 +4.04900000E+003 / PLOG / +1.00000000E+000 +3.53000000E+034 -6.95000000E+000 +7.52500000E+003 / PLOG / +1.00000000E+000 +5.22000000E+027 -5.53000000E+000 +1.09630000E+004 / PLOG / +1.00000000E+001 +1.19000000E+034 -6.42000000E+000 +9.81000000E+003 / PLOG / +1.00000000E+001 +4.33000000E+037 -7.92000000E+000 +2.03540000E+004 / PLOG / +1.00000000E+002 +1.37000000E+026 -3.79000000E+000 +8.01200000E+003 / PLOG / +1.00000000E+002 +2.22000000E+036 -7.06000000E+000 +2.52030000E+004 / C4H8-2+H<=>C2H4+C2H5 +5.15000000E+033 -5.39000000E+000 +3.26010000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +8.96000000E+006 +1.86000000E+000 +6.20900000E+003 / PLOG / +1.00000000E-002 +1.92000000E+007 +1.77000000E+000 +6.44300000E+003 / PLOG / +1.00000000E-001 +3.97000000E+009 +1.11000000E+000 +8.09700000E+003 / PLOG / +1.00000000E+000 +3.01000000E+017 -1.09000000E+000 +1.40230000E+004 / PLOG / +1.00000000E+001 +1.88000000E+029 -4.33000000E+000 +2.42970000E+004 / PLOG / +1.00000000E+002 +5.15000000E+033 -5.39000000E+000 +3.26010000E+004 / C4H8-2+H<=>C3H6+CH3 +1.23000000E+020 -1.35000000E+000 +1.57620000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +6.39000000E+009 +1.29000000E+000 +1.83400000E+003 / PLOG / +1.00000000E-002 +2.60000000E+010 +1.12000000E+000 +2.26700000E+003 / PLOG / +1.00000000E-001 +2.48000000E+013 +2.90000000E-001 +4.45600000E+003 / PLOG / +1.00000000E+000 +2.91000000E+019 -1.39000000E+000 +9.36500000E+003 / PLOG / +1.00000000E+001 +6.13000000E+023 -2.53000000E+000 +1.44630000E+004 / PLOG / +1.00000000E+002 +1.23000000E+020 -1.35000000E+000 +1.57620000E+004 / C4H8-2+H<=>PC4H9 +5.17000000E+036 -6.98000000E+000 +2.50630000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +3.90000000E+014 -2.55000000E+000 +1.72900000E+003 / PLOG / +1.00000000E-002 +1.41000000E+016 -2.71000000E+000 +2.13300000E+003 / PLOG / +1.00000000E-001 +4.31000000E+020 -3.69000000E+000 +4.71900000E+003 / PLOG / +1.00000000E+000 +4.03000000E+030 -6.17000000E+000 +1.20200000E+004 / PLOG / +1.00000000E+001 +5.19000000E+039 -8.33000000E+000 +2.11370000E+004 / PLOG / +1.00000000E+002 +5.17000000E+036 -6.98000000E+000 +2.50630000E+004 / C4H8-2+H<=>SC4H9 +3.27000000E+025 -3.51000000E+000 +8.14500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +8.34000000E+021 -4.21000000E+000 -6.02000000E+002 / PLOG / +1.00000000E-002 +6.79000000E+023 -4.46000000E+000 +8.20000000E+001 / PLOG / +1.00000000E-001 +2.85000000E+028 -5.47000000E+000 +3.00300000E+003 / PLOG / +1.00000000E+000 +5.45000000E+033 -6.61000000E+000 +7.55900000E+003 / PLOG / +1.00000000E+001 +2.33000000E+033 -6.11000000E+000 +9.89300000E+003 / PLOG / +1.00000000E+002 +3.27000000E+025 -3.51000000E+000 +8.14500000E+003 / !DONG 0403!C4H8-1+H<=>C4H8-2+H +1.0000000E+000 +1.0000000E+000 +1.0000000E+000 !\AUTHOR: !\REF: !\COMMENT: QRRK /MSC ANALYSIS WITH CHEMDIS !DONG 0403!PLOG / +1.0000000E-003 +2.9800000E+007 +1.8600000E+000 +3.5750000E+003 / !DONG 0403!PLOG / +1.0000000E-003 +1.5500000E+004 +2.3200000E+000 +7.0490000E+003 / !DONG 0403!PLOG / +1.0000000E-002 +6.1100000E+007 +1.7700000E+000 +3.7940000E+003 / !DONG 0403!PLOG / +1.0000000E-002 +2.3600000E+004 +2.2700000E+000 +7.1770000E+003 / !DONG 0403!PLOG / +1.0000000E-001 +4.7800000E+009 +1.2400000E+000 +5.1520000E+003 / !DONG 0403!PLOG / +1.0000000E-001 +6.6000000E+005 +1.8600000E+000 +8.2010000E+003 / !DONG 0403!PLOG / +1.0000000E+000 +1.0200000E+015 -2.5000000E-001 +9.2330000E+003 / !DONG 0403!PLOG / +1.0000000E+000 +1.1500000E+012 +1.1000000E-001 +1.2789000E+004 / !DONG 0403!PLOG / +1.0000000E+001 +6.5100000E+020 -1.8200000E+000 +1.4806000E+004 / !DONG 0403!PLOG / +1.0000000E+001 +8.8000000E+023 -3.1700000E+000 +2.2546000E+004 / !DONG 0403!PLOG / +1.0000000E+002 +4.4400000E+019 -1.3700000E+000 +1.7409000E+004 / !DONG 0403!PLOG / +1.0000000E+002 +3.7200000E+031 -5.1600000E+000 +3.2234000E+004 / C4H8-1+H<=>C4H8-2+H +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 !C5H10-1+H<=>C5H10-2+H, Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +1.13970471E+006 +2.19098257E+000 +4.47777098E+003 / ! Mean Error = 0.34 Max Error = 0.70 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E-001 +5.35017843E+011 +5.65128682E-001 +8.08622420E+003 / ! Mean Error = 1.78 Max Error = 3.75 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+000 +2.01661348E+019 -1.55491233E+000 +1.38675893E+004 / ! Mean Error = 1.61 Max Error = 3.12 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+001 +5.76162919E+017 -9.35851505E-001 +1.63693033E+004 / ! Mean Error = 6.71 Max Error = 16.88 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+002 +6.37751035E+002 +3.56897570E+000 +1.22710156E+004 / ! Mean Error = 11.31 Max Error = 29.46 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+003 +1.21970567E-014 +8.42230129E+000 +6.17748467E+003 / ! Mean Error = 7.26 Max Error = 22.84 Tmin= 500.00 TMax= 1500.00 SC4H9<=>PC4H9 +6.02000000E+045 -1.00700000E+001 +5.33990000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +9.60000000E+037 -1.10400000E+001 +3.88400000E+004 / PLOG / +1.00000000E-002 +6.05000000E+040 -1.12600000E+001 +3.94610000E+004 / PLOG / +1.00000000E-001 +1.64000000E+047 -1.24900000E+001 +4.31120000E+004 / PLOG / +1.00000000E+000 +6.53000000E+055 -1.42700000E+001 +5.03510000E+004 / PLOG / +1.00000000E+001 +2.13000000E+056 -1.37100000E+001 +5.48660000E+004 / PLOG / +1.00000000E+002 +6.02000000E+045 -1.00700000E+001 +5.33990000E+004 / PC4H9<=>C2H4+C2H5 +1.48000000E+029 -4.71000000E+000 +3.59500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +3.44000000E+034 -8.10000000E+000 +2.83970000E+004 / PLOG / +1.00000000E-002 +1.11000000E+039 -9.05000000E+000 +3.18910000E+004 / PLOG / +1.00000000E-001 +7.74000000E+042 -9.78000000E+000 +3.57710000E+004 / PLOG / +1.00000000E+000 +7.47000000E+043 -9.67000000E+000 +3.87220000E+004 / PLOG / +1.00000000E+001 +2.06000000E+039 -7.97000000E+000 +3.89550000E+004 / PLOG / +1.00000000E+002 +1.48000000E+029 -4.71000000E+000 +3.59500000E+004 / PC4H9<=>C3H6+CH3 +2.23000000E+042 -8.68000000E+000 +5.66010000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +3.71000000E+025 -5.81000000E+000 +3.49650000E+004 / PLOG / +1.00000000E-002 +1.85000000E+027 -6.01000000E+000 +3.54810000E+004 / PLOG / +1.00000000E-001 +2.46000000E+032 -7.16000000E+000 +3.86370000E+004 / PLOG / +1.00000000E+000 +2.05000000E+042 -9.61000000E+000 +4.64150000E+004 / PLOG / +1.00000000E+001 +4.98000000E+048 -1.09700000E+001 +5.44560000E+004 / PLOG / +1.00000000E+002 +2.23000000E+042 -8.68000000E+000 +5.66010000E+004 / SC4H9<=>C2H4+C2H5 +9.94000000E+042 -8.70000000E+000 +6.12030000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +8.30000000E+025 -5.75000000E+000 +3.93430000E+004 / PLOG / +1.00000000E-002 +4.12000000E+027 -5.94000000E+000 +3.98590000E+004 / PLOG / +1.00000000E-001 +5.57000000E+032 -7.10000000E+000 +4.30290000E+004 / PLOG / +1.00000000E+000 +4.54000000E+042 -9.54000000E+000 +5.08390000E+004 / PLOG / +1.00000000E+001 +1.06000000E+049 -1.09000000E+001 +5.88990000E+004 / PLOG / +1.00000000E+002 +9.94000000E+042 -8.70000000E+000 +6.12030000E+004 / SC4H9<=>C3H6+CH3 +4.79000000E+026 -4.01000000E+000 +3.68980000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: QRRK /MSC ANALYSIS WITH CHEMDIS PLOG / +1.00000000E-003 +2.89000000E+040 -9.76000000E+000 +3.36010000E+004 / PLOG / +1.00000000E-002 +1.80000000E+044 -1.05000000E+001 +3.70070000E+004 / PLOG / +1.00000000E-001 +2.51000000E+046 -1.07300000E+001 +4.02370000E+004 / PLOG / +1.00000000E+000 +4.74000000E+044 -9.85000000E+000 +4.18410000E+004 / PLOG / +1.00000000E+001 +3.79000000E+037 -7.44000000E+000 +4.06040000E+004 / PLOG / +1.00000000E+002 +4.79000000E+026 -4.01000000E+000 +3.68980000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\O !___________________________________________________________________________________________________________ C4H8-1+O<=>NC3H7+HCO +7.45000000E+006 +1.88000000E+000 +1.83000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING C4H8-1+O=>CH2CO+C2H5+H +3.05000000E+006 +1.88000000E+000 +1.83000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING C4H8-1+O=>C2H5CHCO+H+H +3.05000000E+006 +1.88000000E+000 +1.83000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ C4H8-1+OH<=>PC4H8OH-2 +5.58000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +1.65000000E+039 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +5.58000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +2.55000000E+063 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +2.57000000E+026 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +2.90000000E+072 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +2.33000000E+023 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +2.30000000E+026 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +4.47000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +1.24000000E+025 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +6.87000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +5.58000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +1.48000000E+021 -2.39000000E+000 +5.54300000E+003 / C4H8-1+OH<=>SC4H8OH-1 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +5.50000000E+038 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +1.86000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +8.50000000E+062 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +8.55000000E+025 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +9.65000000E+071 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +7.75000000E+022 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +7.65000000E+025 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +1.49000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +4.12000000E+024 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +2.29000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +4.92000000E+020 -2.39000000E+000 +5.54300000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C4H71-4+O2<=>C4H6+HO2 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !JET SURF 2.0, ADD 2505 KWZ !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>RO2 !___________________________________________________________________________________________________________ C4H71-3+O2<=>C4H71-3O2 +9.14000000E+002 +2.17900000E+000 -2.20000000E+003 !\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING C4H71-3+O2<=>C4H72-1O2 +4.57000000E+002 +2.17900000E+000 -2.20000000E+003 !\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O<=>PRODUCTS !___________________________________________________________________________________________________________ C4H71-3+O<=>C2H3CHO+CH3 +6.03000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: IN ARAMCO(ESTIMATE) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C4H71-3+HO2<=>C4H7O2-1+OH +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.88500000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.46500000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / C4H71-3+HO2<=>SC3H5CHO+H2O +2.53500000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +5.45000000E-001 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +3.17500000E+001 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +3.02500000E+005 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +1.55000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +2.53500000E-005 +4.59000000E+000 +9.27500000E+002 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C4H71-3+HO2<=>C4H71-O+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C4H71-3+HO2<=>C2H3COCH3+H2O +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+000 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +6.35000000E+001 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +6.05000000E+005 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +3.10000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C4H71-4+HO2<=>C4H7O1-4+OH +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H71-4+CH3O2<=>C4H7O1-4+CH3O +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ C4H71-O<=>AC3H5OCH2 +1.35000000E+018 -1.73000000E+000 +1.73865000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C4H71-O<=>CH2CH2COCH3 +1.67000000E+021 -2.74000000E+000 +2.03377000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING AC3H5OCH2<=>CH2CH2COCH3 +2.51000000E+020 -2.63000000E+000 +2.92884000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C4H7O2-1<=>SC3H5OCH2-1 +1.35000000E+018 -1.73000000E+000 +1.73865000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C4H7O2-1<=>C3H6CHO-2 +1.67000000E+021 -2.74000000E+000 +2.03377000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING SC3H5OCH2-1<=>C3H6CHO-2 +2.51000000E+020 -2.63000000E+000 +2.92884000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C4H7O2-1<=>C3H6+HCO +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C4H7O2-1<=>SC3H5CHO+H +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING SC3H5OCH2-1<=>C3H5-S+CH2O +8.81000000E+014 -3.26000000E-001 +3.15531000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING SC3H5OCH2-1<=>SC3H5CHO+H +3.98000000E+018 -1.62000000E+000 +3.01298000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING SC3H5OCH2-1<=>C3H6+HCO +3.73000000E+014 -7.26000000E-001 +3.20083000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C3H6CHO-2<=>C3H5-S+CH2O +1.93000000E+019 -1.94000000E+000 +4.84400000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C3H6CHO-2<=>SC3H5CHO+H +4.52000000E+012 +2.14000000E-001 +3.45705000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C3H6CHO-2<=>C3H6+HCO +1.59000000E+013 +6.30000000E-002 +2.40863000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C4H71-O<=>C2H3COCH3+H +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING C4H71-O<=>C2H4+CH3CO +4.75000000E+008 +1.14000000E+000 +2.09225000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING AC3H5OCH2<=>C3H5-A+CH2O +8.81000000E+014 -3.26000000E-001 +3.15531000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING AC3H5OCH2<=>C2H3COCH3+H +3.98000000E+018 -1.62000000E+000 +3.01298000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING AC3H5OCH2<=>C3H6+HCO +3.73000000E+014 -7.26000000E-001 +3.20083000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING CH2CH2COCH3<=>C2H3+CH3CHO +1.93000000E+019 -1.94000000E+000 +4.84400000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING CH2CH2COCH3<=>C2H3COCH3+H +4.52000000E+012 +2.14000000E-001 +3.45705000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING CH2CH2COCH3<=>C2H4+CH3CO +1.59000000E+013 +6.30000000E-002 +2.40863000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ C4H71-3+O2<=>C4H6+HO2 +3.18000000E-003 +4.83000000E+000 +1.26385920E+004 !\Author: YL !\Ref: DIRECT CALCULATION FROM THE STATED AUTHOR !\Comment: WARNING C4H71-3+H<=>C4H6+H2 +3.16000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980) !\Comment: WARNING C4H71-3+C2H5<=>C4H6+C2H6 +3.98000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: EDELSON AND ALLARA, 1980 !\Comment: WARNING C4H71-3+C2H3<=>C4H6+C2H4 +3.98000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: EDELSON AND ALLARA, 1980 !\Comment: WARNING C3H5-A+C4H71-3<=>C3H6+C4H6 +1.46000000E+028 -5.50000000E+000 +7.41000000E+003 !\Author: WARNING !\Ref: FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776 !\Comment: WARNING PLOG / +1.00000000E+000 +4.77000000E+040 -9.30000000E+000 +1.24700000E+004 / PLOG / +4.00000000E+000 +3.97000000E+032 -6.80000000E+000 +9.18000000E+003 / PLOG / +1.00000000E+001 +1.46000000E+028 -5.50000000E+000 +7.41000000E+003 / C4H71-3+C2H5<=>C4H8-1+C2H4 +2.59000000E+012 +0.00000000E+000 -1.31000000E+002 !\Author: WARNING !\Ref: IN ARAMCO(ESTIMATE) !\Comment: WARNING C4H71-3+CH3O<=>C4H8-1+CH2O +2.41000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: IN ARAMCO(ESTIMATE) !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H6-1 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H8-2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-S+CH3(+M)<=>C4H8-2(+M) +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +8.54000000E+058 -1.19400000E+001 +9.76980000E+003 / TROE / +1.75000000E-001 +1.34060000E+003 +6.00000000E+004 +1.01398000E+004 / AR / +0.7000 / CO / +1.5000 / H2 / +2.0000 / CH4 / +2.0000 / CO2 / +2.0000 / C2H2 / +3.0000 / C2H6 / +3.0000 / C2H4 / +3.0000 / H2O / +6.0000 / C4H8-2<=>C3H5-A+CH3 +7.50000000E+065 -1.56000000E+001 +9.73000000E+004 !\Author: WARNING !\Ref: ASSUME BY THIS WORK !\Comment: WARNING C4H8-2=C4H71-3+H 1.00E+00 0.000 0 !\AUTHOR: SN!WAGNON1@LLNL.GOV! A*2(DEG) AS C3H6=C3H5-A+H YE PROCI 35 (2015) 223-230 PLOG / 1.00E-02 1.83E+75 -17.610 120370 / PLOG / 1.00E-02 5.96E+54 -12.320 101200 / PLOG / 1.00E-01 3.46E+70 -16.010 119510 / PLOG / 1.00E-01 2.76E+43 -8.870 96365 / PLOG / 1.00E+00 2.16E+71 -15.910 124860 / PLOG / 1.00E+00 1.26E+43 -8.510 98004 / PLOG / 1.00E+01 1.28E+66 -14.219 124980 / PLOG / 1.00E+01 9.46E+35 -6.260 95644 / PLOG / 1.00E+02 1.61E+57 -11.520 121820 / PLOG / 1.00E+02 8.70E+28 -4.060 93114 / C4H72-2+H=C4H8-2 1.00E+00 0.000 0 !\AUTHOR: SN !WAGNON1@LLNL.GOV! AS C3H5-T+H=C3H6 YE PROCI 35 (2015) 223-230 PLOG / 1.00E-02 4.96E+60 -15.160 17958 / PLOG / 1.00E-02 1.49E+48 -11.990 7203 / PLOG / 1.00E-01 3.20E+62 -15.130 20123 / PLOG / 1.00E-01 6.76E+46 -11.090 7630 / PLOG / 1.00E+00 2.31E+60 -14.030 21860 / PLOG / 1.00E+00 1.09E+40 -8.660 6448 / PLOG / 1.00E+01 3.69E+54 -11.970 22107 / PLOG / 1.00E+01 2.38E+31 -5.730 4506 / PLOG / 1.00E+02 1.15E+50 -10.370 23293 / PLOG / 1.00E+02 5.69E+25 -3.830 3250 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H8-2+OH<=>C4H71-3+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+OH<=>C3H5-A+H2O *2 / 2 !\Comment: WARNING C4H8-2+OH<=>C4H72-2+H2O +6.00000000E+006 +1.97000000E+000 +2.84590000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C4H8-1 *2 !\Comment: WARNING C4H8-2+HO2<=>C4H71-3+H2O2 +6.90000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: JUDIT ZADOR,STEPHEN J. KLIPPENSTEIN,AND JAMES A. MILLER J. PHYS. CHEM. A 2011, 115, 10218 C10225 !\Comment: *2 C4H8-2+HO2<=>C4H72-2+H2O2 +3.12000000E+004 +2.82000000E+000 +2.44279000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+HO2 *2 !\Comment: WARNING C4H8-2+H<=>C4H71-3+H2 +5.62000000E+002 +3.50000000E+000 +1.62700000E+003 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !*2 EA-1 !\Comment: WARNING C4H8-2+H<=>C4H72-2+H2 +8.47000000E+004 +2.76000000E+000 +9.30400000E+003 !\Author: WARNING !\Ref: KPS, TST /RRHO+HRS !\Comment: WARNING !C4H8-2+H<=>C4H72-2+H2 +9.62800000E+005 +2.43600000E+000 +1.02493000E+004 !analogy from c5h10-2\Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction !C4H8-2+O<=>C4H71-3+OH +2.1900000E+011 +8.1000000E-001 +7.5500000E+003 !\AUTHOR: !\REF:IN ARAMCO C4H8-2+O<=>C4H71-3+OH +1.93600000E-002 +4.54000000E+000 -2.46980000E+003 !by analogy from C3H6\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. !C4H8-2+O<=>C4H72-2+OH +1.2060000E+011 +7.0000000E-001 +7.6320000E+003 !\AUTHOR: !\REF: ANALOGY WITH C2H4+O !*2 C4H8-2+O<=>C4H72-2+OH +1.20600000E+011 +7.00000000E-001 +7.63200000E+003 !\AUTHOR: SD !\REF: ANALOGY WITH C2H4+O C4H8-2+O2<=>C4H71-3+HO2 +7.74000000E+001 +3.52000000E+000 +3.62000000E+004 !\Author: CWZ !\Ref: DIRECT CALCULATION BY STATED AUTHOR !\Comment: WARNING C4H8-2+O2<=>C4H72-2+HO2 +2.00000000E+013 +0.00000000E+000 +5.87700000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O2 !*2 !\Comment: WARNING !C4H8-2+CH3<=>C4H71-3+CH4 +7.1400000E+000 +3.5700000E+000 +7.6420000E+003 !\AUTHOR: !\REF:IN ARAMCO (TSANG '91) !C4H8-2+CH3<=>C4H71-3+CH4 +1.5780000E+002 +3.2400000E+000 +7.0300000E+003 !analogy from c5h10-2\AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C4H8-2+CH3<=>C4H71-3+CH4 1.11E+02 3.27E+00 7.15E+03!SN !C4H8-2+CH3<=>C4H72-2+CH4 +1.6800000E+000 +3.5000000E+000 +1.1660000E+004 !\AUTHOR: !\REF:ANALOGY WITH C3H6+CH3 !*2 C4H8-2+CH3<=>C4H72-2+CH4 1.63E+06 1.87 13790.0 !\Author: SD !\Ref:Wang, Kun, ET AL. "Fundamentally-based kinetic model for propene pyrolysis." Combustion and Flame 162.12 (2015): 4456-4470.!\Comment: WARNING C4H8-2+CH3O<=>C4H71-3+CH3OH +1.80000000E+001 +2.95000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: IN ARAMCO(ESTIMATE) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C4H72-2<=>C4H6-2+H +7.87000000E+009 +1.16000000E+000 +3.61730020E+004 !\Author: WARNING !\Ref: YANG CALCULATIONS !\Comment: WARNING C4H72-2<=>C4H612+H +9.54000000E+007 +1.81000000E+000 +3.89928380E+004 !\Author: WARNING !\Ref: YANG CALCULATIONS !\Comment: WARNING C4H72-2=C3H4-P+CH3 +2.03000000E+050 -1.06900000E+001 +5.35000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.24000000E+075 -1.97600000E+001 +5.51100000E+004 / PLOG / +1.00000000E-002 +5.29000000E+042 -9.85000000E+000 +4.08200000E+004 / PLOG / +1.00000000E-001 +1.19000000E+069 -1.73600000E+001 +5.45800000E+004 / PLOG / +1.00000000E-001 +7.53000000E+038 -8.44000000E+000 +4.03000000E+004 / PLOG / +1.00000000E+000 +4.60000000E+061 -1.47100000E+001 +5.37200000E+004 / PLOG / +1.00000000E+000 +1.99000000E+036 -7.52000000E+000 +3.98900000E+004 / PLOG / +1.00000000E+001 +1.80000000E+056 -1.27500000E+001 +5.37400000E+004 / PLOG / +1.00000000E+001 +5.55000000E+031 -5.94000000E+000 +3.90300000E+004 / PLOG / +1.00000000E+002 +2.03000000E+050 -1.06900000E+001 +5.35000000E+004 / PLOG / +1.00000000E+002 +1.65000000E+026 -4.04000000E+000 +3.79100000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ !C4H8-2+OH<=>SC4H8OH-3 +1.4000000E+006 +1.8018819E+000 -3.2902438E+003 !\AUTHOR: !\REF:J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34 (2013) 519 C526 !\COMMENT !*2*0.25*2 C4H8-2+OH<=>SC4H8OH-3 7.47E+14 -0.71 -503.2 !\AUTHOR: SD !\REF:Antonov, Ivan O., et al. The Journal of Physical Chemistry A119.28 (2015): 7742-7752. PLOG/ 9.87E-04 1.10E+39 -9.21 3565 / PLOG/ 9.87E-04 3.72E-40 15.6 -10400 / ! fit btw. 100 and 1100 K with MAE of 7.1%, 22.9% PLOG/ 9.87E-03 1.70E+63 -16.67 12600 / PLOG/ 9.87E-03 1.71E+26 -4.9 877.9 / ! fit btw. 100 and 1200 K with MAE of 6.1%, 12.4% PLOG/ 9.87E-02 1.93E+72 -19.02 18940 / PLOG/ 9.87E-02 1.55E+23 -3.72 566.5 / ! fit btw. 100 and 1300 K with MAE of 4.6%, 8.5% PLOG/ 9.87E-01 1.53E+26 -4.36 3215 / PLOG/ 9.87E-01 2.98E+26 -5.01 881.1 / ! fit btw. 100 and 1500 K with MAE of 6.1%, 14.6% PLOG/ 9.87E+00 8.24E+24 -4.41 722 / PLOG/ 9.87E+00 4.58E+20 -2.5 2160 / ! fit btw. 100 and 1800 K with MAE of 5.4%, 13.3% PLOG/ 9.87E+01 3.72E+18 -2.03 -0.4 / PLOG/ 9.87E+01 9.84E+20 -2.39 5543 / ! fit btw. 100 and 2000 K with MAE of 3.4%, 8.5% SC3H5OH+CH3<=>SC4H8OH-3 +6.40000000E+006 +1.67089580E+000 +1.02702430E+004 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\O !___________________________________________________________________________________________________________ C4H8-2+O<=>CH3+C2H5CO +7.45000000E+006 +1.88000000E+000 +1.83000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING C4H8-2+O=>CH2CO+C2H5+H +3.05000000E+006 +1.88000000E+000 +1.83000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING C4H8-2+O=>C2H5CHCO+H+H +3.05000000E+006 +1.88000000E+000 +1.83000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C3H6+O !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: \R+O2<=>RO2 \A \N \EA !___________________________________________________________________________________________________________ !DONG 0303!C4H72-2+O2<=>C4H72-2O2 +4.0700000E+027 -4.6700000E+000 +5.2220000E+003 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !DONG 0303!C4H72-2O2<=>CH3CHCOCH3+O +1.2200000E+029 -4.7100000E+000 +4.2340000E+004 !\AUTHOR: !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A ! C4H72-2+O2<=>C4H72-2O2 4.64E+30 -5.51 7330.0 !\Author: SD !\Ref: ANALOGY FROM CHEN&GOLDSMITH, JPCA, 2017, 121(48),9173-9184!\Comment: WARNING PLOG/ 1.000E-02 2.83E+31 -7.74 5061.0/ ! fit btw. 500 and 1000 K with MAE of 0.5%, 1.2% PLOG/ 1.000E-01 7.42E+39 -9.66 6052.0/ ! fit btw. 500 and 1150 K with MAE of 0.6%, 1.3% PLOG/ 1.000E+00 5.52E+42 -9.87 8633.0/ ! fit btw. 500 and 1300 K with MAE of 1.5%, 3.9% PLOG/ 1.000E+01 1.07E+39 -8.28 9362.0/ ! fit btw. 500 and 1550 K with MAE of 5.1%, 12.5% PLOG/ 1.000E+02 4.64E+30 -5.51 7330.0/ ! fit btw. 500 and 1800 K with MAE of 8.5%, 19.5% C4H72-2+O2<=>CH3CO+CH3CHO 9.27E+21 -2.74 9364.0 !\Author: SD !\Ref: ANALOGY FROM CHEN&GOLDSMITH, JPCA, 2017, 121(48),9173-9184!\Comment: WARNING PLOG/ 1.000E-02 4.13E+20 -2.57 2366.0/ ! fit btw. 500 and 2200 K with MAE of 1.5%, 4.2% PLOG/ 1.000E-01 5.55E+20 -2.61 2458.0/ ! fit btw. 500 and 2200 K with MAE of 1.5%, 4.3% PLOG/ 1.000E+00 9.03E+22 -3.21 4296.0/ ! fit btw. 500 and 2200 K with MAE of 2.2%, 6.3% PLOG/ 1.000E+01 1.36E+25 -3.76 7614.0/ ! fit btw. 500 and 2200 K with MAE of 4.4%, 22.5% PLOG/ 1.000E+02 9.27E+21 -2.74 9364.0/ ! fit btw. 500 and 2200 K with MAE of 9.1%, 27.2% C4H72-2O2<=>CH3CO+CH3CHO 3.006E+29 -5.11 3.6581E+04 !100ATM REFIT\Author: SD !\Ref: ANALOGY TO C2H3OO<=>CH2O+HCO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG / +1.00000000E-002 +1.66000000E+174 -5.55200000E+001 +6.03200000E+004 / PLOG / +1.00000000E-002 +2.27000000E+035 -7.97000000E+000 +3.12800000E+004 / PLOG / +1.00000000E-001 +9.03000000E+066 -1.72500000E+001 +4.81200000E+004 / PLOG / +1.00000000E-001 +2.08000000E+026 -4.96000000E+000 +2.87800000E+004 / PLOG / +1.00000000E+000 +8.64000000E+033 -6.88000000E+000 +3.43700000E+004 / PLOG / +1.00000000E+000 +1.06000000E+130 -3.93800000E+001 +5.47000000E+004 / PLOG / +1.00000000E+001 +1.03000000E+032 -6.06000000E+000 +3.55000000E+004 / PLOG / +1.00000000E+001 +2.18000000E+175 -5.37800000E+001 +6.85000000E+004 / PLOG / +1.00000000E+002 +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+002 +1.81000000E+000 +1.81000000E+004 / C4H72-2O2=>CH3+CO+CH3CHO 7.014E+29 -5.11 3.6581E+04 !100ATM REFIT\Author: SD !\Ref: C2H3OO=>CH2O+H+CO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779 !\Comment: WARNING PLOG/1.000E-02 3.88E+174 -55.52 60320.0/ PLOG/1.000E-02 5.29E+35 -7.97 31280.0/ PLOG/1.000E-01 2.11E+67 -17.25 48120.0/ PLOG/1.000E-01 4.85E+26 -4.96 28780.0/ PLOG/1.000E+00 2.02E+34 -6.88 34370.0/ PLOG/1.000E+00 2.46E+130 -39.38 54700.0/ PLOG/1.000E+01 2.40E+32 -6.06 35500.0/ PLOG/1.000E+01 5.09E+175 -53.78 68500.0/ PLOG/1.000E+02 1.33E+30 -5.19 36800.0/ PLOG/1.000E+02 1.09E+03 1.81 18100.0/ !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H8-2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC4H9OH !\MECHCOMMENTS: BUTANOL CHEMISTRY IS INCOMPLETE, BUT NECESSARY FOR SIMULATING BUTENE ISOMERS, IT'S AN INTERGRAL PART OF C4 MECHANISM !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C4H71-1OH+H<=>PC4H8OH-1 +4.26794970E+012 +4.92750690E-001 +4.44457660E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING NC3H7CHO+H<=>PC4H8OH-1 +9.80000000E+010 +1.19205560E+000 +8.78556580E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C2H3OH+C2H5<=>PC4H8OH-1 +3.00000000E+006 +1.83442280E+000 +7.33792310E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C4H71-1OH+H<=>PC4H8OH-2 +1.60000000E+010 +1.11403300E+000 +4.38923770E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C4H72-1OH+H<=>PC4H8OH-2 +2.70000000E+011 -1.34331620E-001 +1.58465880E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C3H6+CH2OH<=>PC4H8OH-3 +7.00000000E+003 +2.42680730E+000 +7.06351430E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C4H71-4OH+H<=>PC4H8OH-3 +1.50000000E+011 +8.82811620E-001 +2.75062940E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C3H6+CH2OH<=>PC4H8OH-4 +7.00000000E+003 +2.42680730E+000 +7.06351430E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C4H71-4OH+H<=>PC4H8OH-4 +1.50000000E+011 +8.82811620E-001 +2.75062940E+003 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: C4H71-1OH\C4H71-2OH\C4H71-4OH\C4H72-1OH\C4H5OH-13 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H71-1OH+OH<=>C4H63,1-1OH+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: WARNING !\Ref: !ANALOGY WITH C4H8-1+OH !\Comment: WARNING C4H71-1OH+HO2<=>C4H63,1-1OH+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: WARNING !\Ref: !ANALOGY WITH C4H8-1+OH !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H71-2OH+OH<=>C4H63,1-2OH+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C4H8-1+OH !\Comment: WARNING C4H71-2OH+HO2<=>C4H63,1-2OH+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C4H8-1+OH !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H71-4OH+OH<=>C4H64,2-1OH+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C4H8-1+OH !\Comment: WARNING C4H71-4OH+HO2<=>C4H64,2-1OH+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C4H8-1+OH !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H72-1OH+OH<=>C4H64,2-1OH+H2O +2.02000000E+006 +2.20000000E+000 -4.36920000E+002 !\Author: WARNING !\Ref: !ANALOGY WITH C4H8-2+OH(CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) !\Comment: WARNING C4H72-1OH+HO2<=>C4H64,2-1OH+H2O2 +1.72500000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: !ANALOGY WITH C4H8-2+OH(CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) !\Comment: WARNING C4H72-1OH+OH<=>C4H63,1-1OH+H2O +2.69000000E+006 +2.20000000E+000 -4.36920000E+002 !\Author: WARNING !\Ref: !ANALOGY WITH C4H8-2+OH(CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) !\Comment: WARNING C4H72-1OH+HO2<=>C4H63,1-1OH+H2O2 +2.30000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: !ANALOGY WITH C4H8-2+OH(CONSIDER THE NUMBER OF H ATOM AND OH GROUP AFFACT *2) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C4H63,1-1OH<=>C4H5OH-13+H +7.72200000E+012 +4.88000000E-001 +4.39400000E+004 !\Author: WARNING !\Ref: S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159(2012) 2028 C2055 !\Comment: WARNING C4H612+OH=C4H63,1-2OH +5.29000000E+008 +1.20000000E+000 -8.25000000E+002 !\Author: WARNING !\Ref: ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188 !\Comment: WARNING !C4H5OH-13<=>C4H5-N+OH +5.61000000E+021 -1.61200000E+000 +1.06000000E+005 !\Author: WARNING !\Ref: S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159(2012) 2028 C2055 !\Comment: WARNING C4H5OH-13<=>C2H3+CH2CHO +2.81600000E+024 -2.38100000E+000 +9.01300000E+004 !\Author: WARNING !\Ref: S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159(2012) 2028 C2055 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C4H71-1OH\C4H71-2OH\C4H71-4OH\C4H72-1OH\C4H5OH-13 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: NC4KET12OH\NC4KET21OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H5CHOHCO<=>C3H6OH1-1+CO +5.78000000E+014 +0.00000000E+000 +1.68435100E+004 !\Author: WARNING !\Ref: M. PELUCCHI ET AL. COMBUSTION AND FLAME(2015) 162(2) 265 C286. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ HOCHCHO+O<=>CHOCHO+OH +1.46000000E-003 +4.73000000E+000 +1.72700000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING HOCHCHO+OH<=>CHOCHO+H2O +5.81000000E-003 +4.28000000E+000 -3.56000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING HOCHCHO+H<=>CHOCHO+H2 +9.45000000E+002 +3.14000000E+000 +8.70110000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING HOCHCHO+HO2<=>CHOCHO+H2O2 +6.47000000E-007 +5.30000000E+000 +1.05331000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING HOCHCHO+CH3<=>CHOCHO+CH4 +2.03500000E+000 +3.57000000E+000 +7.72100000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING HOCHCHO+CH3O2<=>CHOCHO+CH3O2H +3.23600000E-007 +5.30000000E+000 +1.05331000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C2H5OH+OH<=>C2H5O+H2O !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H4COCH2OH<=>CH3CHCO+CH2OH +9.44000000E+029 -4.93000000E+000 +3.83300000E+004 !\Author: WARNING !\Ref: ANALOGY WITH SC4H9<=>C3H6+CH3 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: NC4KET12OH\NC4KET21OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: HOCH2CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ HOCH2CHO+O2<=>HOCH2CO+HO2 +3.01000000E+013 +0.00000000E+000 +3.91500000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING HOCH2CHO+O<=>HOCH2CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING HOCH2CHO+H<=>HOCH2CO+H2 +1.31000000E+005 +2.58000000E+000 +1.22000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING HOCH2CHO+OH<=>HOCH2CO+H2O 3.73e+04 2.60 -2300 !!KUKKADAPU1@LLNL.GOV, RATE RULE FOR ABST FROM ALDEHYDIC HYDROGEN !\AUTHOR: !\REF:ANALOGY WITH CH3CHO ABSTRACTION REACTIONS HOCH2CHO+HO2<=>HOCH2CO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING HOCH2CHO+CH3<=>HOCH2CO+CH4 +7.08000000E-004 +4.58000000E+000 +1.96600000E+003 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING HOCH2CHO+CH3O2<=>HOCH2CO+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING HOCH2CHO+CH3CO3<=>HOCH2CO+CH3CO3H +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO ABSTRACTION REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ !HOCH2CO<=>CH2OH+CO +1.0700000E+012 +6.3000000E-001 +1.6900000E+004 !\AUTHOR: !\REF:ANALOGY WITH CH3CO<=>CH3+CO HOCH2CO(+M)<=>CH2OH+CO(+M) +1.07000000E+012 +6.30000000E-001 +1.69000000E+004 !\Author: WARNING !\Ref: J. PHYS. CHEM. A 2006, 110, 5772-5781 !\Comment: ANALOGY WITH CH3CO<=>CH3+CO LOW / +5.65000000E+018 -9.70000000E-001 +1.46000000E+004 / TROE / +6.29000000E-001 +8.73000000E+009 +5.52000000E+000 +7.60000000E+007 / !=========================================================================================================== !\ENDSUBSPECIES: HOCH2CHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: NC4KET24OH-1\NC4KET24OH-3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ CH3COCHOH<=>CH3COCH2O +5.48000000E+045 -1.16300000E+001 +4.43280000E+004 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: NC4KET24OH-1\NC4KET24OH-3 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC4H9OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: SC4H9OH !\MECHCOMMENTS: BUTANOL CHEMISTRY IS INCOMPLETE, BUT NECESSARY FOR SIMULATING BUTENE ISOMERS, IT'S AN INTERGRAL PART OF C4 MECHANISM !\MECHCOMMENTS: C4H71-3OH AND RELATED ALCOHOL SPECIES HAVE NO CHEMISTRY, MUST ADD FROM 16_09 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H3OH+C2H5<=>SC4H8OH-1 +6.40000000E+006 +1.67089580E+000 +1.02702430E+004 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C4H71-2OH+H<=>SC4H8OH-2 +1.40000000E+008 +1.51550210E+000 +2.18841420E+002 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING C2H5COCH3+H<=>SC4H8OH-2 +7.00000000E+007 +1.80134210E+000 +1.32231220E+004 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ SC4H8OH-1<=>PC4H8OH-3 +2.90000000E+008 +1.37714320E+000 +3.78659710E+004 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING SC4H8OH-1<=>PC4H8OH-4 +2.90000000E+008 +1.37714320E+000 +3.78659710E+004 !\Author: WARNING !\Ref: J. ZA DOR, J.A. MILLER / PROCEEDINGS OF THE COMBUSTION INSTITUTE 34(2013) 519 C526 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: C4H71-3OH\C4H72-2OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H71-3OH+OH<=>C4H63,1-3OH+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: \REF !\Ref: WARNING !\Comment: WARNING C4H71-3OH+HO2<=>C4H63,1-3OH+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: \REF !\Ref: WARNING !\Comment: WARNING C4H72-2OH+OH<=>C4H63,1-3OH+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: \REF !\Ref: WARNING !\Comment: WARNING C4H72-2OH+HO2<=>C4H63,1-3OH+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: \REF !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C4H63,1-3OH<=>C4H6+OH +7.03500000E+016 -1.01200000E+000 +3.60700000E+004 !\Author: WARNING !\Ref: S.M. SARATHY ET AL. / COMBUSTION AND FLAME 159(2012) 2028 C2055 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C4H71-3OH\C4H72-2OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: NC4KET23OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH3COHCO+CH3<=>CH3COCOHCH3 +1.23000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ CH3COHCO+OH<=>SC2H4OH+CO2 +1.73000000E+012 +0.00000000E+000 -1.01000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING CH3COHCO+H<=>SC2H4OH+CO +4.40000000E+012 +0.00000000E+000 +1.45900000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H5COCH3 REACTIONS !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: NC4KET23OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CH2COHCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ SC2H2OH+HCO<=>CH2COHCHO +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CH2COHCHO+H<=>CH2COHCO+H2 +1.34000000E+013 +0.00000000E+000 +3.30000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+O<=>CH2COHCO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+OH<=>CH2COHCO+H2O +9.24000000E+006 +1.50000000E+000 -9.62000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+O2<=>CH2COHCO+HO2 +1.00500000E+013 +0.00000000E+000 +4.07000000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+HO2<=>CH2COHCO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+CH3<=>CH2COHCO+CH4 +2.60800000E+006 +1.78000000E+000 +5.91100000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+C2H3<=>CH2COHCO+C2H4 +1.74000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+CH3O<=>CH2COHCO+CH3OH +1.00000000E+012 +0.00000000E+000 +3.30000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING CH2COHCHO+CH3O2<=>CH2COHCO+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ SC2H2OH+CO<=>CH2COHCO +1.51000000E+011 +0.00000000E+000 +4.81000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH C2H3CHO REACTIONS !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CH2COHCHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: SC2H2OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ SC2H2OH<=>C2H2OH +2.65000000E+036 -8.86000000E+000 +5.10190000E+004 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ SC2H2OH<=>CH2CO+H +5.69000000E+052 -1.33800000E+001 +4.50490000E+004 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !SC2H2OH<=>HCCOH+H +5.4000000E+046 -1.1630000E+001 +4.4323000E+004 !\AUTHOR: !\REF:ANALOGY WITH SC2H4OH REACTIONS SC2H2OH=HCCOH+H 1.5720E+12 0.64 50292 !was error in Mechchecker, UPDATED FROM RMG !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ SC2H2OH+O2<=>CH2CO+HO2 +5.26000000E+017 -1.63800000E+000 +8.69000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING SC2H2OH+O2<=>HCCOH+HO2 +5.51200000E+003 +2.49500000E+000 -4.14000000E+002 !\Author: WARNING !\Ref: ANALOGY WITH SC2H4OH REACTIONS !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: SC2H2OH !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: SC4H9OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: IC4H9OH !\MECHCOMMENTS: BUTANOL CHEMISTRY IS INCOMPLETE, BUT NECESSARY FOR SIMULATING BUTENE ISOMERS, IT'S AN INTERGRAL PART OF C4 MECHANISM !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H8OH-IT+O2<=>IC4H7OH+HO2 +1.93000000E+013 -7.10000000E-001 +1.03400000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +1.21000000E+026 -5.09000000E+000 +5.75500000E+003 / PLOG / +1.00000000E-003 +2.45000000E+021 -4.19000000E+000 +6.83700000E+003 / PLOG / +1.00000000E-002 +1.41000000E+031 -6.55000000E+000 +8.78100000E+003 / PLOG / +1.00000000E-002 +1.40000000E+030 -6.75000000E+000 +1.15540000E+004 / PLOG / +1.00000000E-001 +5.08000000E+034 -7.53000000E+000 +1.17020000E+004 / PLOG / +1.00000000E-001 +9.11000000E+039 -9.56000000E+000 +1.78340000E+004 / PLOG / +1.00000000E+000 +1.67000000E+034 -7.27000000E+000 +1.34180000E+004 / PLOG / +1.00000000E+000 +5.16000000E+042 -1.01700000E+001 +2.24120000E+004 / PLOG / +1.00000000E+001 +2.82000000E+028 -5.41000000E+000 +1.33180000E+004 / PLOG / +1.00000000E+001 +6.07000000E+032 -6.94000000E+000 +2.27380000E+004 / PLOG / +4.00000000E+001 +2.50000000E+022 -3.52000000E+000 +1.23140000E+004 / PLOG / +4.00000000E+001 +3.88000000E+020 -3.14000000E+000 +2.06770000E+004 / PLOG / +1.00000000E+002 +2.82000000E+017 -1.99000000E+000 +1.12860000E+004 / PLOG / +1.00000000E+002 +3.32000000E+010 -3.00000000E-002 +1.85520000E+004 / PLOG / +2.00000000E+002 +1.93000000E+013 -7.10000000E-001 +1.03400000E+004 / PLOG / +2.00000000E+002 +1.22000000E+002 +2.57000000E+000 +1.66230000E+004 / IC4H8OH-IT+O2<=>SC4H7OH-I+HO2 +1.32000000E+012 -2.50000000E-001 +1.02850000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +1.26000000E+025 -4.69000000E+000 +5.75500000E+003 / PLOG / +1.00000000E-003 +3.22000000E+023 -4.69000000E+000 +5.34100000E+003 / PLOG / +1.00000000E-002 +1.44000000E+030 -6.15000000E+000 +8.78500000E+003 / PLOG / +1.00000000E-002 +4.80000000E+028 -6.18000000E+000 +8.46100000E+003 / PLOG / +1.00000000E-001 +4.78000000E+033 -7.11000000E+000 +1.16950000E+004 / PLOG / +1.00000000E-001 +1.71000000E+032 -7.16000000E+000 +1.14100000E+004 / PLOG / +1.00000000E+000 +1.40000000E+033 -6.84000000E+000 +1.33950000E+004 / PLOG / +1.00000000E+000 +1.53000000E+032 -7.02000000E+000 +1.33780000E+004 / PLOG / +1.00000000E+001 +2.12000000E+027 -4.96000000E+000 +1.32770000E+004 / PLOG / +1.00000000E+001 +5.55000000E+029 -6.14000000E+000 +1.51000000E+004 / PLOG / +4.00000000E+001 +1.78000000E+021 -3.07000000E+000 +1.22650000E+004 / PLOG / +4.00000000E+001 +1.72000000E+026 -4.97000000E+000 +1.58490000E+004 / PLOG / +1.00000000E+002 +1.97000000E+016 -1.53000000E+000 +1.12340000E+004 / PLOG / +1.00000000E+002 +4.46000000E+021 -3.51000000E+000 +1.56440000E+004 / PLOG / +2.00000000E+002 +1.32000000E+012 -2.50000000E-001 +1.02850000E+004 / PLOG / +2.00000000E+002 +5.06000000E+016 -1.96000000E+000 +1.49790000E+004 / IC4H8OH-IT+O2=>CH3COCH3+CH2O+OH +3.74000000E+025 -4.06000000E+000 +1.51180000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +3.03000000E+037 -8.35000000E+000 +6.94000000E+003 / PLOG / +1.00000000E-002 +1.07000000E+042 -9.64000000E+000 +9.96500000E+003 / PLOG / +1.00000000E-001 +9.22000000E+043 -1.01200000E+001 +1.24270000E+004 / PLOG / +1.00000000E+000 +1.14000000E+042 -9.42000000E+000 +1.38060000E+004 / PLOG / +1.00000000E+001 +1.80000000E+038 -8.13000000E+000 +1.51310000E+004 / PLOG / +4.00000000E+001 +1.61000000E+034 -6.80000000E+000 +1.56910000E+004 / PLOG / +1.00000000E+002 +7.00000000E+029 -5.41000000E+000 +1.55520000E+004 / PLOG / +2.00000000E+002 +3.74000000E+025 -4.06000000E+000 +1.51180000E+004 / IC4H8OH-TI+O2<=>IC3H6OHCHO+OH +3.03000000E+004 +2.08000000E+000 +1.38540000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +1.59000000E+015 -1.63000000E+000 +8.94700000E+003 / PLOG / +1.00000000E-002 +5.07000000E+020 -3.24000000E+000 +1.19380000E+004 / PLOG / +1.00000000E-001 +5.00000000E+025 -4.66000000E+000 +1.52510000E+004 / PLOG / +1.00000000E+000 +3.18000000E+026 -4.79000000E+000 +1.73880000E+004 / PLOG / +1.00000000E+001 +6.00000000E+020 -2.95000000E+000 +1.72970000E+004 / PLOG / +4.00000000E+001 +1.70000000E+014 -9.10000000E-001 +1.60990000E+004 / PLOG / +1.00000000E+002 +7.91000000E+008 +7.30000000E-001 +1.49130000E+004 / PLOG / +2.00000000E+002 +3.03000000E+004 +2.08000000E+000 +1.38540000E+004 / IC4H8OH-TI+O2=>CH3COCH3+CH2O+OH +7.18000000E+024 -3.99000000E+000 +1.67470000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +4.39000000E+048 -1.18800000E+001 +1.16030000E+004 / PLOG / +1.00000000E-002 +9.82000000E+050 -1.24900000E+001 +1.41430000E+004 / PLOG / +1.00000000E-001 +3.43000000E+049 -1.19400000E+001 +1.55610000E+004 / PLOG / +1.00000000E+000 +2.43000000E+045 -1.05600000E+001 +1.64150000E+004 / PLOG / +1.00000000E+001 +4.98000000E+039 -8.68000000E+000 +1.74730000E+004 / PLOG / +4.00000000E+001 +7.99000000E+033 -6.83000000E+000 +1.75020000E+004 / PLOG / +1.00000000E+002 +1.02000000E+029 -5.28000000E+000 +1.71650000E+004 / PLOG / +2.00000000E+002 +7.18000000E+024 -3.99000000E+000 +1.67470000E+004 / IC4H8OH-TI+O2=>IC3H5OH+CH2O+OH +1.27000000E-021 +1.04100000E+001 +1.37330000E+004 !\Author: !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +5.10000000E+024 -4.31000000E+000 +1.30090000E+004 / PLOG / +1.00000000E-002 +6.91000000E+033 -6.97000000E+000 +1.79350000E+004 / PLOG / +1.00000000E-001 +1.74000000E+041 -9.03000000E+000 +2.36130000E+004 / PLOG / +1.00000000E+000 +2.26000000E+036 -7.32000000E+000 +2.56330000E+004 / PLOG / +1.00000000E+001 +3.15000000E+017 -1.40000000E+000 +2.27820000E+004 / PLOG / +4.00000000E+001 +9.35000000E+000 +3.71000000E+000 +1.91140000E+004 / PLOG / +1.00000000E+002 +5.59000000E-012 +7.46000000E+000 +1.61560000E+004 / PLOG / +2.00000000E+002 +1.27000000E-021 +1.04100000E+001 +1.37330000E+004 / !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: IC4H9OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: H15DE2M !\MECHCOMMENTS: OTHER IC4H7O DECOMPOSITIONS ARE IN THE IC4H8 MECAHNISM !\MECHCOMMENTS: IC4H8OH HAS NOT CONSUMPTION PATHWAYS, KPS, 12 / 05 / 2016 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+IC4H7<=>C3H4-A+AC5H10 +1.31000000E+054 -1.29950000E+001 +1.67420000E+004 !\Author: NL \REF !\Ref: WARNING !\Comment: WARNING PLOG / +3.90000000E-002 +3.76000000E+065 -1.59350000E+001 +2.02510000E+004 / PLOG / +7.80000000E-002 +8.65000000E+058 -1.44900000E+001 +1.85660000E+004 / PLOG / +1.56000000E-001 +1.31000000E+054 -1.29950000E+001 +1.67420000E+004 / IC4H7+IC4H7<=>H15DE25DM +1.25000000E+034 -6.32000000E+000 +9.78632700E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +7.99000000E-002 +1.80000000E+055 -1.26190000E+001 +2.02679640E+004 / PLOG / +1.86700000E-001 +1.53000000E+060 -1.40320000E+001 +2.32187840E+004 / PLOG / +3.46700000E-001 +1.25000000E+034 -6.32000000E+000 +9.78632700E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ H15DE25DM+H<=>H15DE25DM-S+H2 +2.42000000E+003 +3.05000000E+000 +1.99500000E+003 !\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+O2<=>H15DE25DM-S+HO2 +4.88000000E+001 +3.48000000E+000 +3.48000000E+004 !\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+O<=>H15DE25DM-S+OH +1.75000000E+011 +7.00000000E-001 +5.88400000E+003 !\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+OH<=>H15DE25DM-S+H2O +7.76900000E+005 +2.20000000E+000 -4.37180000E+002 !\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+HO2<=>H15DE25DM-S+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+CH3<=>H15DE25DM-S+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: NL_C4H8-1 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+H<=>H15DE25DM-A+H2 +2.24000000E+007 +2.04000000E+000 +2.84000000E+003 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+O2<=>H15DE25DM-A+HO2 +1.03000000E+003 +3.19000000E+000 +3.79000000E+004 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+O<=>H15DE25DM-A+OH +1.93600000E-002 +4.54000000E+000 -2.46840000E+003 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+OH<=>H15DE25DM-A+H2O +4.20000000E+007 +1.77000000E+000 +2.71400000E+002 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+HO2<=>H15DE25DM-A+H2O2 +2.92000000E-001 +4.12000000E+000 +1.28020000E+004 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING H15DE25DM+CH3<=>H15DE25DM-A+CH4 +4.42000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C3H5-T+B13DE2M<=>H15DE25DM-S +7.07000000E+003 +2.48000000E+000 +6.13000000E+003 !\Author: WARNING !\Ref: C ZHOU ESTIMATEDG !\Comment: WARNING C3H4-A+AC5H9-D<=>H15DE25DM-A +2.84000000E+004 +2.50000000E+000 +8.84750000E+003 !\Author: WARNING !\Ref: C ZHOU CALCULATED AT QCISD(T)/ CBS / / M062X / 6-311++G(D,P) LEVEL OF THEORY !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ H15DE25DM-A+HO2<=>H15DE25DM-AO+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: NL !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / H15DE25DM-S+HO2<=>H15DE25DM-SO+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: NL !REF !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / H15DE25DM-AO=H15DE2M-T+CH2O +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / H15DE2M-T=C3H4-A+IC4H7 +5.58000000E+045 -9.38000000E+000 +5.14900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.91000000E+073 -1.90800000E+001 +5.39700000E+004 / PLOG / +1.00000000E-002 +2.81000000E+038 -8.55000000E+000 +3.84900000E+004 / PLOG / +1.00000000E-001 +6.02000000E+062 -1.53900000E+001 +5.18600000E+004 / PLOG / +1.00000000E-001 +7.08000000E+035 -7.62000000E+000 +3.80600000E+004 / PLOG / +1.00000000E+000 +1.02000000E+057 -1.32900000E+001 +5.17300000E+004 / PLOG / +1.00000000E+000 +3.89000000E+031 -6.14000000E+000 +3.72600000E+004 / PLOG / +1.00000000E+001 +2.47000000E+051 -1.13100000E+001 +5.16400000E+004 / PLOG / +1.00000000E+001 +7.17000000E+026 -4.50000000E+000 +3.63400000E+004 / PLOG / +1.00000000E+002 +5.58000000E+045 -9.38000000E+000 +5.14900000E+004 / PLOG / +1.00000000E+002 +7.36000000E+021 -2.79000000E+000 +3.53100000E+004 / H15DE25DM-SO<=>IC3H5CHO+IC4H7 +2.00000000E+012 +0.00000000E+000 +1.20000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H15DE25DM-SO<=>C3H5-T+IC4H7CHO +2.00000000E+012 +0.00000000E+000 +1.20000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+O2=>IC4H7CO+HO2 +9.00000000E+013 +0.00000000E+000 +4.58740000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+H=>IC4H7CO+H2 +7.15000000E+005 +2.40000000E+000 +1.57700000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+O=>IC4H7CO+OH +1.44000000E+007 +1.85800000E+000 +3.31100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+OH=>IC4H7CO+H2O +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+HO2=>IC4H7CO+H2O2 +1.18000000E-004 +4.90000000E+000 +3.68400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+CH3=>IC4H7CO+CH4 +2.50000000E+000 +3.60000000E+000 +4.32900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CO=>CO+IC4H7 +1.37000000E+021 -2.17900000E+000 +3.94100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H7CHO+O2=>IC4H7CHO-A+HO2 +1.03000000E+003 +3.19000000E+000 +3.79000000E+004 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING IC4H7CHO+H=>IC4H7CHO-A+H2 +2.24000000E+007 +2.04000000E+000 +2.84000000E+003 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING IC4H7CHO+O=>IC4H7CHO-A+OH +1.93600000E-002 +4.54000000E+000 -2.46840000E+003 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING IC4H7CHO+OH=>IC4H7CHO-A+H2O +4.20000000E+007 +1.77000000E+000 +2.71400000E+002 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING IC4H7CHO+HO2=>IC4H7CHO-A+H2O2 +2.92000000E-001 +4.12000000E+000 +1.28020000E+004 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING IC4H7CHO+CH3=>IC4H7CHO-A+CH4 +4.42000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: NL_IC4H8 ANALOGY !\Ref: WARNING !\Comment: WARNING IC4H7CHO-A=>C3H4-A+CH2CHO +1.25800000E+011 +1.22866000E+000 +5.67255774E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: IC4H7OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H7+OH<=>IC4H7OH +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING IC4H7O+H<=>IC4H7OH +4.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY WITH C3H5-A+X -->PRODUCTS. LITERATURE VALUES !\Comment: WARNING IC4H6OH+H<=>IC4H7OH +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING CH2CCH2OH+CH3<=>IC4H7OH +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ IC4H7OH+O2<=>IC4H6OH+HO2 +6.00000000E+013 +0.00000000E+000 +3.99000000E+004 !\Author: WARNING !\Ref: INGHAM,T.; WALKER,R.W.; WOOLFORD,R.E., SYMP. INT. COMBUST. PROC. 25, 767-774(1994) !\Comment: WARNING IC4H7OH+OH<=>IC4H6OH+H2O +1.26000000E+003 +2.97000000E+000 -2.66059300E+003 !\Author: WARNING !\Ref: WARNING !\Comment: ANALOGY TO ALPHA-POSITION ABSTRACTION BY OH AND HO2 FROM N-BUTANOL IC4H7OH+HO2<=>IC4H6OH+H2O2 +1.45000000E-005 +5.26000000E+000 +8.26790700E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H6OH+H2<=>IC4H7OH+H +2.16000000E+004 +2.38000000E+000 +1.89900000E+004 !\Author: WARNING !\Ref: ANALOGY C3H5-A+X -->PRODUCTS !\Comment: WARNING IC4H6OH+CH2O<=>IC4H7OH+HCO +6.30000000E+008 +1.90000000E+000 +1.81900000E+004 !\Author: WARNING !\Ref: RATE CONSTANT ANALOGY TO C3H5-A+CH2O(X 5) !\Comment: WARNING IC4H6OH+IC4H8<=>IC4H7OH+IC4H7 +4.70000000E+002 +3.30000000E+000 +1.98400000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING IC4H7O+H2<=>IC4H7OH+H +9.05000000E+006 +2.00000000E+000 +1.78300000E+004 !\Author: WARNING !\Ref: (TSANG / HAMPSON 86) X 5 !\Comment: WARNING IC4H7OH+HCO<=>IC4H7O+CH2O +3.02000000E+011 +0.00000000E+000 +1.81600000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ IC4H7O<=>IC4H6OH +1.39100000E+011 +0.00000000E+000 +1.56000000E+004 !\Author: WARNING !\Ref: EA<=>8.6+7(RING STRAIN+EABS OF PRIMARY H BY RO) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C3H4-A+CH2OH<=>IC4H6OH +1.00000000E+011 +0.00000000E+000 +9.20000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ IC4H6OH+HO2=>CH2CCH2OH+CH2O+OH +1.44600000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ IC4H7OH+H<=>IC4H8OH +1.00000000E+013 +0.00000000E+000 +1.20000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH IC4H9 -->IC4H8+H !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ IC4H7O+O2<=>IC3H5CHO+HO2 +3.00000000E+010 +0.00000000E+000 +1.64900000E+003 !\Author: WARNING !\Ref: FROM BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 21, 411--429, 1992 !\Comment: WARNING IC4H7O+HO2<=>IC3H5CHO+H2O2 +3.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING IC4H7O+CH3<=>IC3H5CHO+CH4 +2.40000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING IC4H7O+O<=>IC3H5CHO+OH +6.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING IC4H7O+OH<=>IC3H5CHO+H2O +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING IC4H7O+H<=>IC3H5CHO+H2 +1.99000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ANALOGY CH3O+X -->CH2O+HX !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: IC4H7OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: IC3H6OHCHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION\LUMPED !___________________________________________________________________________________________________________ IC3H6OHCHO+OH=>TC3H6OH+CO+H2O +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: SP !\Ref: ABSTRACTIONS ALDEHYDIC H BY OH_RATE RULE KUKKADAPU1.LLNL.GOV !\Comment: WARNING IC3H6OHCHO+H=>TC3H6OH+CO+H2 +8.66000000E+005 +2.30000000E+000 +1.42600000E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING IC3H6OHCHO+HO2=>TC3H6OH+CO+H2O2 +1.01000000E-004 +5.00000000E+000 +3.42900000E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING IC3H6OHCHO+CH3=>TC3H6OH+CO+CH4 +3.94000000E+000 +3.60000000E+000 +4.22300000E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: IC3H6OHCHO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: H15DE2M !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H6 !\MECHCOMMENTS: CWZ HAS UPDATED ALL OF THE C4H6 SUBMECH CHANGES FIRST ADOPTED INTO MASTER_MECHANISM 16_17.MECH, TRANSPORT PROPERTIES WERE GENERATED QUICKLY BASED ON SIMILARLY SIZED RADICALS, !\MECHCOMMENTS: A CONSISTENT SET OF TRANSPORT DATA WILL HAVE TO BE GENERATED AT SOME STAGE !\MECHCOMMENTS: KPS, 22 / 07 / 2015 TWO ABSTRACTION REACTIONS FROM C4H6 ARE DEFINED IN THE WRONG DIRECTION. THERE APPEARS TO BE MANY MANY INCONSITENCIES FOR THE DECOMPOSITION OF C4H7 AND C4H5 RADICALS: TREAT ALL OR NONE AS PRESSURE-DEPENDENT?? !\MECHCOMMENTS: C4H4O IS STILL BEING USED FOR FURAN /VINYL KETENE !\MECHCOMMENTS: KPS 12 / 05 / 2016, THERE ARE DUPLICATE REACTIONS FOR C4H5-N+O2, COMMENTING OUT OLD HPL !\MECHCOMMENTS: KPS, 03 / 08 / 2015 CH3CHCHCHO HAS BEEN RENAMED SC3H5CHO BY SOMEONE IN BASEMECH_2907_C7.INP THIS CHANGE MUST BE DISCUSSED. !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ C4H5-N+H<=>C4H5-I+H +3.10000000E+026 -3.35000000E+000 +1.74230000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-N+H<=>C4H4+H2 +1.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-I+H<=>C4H4+H2 +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-I+H<=>C3H3+CH3 +2.00000000E+013 +0.00000000E+000 +2.00000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-2+H<=>C4H5-I+H +3.10000000E+026 -3.35000000E+000 +1.74230000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-N+OH<=>C4H4+H2O +2.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-I+OH<=>C4H4+H2O +4.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-2+OH<=>CH2OH+C3H3 +3.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-N+HCO<=>C4H6+CO +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-I+HCO<=>C4H6+CO +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-N+HO2=>C2H3+CH2CO+OH +6.60000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-2+HO2=>OH+C2H2+CH3CO +8.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-2+O2<=>CH3CO+CH2CO +2.16000000E+010 +0.00000000E+000 +2.50000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H5-2+O<=>CH2O+C3H3 +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C4H6<=>C2H3+C2H3 +1.34896000E+072 -1.65500000E+001 +1.43400000E+005 !\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING PLOG / +3.94737000E-002 +2.34423000E+074 -1.76900000E+001 +1.40800000E+005 / PLOG / +7.89474000E-002 +2.29087000E+074 -1.75100000E+001 +1.42100000E+005 / PLOG / +1.57895000E-001 +4.36516000E+073 -1.71300000E+001 +1.42900000E+005 / PLOG / +3.15789000E-001 +1.34896000E+072 -1.65500000E+001 +1.43400000E+005 / C4H6<=>C2H2+C2H4 +8.91251000E+051 -1.09100000E+001 +1.08700000E+005 !\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING PLOG / +3.94737000E-002 +1.41254000E+064 -1.45500000E+001 +1.14500000E+005 / PLOG / +7.89474000E-002 +3.71535000E+060 -1.34700000E+001 +1.13000000E+005 / PLOG / +1.57895000E-001 +3.01995000E+056 -1.22400000E+001 +1.11100000E+005 / PLOG / +3.15789000E-001 +8.91251000E+051 -1.09100000E+001 +1.08700000E+005 / C4H6<=>C4H6-2 +2.04174000E+067 -1.54800000E+001 +1.08500000E+005 !\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING PLOG / +3.94737000E-002 +2.34423000E+073 -1.74900000E+001 +1.08500000E+005 / PLOG / +7.89474000E-002 +4.57088000E+071 -1.69100000E+001 +1.08700000E+005 / PLOG / +1.57895000E-001 +9.54993000E+069 -1.63300000E+001 +1.09000000E+005 / PLOG / +3.15789000E-001 +2.04174000E+067 -1.54800000E+001 +1.08500000E+005 / !DONG 0128, UPDATES FROM SN C4H6<=>CH3+C3H3 4.0738E+196 -50 241400 !\AUTHOR: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER PLOG / 0.0394737 1.5849E+148 -37.24 188500 / PLOG / 0.0789474 8.9125E+159 -40.32 201300 / PLOG / 0.157895 5.2481E+196 -50 243600 / PLOG / 0.315789 4.0738E+196 -50 241400 / C4H6=>C2H2+C2H3+H +1.47911000E+070 -1.60800000E+001 +1.41800000E+005 !\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING PLOG / +3.94737000E-002 +5.88844000E+072 -1.73300000E+001 +1.39100000E+005 / PLOG / +7.89474000E-002 +4.36516000E+072 -1.71100000E+001 +1.40400000E+005 / PLOG / +1.57895000E-001 +6.16595000E+071 -1.67000000E+001 +1.41400000E+005 / PLOG / +3.15789000E-001 +1.47911000E+070 -1.60800000E+001 +1.41800000E+005 / C4H6=>C4H4+H+H +1.41254000E+067 -1.48700000E+001 +1.32300000E+005 !\Author: JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER !\Ref: WARNING !\Comment: WARNING PLOG / +3.94737000E-002 +4.46684000E+073 -1.71100000E+001 +1.32500000E+005 / PLOG / +7.89474000E-002 +1.54882000E+072 -1.65500000E+001 +1.33000000E+005 / PLOG / +1.57895000E-001 +1.09648000E+070 -1.58100000E+001 +1.33000000E+005 / PLOG / +3.15789000E-001 +1.41254000E+067 -1.48700000E+001 +1.32300000E+005 / C3H3+CH3=C4H6-2 +8.72000000E+006 +1.62000000E+000 +9.65500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.94700000E-002 +1.10000000E+047 -1.06600000E+001 +1.50200000E+004 / PLOG / +7.89500000E-002 +7.04000000E+044 -9.94000000E+000 +1.49900000E+004 / PLOG / +1.57900000E-001 +7.20000000E+042 -9.28000000E+000 +1.50800000E+004 / PLOG / +3.15800000E-001 +1.46000000E+040 -8.42000000E+000 +1.48800000E+004 / PLOG / +1.00000000E+000 +8.26000000E+034 -6.78000000E+000 +1.42800000E+004 / PLOG / +3.16200000E+000 +1.99000000E+029 -5.05000000E+000 +1.36600000E+004 / PLOG / +1.00000000E+001 +1.15000000E+023 -3.15000000E+000 +1.29100000E+004 / PLOG / +3.16200000E+001 +3.72000000E+015 -9.20000000E-001 +1.16100000E+004 / PLOG / +1.00000000E+002 +8.72000000E+006 +1.62000000E+000 +9.65500000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ C4H5-N+C2H3<=>C6H6+H2 +1.84000000E-013 +7.07000000E+000 -3.61100000E+003 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H5-2+C2H<=>C3H3+C3H3 +4.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H5-2+C2H2=C6H6+H +8.12000000E+019 -3.02900000E+000 +1.35850000E+004 !\Author: SN !\Ref: WARNING !\Comment: WARNING C2H3+C4H6<=>C6H9-A 3.913E+04 2.404 420 !\REF:BURAS, Z. J. ET AL, JPCA, 2015, !119, 7325-7338. PLOG/1.12E-03 8.34E+31 -6.61 8.05E+03/!! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/2.22E-03 1.21E+32 -6.56 8.40E+03/!! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/8.02E-03 5.90E+31 -6.28 9.03E+03/!! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/4.53E-02 1.04E+27 -4.66 7.94E+03/!! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/3.25E-01 1.15E+18 -1.84 4.85E+03/!! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/2.33E+00 2.94E+11 0.251 2705/ !! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/1.31E+01 3.92E+07 1.469 1428/ !! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/4.75E+01 9.08E+05 1.979 880 / !! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... PLOG/9.41E+01 2.88E+05 2.134 712 / !! PLOG FITS TO RATES FROM BURAS ET AL., MIT, JPCA, ADDED BY KUKKADAPU1@LLNL.GOV... C6H9-A<=>C6H8+H +2.29000000E+006 +2.01700000E+000 +4.06640000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H9-A<=>CYHEXEN-4J +5.04100000E+008 +7.00000000E-001 +2.02460000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H9-A<=>CYPENTN-4MJ +5.24900000E+008 +8.46000000E-001 +1.92980000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYPENTN-4MJ<=>H+CYPENTN-4MTHNE +1.97200000E+007 +1.80200000E+000 +3.23040000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXEN-4J<=>H+CYHEXDN13 +7.48700000E+008 +1.39500000E+000 +3.31320000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXEN-4J<=>H+CYHEXDN14 +2.09700000E+009 +1.29900000E+000 +3.33940000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYPENTN-4MJ<=>CYPENTN-4M4J +5.26500000E-007 +5.63900000E+000 +2.45410000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYPENTN-4MJ<=>CYPENTN-4M3J +3.53700000E-016 +8.13800000E+000 +1.45830000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYPENTN-4M3J<=>C5H6+CH3 +4.96100000E+011 +7.17000000E-001 +3.89620000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYPENTN-4M4J<=>CYPENTN-4M3J +3.23900000E-008 +6.22400000E+000 +2.44810000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC6H7=C6H6+H +2.45000000E+036 -6.84000000E+000 +3.88030000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +2.51000000E+048 -1.23030000E+001 +3.29770000E+004 / PLOG / +1.00000000E-002 +2.31000000E+055 -1.39640000E+001 +3.78970000E+004 / PLOG / +1.00000000E-001 +1.72000000E+058 -1.43730000E+001 +4.17540000E+004 / PLOG / +1.00000000E+000 +3.54000000E+056 -1.34430000E+001 +4.37940000E+004 / PLOG / +1.00000000E+001 +5.31000000E+049 -1.10510000E+001 +4.32130000E+004 / PLOG / +1.00000000E+002 +2.45000000E+036 -6.84000000E+000 +3.88030000E+004 / CYC6H7+H=CYHEXDN13 +7.70000000E+014 -3.10000000E-001 +4.35000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.00000000E+064 -1.50200000E+001 +2.38900000E+004 / PLOG / +1.00000000E-002 +9.25000000E+039 -8.59000000E+000 +6.46600000E+003 / PLOG / +1.00000000E-001 +7.00000000E+060 -1.38400000E+001 +2.48460000E+004 / PLOG / +1.00000000E-001 +1.69000000E+034 -6.64000000E+000 +5.19300000E+003 / PLOG / +1.00000000E+000 +5.00000000E+057 -1.27000000E+001 +2.59470000E+004 / PLOG / +1.00000000E+000 +4.53000000E+029 -5.10000000E+000 +4.17200000E+003 / PLOG / +1.00000000E+001 +8.40000000E+052 -1.11300000E+001 +2.59100000E+004 / PLOG / +1.00000000E+001 +2.39000000E+025 -3.68000000E+000 +3.14300000E+003 / PLOG / +1.00000000E+002 +3.45000000E+044 -8.62000000E+000 +2.28420000E+004 / PLOG / +1.00000000E+002 +5.50000000E+020 -2.16000000E+000 +1.91700000E+003 / PLOG / +1.00000000E+003 +7.70000000E+014 -3.10000000E-001 +4.35000000E+002 / PLOG / +1.00000000E+003 +4.57000000E+011 +6.50000000E-001 -6.10000000E+002 / CYC6H7+H=CYHEXDN14 +7.70000000E+014 -3.10000000E-001 +4.35000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.00000000E+064 -1.50200000E+001 +2.38900000E+004 / PLOG / +1.00000000E-002 +9.25000000E+039 -8.59000000E+000 +6.46600000E+003 / PLOG / +1.00000000E-001 +7.00000000E+060 -1.38400000E+001 +2.48460000E+004 / PLOG / +1.00000000E-001 +1.69000000E+034 -6.64000000E+000 +5.19300000E+003 / PLOG / +1.00000000E+000 +5.00000000E+057 -1.27000000E+001 +2.59470000E+004 / PLOG / +1.00000000E+000 +4.53000000E+029 -5.10000000E+000 +4.17200000E+003 / PLOG / +1.00000000E+001 +8.40000000E+052 -1.11300000E+001 +2.59100000E+004 / PLOG / +1.00000000E+001 +2.39000000E+025 -3.68000000E+000 +3.14300000E+003 / PLOG / +1.00000000E+002 +3.45000000E+044 -8.62000000E+000 +2.28420000E+004 / PLOG / +1.00000000E+002 +5.50000000E+020 -2.16000000E+000 +1.91700000E+003 / PLOG / +1.00000000E+003 +7.70000000E+014 -3.10000000E-001 +4.35000000E+002 / PLOG / +1.00000000E+003 +4.57000000E+011 +6.50000000E-001 -6.10000000E+002 / CYHEXDN13=C6H6+H2 +5.66000000E+014 +0.00000000E+000 +6.53100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXDN14=C6H6+H2 +1.15000000E+012 +0.00000000E+000 +4.28400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXDN13+CH3=CYC6H7+CH4 +3.49000000E+000 +3.49400000E+000 +1.40000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXDN13+H=CYC6H7+H2 +2.16000000E+005 +2.66600000E+000 +1.40000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXDN14+H=CYC6H7+H2 +2.16000000E+005 +2.66600000E+000 +1.40000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYHEXDN14+CH3=CYC6H7+CH4 +3.49000000E+000 +3.49400000E+000 +1.40000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H8+H=C6H7-2+H2 +9.92000000E+006 +2.32000000E+000 +1.15660000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H8+O2<=>C6H7-2+HO2 +2.00000000E+013 +0.00000000E+000 +4.98000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H8+O<=>C6H7-2+OH +1.44000000E+005 +2.61000000E+000 +3.02900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H8+OH<=>C6H7-2+H2O +1.54000000E+006 +2.07000000E+000 +1.44058000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING DUP C6H8+OH<=>C6H7-2+H2O +1.62000000E+006 +1.99000000E+000 +2.14993000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING DUP C6H8+HO2<=>C6H7-2+H2O2 +7.51000000E-003 +4.52000000E+000 +1.47100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H6+H=C4H5-N+H2 +3.47000000E+005 +2.78700000E+000 +1.35730000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+O<=>C4H5-N+OH +2.40000000E+011 +7.00000000E-001 +8.95910000E+003 !\Author: ANALOGY TO PROPENE !\Ref: WARNING !\Comment: WARNING C4H6+OH<=>C4H5-N+H2O +1.53000000E+006 +2.07000000E+000 +1.90553000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING DUP C4H6+OH<=>C4H5-N+H2O +3.49000000E+006 +2.04000000E+000 +4.29192000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING DUP C4H6+HO2<=>C4H5-N+H2O2 +1.91000000E+003 +3.05900000E+000 +2.07986000E+004 !\Author: ANALOGY TO PROPENE FROM AB INITIO CALCULATION CARRIED OUT BY JORGE MENDES. !\Ref: WARNING !\Comment: UNPUBLISHED C4H6+O2<=>C4H5-N+HO2 +4.00000000E+013 +0.00000000E+000 +6.22700000E+004 !\Author: ANALOGY FROM PROPENE !\Ref: WARNING !\Comment: WARNING C4H6+CH3=C4H5-N+CH4 +3.77000000E+003 +2.86300000E+000 +1.38530000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+C2H3<=>C4H5-N+C2H4 +3.43700000E-004 +4.73200000E+000 +6.57900000E+000 !\Author: WARNING !\Ref: BURAS ET AL. JPCA, 2015, 119, 7325-7338. !\Comment: WARNING C4H6+H=C4H5-I+H2 +9.92000000E+006 +2.32000000E+000 +1.15660000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+O2<=>C4H5-I+HO2 +2.00000000E+013 +0.00000000E+000 +4.98000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+O<=>C4H5-I+OH +1.44000000E+005 +2.61000000E+000 +3.02900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+OH<=>C4H5-I+H2O +1.54000000E+006 +2.07000000E+000 +1.44058000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING DUP C4H6+OH<=>C4H5-I+H2O +1.62000000E+006 +1.99000000E+000 +2.14993000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: WARNING DUP C4H6+HO2<=>C4H5-I+H2O2 +7.51000000E-003 +4.52000000E+000 +1.47100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+CH3=C4H5-I+CH4 +5.46000000E+004 +2.54700000E+000 +1.18580000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+C2H3<=>C4H5-I+C2H4 +6.21000000E-004 +4.81400000E+000 +4.90200000E+000 !\Author: WARNING !\Ref: BURAS ET AL. JPCA, 2015, 119, 7325-7338. !\Comment: WARNING C4H6+HCO<=>C4H5-I+CH2O +5.16000000E+005 +2.25000000E+000 +1.67600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+CH2OH<=>C4H5-I+CH3OH +1.53000000E+001 +3.11000000E+000 +1.22100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+CH3O2<=>C4H5-I+CH3O2H +1.58000000E+003 +2.81000000E+000 +1.40500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+C2H5<=>C4H5-I+C2H6 +5.01000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ C4H5-N<=>C4H5-I +2.00000000E+060 -1.44600000E+001 +5.86000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING PLOG / +1.32000000E-002 +2.40000000E+060 -1.60800000E+001 +4.75000000E+004 / PLOG / +2.63000000E-002 +1.30000000E+062 -1.63800000E+001 +4.96000000E+004 / PLOG / +1.20000000E-001 +4.90000000E+066 -1.72600000E+001 +5.54000000E+004 / PLOG / +1.00000000E+000 +1.50000000E+067 -1.68900000E+001 +5.91000000E+004 / PLOG / +1.00000000E+001 +2.00000000E+060 -1.44600000E+001 +5.86000000E+004 / C4H5-2<=>C4H5-I +1.50000000E+067 -1.68900000E+001 +5.91000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H3+C2H2<=>C4H4+H +4.90000000E+016 -1.13000000E+000 +1.18000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING PLOG / +1.32000000E-002 +7.20000000E+013 -4.80000000E-001 +6.10000000E+003 / PLOG / +2.63000000E-002 +5.00000000E+014 -7.10000000E-001 +6.70000000E+003 / PLOG / +1.20000000E-001 +4.60000000E+016 -1.25000000E+000 +8.40000000E+003 / PLOG / +1.00000000E+000 +2.00000000E+018 -1.68000000E+000 +1.06000000E+004 / PLOG / +1.00000000E+001 +4.90000000E+016 -1.13000000E+000 +1.18000000E+004 / C2H3+C2H2<=>C4H5-N +8.10000000E+037 -8.09000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING PLOG / +1.32000000E-002 +1.10000000E+031 -7.14000000E+000 +5.60000000E+003 / PLOG / +2.63000000E-002 +1.10000000E+032 -7.33000000E+000 +6.20000000E+003 / PLOG / +1.20000000E-001 +2.40000000E+031 -6.95000000E+000 +5.60000000E+003 / PLOG / +1.00000000E+000 +9.30000000E+038 -8.76000000E+000 +1.20000000E+004 / PLOG / +1.00000000E+001 +8.10000000E+037 -8.09000000E+000 +1.34000000E+004 / C2H3+C2H2<=>C4H5-I +5.10000000E+053 -1.26400000E+001 +2.88000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING PLOG / +1.32000000E-002 +5.00000000E+034 -8.42000000E+000 +7.90000000E+003 / PLOG / +2.63000000E-002 +2.10000000E+036 -8.78000000E+000 +9.10000000E+003 / PLOG / +1.20000000E-001 +1.00000000E+037 -8.77000000E+000 +9.80000000E+003 / PLOG / +1.00000000E+000 +1.60000000E+046 -1.09800000E+001 +1.86000000E+004 / PLOG / +1.00000000E+001 +5.10000000E+053 -1.26400000E+001 +2.88000000E+004 / C2H3+C2H3<=>C4H5-I+H +1.20000000E+022 -2.44000000E+000 +1.36540000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING PLOG / +2.63000000E-002 +1.50000000E+030 -4.95000000E+000 +1.29580000E+004 / PLOG / +1.20000000E-001 +7.20000000E+028 -4.49000000E+000 +1.42730000E+004 / PLOG / +1.00000000E+000 +1.20000000E+022 -2.44000000E+000 +1.36540000E+004 / C2H3+C2H3<=>C4H5-N+H +2.40000000E+020 -2.04000000E+000 +1.53610000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING PLOG / +2.63000000E-002 +1.10000000E+024 -3.28000000E+000 +1.23950000E+004 / PLOG / +1.20000000E-001 +4.60000000E+024 -3.38000000E+000 +1.46500000E+004 / PLOG / +1.00000000E+000 +2.40000000E+020 -2.04000000E+000 +1.53610000E+004 / C4H4+H=C4H5-N +6.20000000E+045 -1.00800000E+001 +1.58000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.32000000E-002 +1.20000000E+051 -1.25700000E+001 +1.23000000E+004 / PLOG / +2.63000000E-002 +4.20000000E+050 -1.23400000E+001 +1.25000000E+004 / PLOG / +1.20000000E-001 +1.10000000E+050 -1.19400000E+001 +1.34000000E+004 / PLOG / +1.00000000E+000 +1.30000000E+051 -1.19200000E+001 +1.65000000E+004 / PLOG / +1.00000000E+001 +6.20000000E+045 -1.00800000E+001 +1.58000000E+004 / C4H4+H=C4H5-I +1.50000000E+048 -1.05800000E+001 +1.88000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.32000000E-002 +6.10000000E+053 -1.31900000E+001 +1.42000000E+004 / PLOG / +2.63000000E-002 +9.60000000E+052 -1.28500000E+001 +1.43000000E+004 / PLOG / +1.20000000E-001 +2.10000000E+052 -1.24400000E+001 +1.55000000E+004 / PLOG / +1.00000000E+000 +4.90000000E+051 -1.19200000E+001 +1.77000000E+004 / PLOG / +1.00000000E+001 +1.50000000E+048 -1.05800000E+001 +1.88000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ C4H71-4=C4H6+H +1.91000000E+029 -4.64000000E+000 +4.59600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.57000000E+061 -1.53400000E+001 +5.35100000E+004 / PLOG / +1.00000000E-002 +2.48000000E+031 -6.49000000E+000 +3.86300000E+004 / PLOG / +1.00000000E-001 +2.61000000E+055 -1.30500000E+001 +5.32000000E+004 / PLOG / +1.00000000E-001 +1.57000000E+029 -5.70000000E+000 +3.82900000E+004 / PLOG / +1.00000000E+000 +1.85000000E+050 -1.12100000E+001 +5.32900000E+004 / PLOG / +1.00000000E+000 +1.20000000E+024 -3.93000000E+000 +3.72900000E+004 / PLOG / +1.00000000E+001 +5.76000000E+044 -9.32000000E+000 +5.31400000E+004 / PLOG / +1.00000000E+001 +2.75000000E+019 -2.34000000E+000 +3.63600000E+004 / PLOG / +1.00000000E+002 +1.91000000E+029 -4.64000000E+000 +4.59600000E+004 / PLOG / +1.00000000E+002 +6.41000000E+020 -2.84000000E+000 +3.65400000E+004 / C4H71-3<=>C4H71-4 +7.59000000E+018 -1.59000000E+000 +5.25740000E+004 !\Author: YANG LI CAUCLATED QRRK !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +5.71000000E+056 -1.35400000E+001 +6.55670000E+004 / PLOG / +1.00000000E+000 +9.57000000E+047 -1.05300000E+001 +6.43290000E+004 / PLOG / +1.00000000E+001 +5.46000000E+032 -5.78000000E+000 +5.87340000E+004 / PLOG / +1.00000000E+002 +7.59000000E+018 -1.59000000E+000 +5.25740000E+004 / C4H71-3=C2H4+C2H3 +3.70000000E+006 +2.13000000E+000 +5.90100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.65000000E+072 -1.83200000E+001 +7.78200000E+004 / PLOG / +1.00000000E-002 +1.83000000E+049 -1.16500000E+001 +6.54100000E+004 / PLOG / +1.00000000E-001 +2.53000000E+070 -1.71400000E+001 +8.05500000E+004 / PLOG / +1.00000000E-001 +3.08000000E+042 -9.35000000E+000 +6.51600000E+004 / PLOG / +1.00000000E+000 +5.29000000E+069 -1.65200000E+001 +8.49000000E+004 / PLOG / +1.00000000E+000 +3.50000000E+029 -5.14000000E+000 +6.30600000E+004 / !PLOG / +1.00000000E+001 -2.34000000E+033 -6.18000000E+000 +6.47800000E+004 / !PLOG / +1.00000000E+001 +3.16000000E+022 -2.54000000E+000 +6.21700000E+004 / PLOG / +1.00000000E+001 4.1500E+25 -3.37 6.5602E+04 / PLOG / +1.00000000E+002 +3.70000000E+006 +2.13000000E+000 +5.90100000E+004 / PLOG / +1.00000000E+002 +3.75000000E+073 -1.68200000E+001 +1.00900000E+005 / C4H71-4=C2H4+C2H3 +1.69000000E+047 -9.72000000E+000 +5.95200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.97000000E+070 -1.82800000E+001 +5.85500000E+004 / PLOG / +1.00000000E-002 +6.59000000E+040 -9.38000000E+000 +4.50100000E+004 / PLOG / +1.00000000E-001 +6.16000000E+062 -1.53800000E+001 +5.79300000E+004 / PLOG / +1.00000000E-001 +1.01000000E+038 -8.30000000E+000 +4.47700000E+004 / PLOG / +1.00000000E+000 +3.18000000E+057 -1.33800000E+001 +5.83600000E+004 / PLOG / +1.00000000E+000 +4.58000000E+033 -6.76000000E+000 +4.40400000E+004 / PLOG / +1.00000000E+001 +1.48000000E+052 -1.14500000E+001 +5.87600000E+004 / PLOG / +1.00000000E+001 +8.26000000E+027 -4.77000000E+000 +4.29100000E+004 / PLOG / +1.00000000E+002 +1.69000000E+047 -9.72000000E+000 +5.95200000E+004 / PLOG / +1.00000000E+002 +2.33000000E+022 -2.88000000E+000 +4.17500000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\O !___________________________________________________________________________________________________________ C4H6+O<=>CH2O+C3H4-A +2.24000000E+011 +6.79000000E-001 +2.14900000E+003 !\Author: THIS REACTION CHANNEL FORMS CH2<=>CHCH AND IT IS ASSUMED THAT THIS RADICAL WILL ISOMERIZE !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +7.78000000E+010 +8.09000000E-001 +1.85700000E+003 / PLOG / +1.00000000E+000 +7.26000000E+010 +8.19000000E-001 +1.82900000E+003 / PLOG / +1.00000000E+001 +2.24000000E+011 +6.79000000E-001 +2.14900000E+003 / C4H6+O<=>C2H3+CH2CHO +2.46000000E+011 +5.62000000E-001 +1.22000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +2.29000000E+011 +5.70000000E-001 +1.18900000E+003 / PLOG / +1.00000000E+000 +1.62000000E+009 +1.25300000E+000 +5.39000000E+002 / PLOG / +1.00000000E+001 +2.46000000E+011 +5.62000000E-001 +1.22000000E+003 / C4H6+O<=>CH2CHCHCHO+H +1.20000000E+013 -3.60000000E-002 +1.49300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.62000000E+012 +4.10000000E-002 +1.34500000E+003 / PLOG / +1.00000000E+000 +7.09000000E+012 +3.20000000E-002 +1.35200000E+003 / PLOG / +1.00000000E+001 +1.20000000E+013 -3.60000000E-002 +1.49300000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ C4H6+OH<=>C4H64,2-1OH +1.34000000E+048 -1.02300000E+001 +2.37720000E+004 !\Author: !ANALOGY TO C3H6+OH !\Ref: WARNING !\Comment: !TOTLE MULTIPLY 2, BRANCHING RATIO 70 PLOG / +1.30000000E-003 +2.15000000E+078 -2.07000000E+001 +3.24020000E+004 / PLOG / +1.30000000E-003 +5.98000000E+059 -1.58400000E+001 +1.15940000E+004 / PLOG / +1.00000000E-002 +2.56000000E+077 -2.00000000E+001 +3.38740000E+004 / PLOG / +1.00000000E-002 +6.81000000E+059 -1.55100000E+001 +1.28980000E+004 / PLOG / +1.30000000E-002 +9.98000000E+075 -1.95800000E+001 +3.28740000E+004 / PLOG / +1.30000000E-002 +2.60000000E+059 -1.53400000E+001 +1.29130000E+004 / PLOG / +2.50000000E-002 +3.44000000E+073 -1.87900000E+001 +3.13610000E+004 / PLOG / +2.50000000E-002 +2.47000000E+058 -1.49300000E+001 +1.29360000E+004 / PLOG / +1.00000000E-001 +9.70000000E+067 -1.70100000E+001 +2.79090000E+004 / PLOG / +1.00000000E-001 +1.26000000E+056 -1.40400000E+001 +1.29450000E+004 / PLOG / +1.31500000E-001 +6.76000000E+066 -1.66400000E+001 +2.71620000E+004 / PLOG / +1.31500000E-001 +3.72000000E+055 -1.38500000E+001 +1.28870000E+004 / PLOG / +1.00000000E+000 +1.82000000E+059 -1.41700000E+001 +2.30790000E+004 / PLOG / +1.00000000E+000 +1.45000000E+050 -1.20400000E+001 +1.14930000E+004 / PLOG / +1.00000000E+001 +7.09000000E+053 -1.22300000E+001 +2.29760000E+004 / PLOG / +1.00000000E+001 +5.98000000E+041 -9.35000000E+000 +8.92100000E+003 / PLOG / +1.00000000E+002 +1.34000000E+048 -1.02300000E+001 +2.37720000E+004 / PLOG / +1.00000000E+002 +2.15000000E+032 -6.31000000E+000 +6.08800000E+003 / C4H6+OH<=>C2H3CHOHCH2 +1.14480000E+048 -1.02300000E+001 +2.18000000E+004 !\Author: !ANALOGY TO C3H6+OH !\Ref: WARNING !\Comment: !TOTLE MULTIPLY 2, BRANCHING RATIO 70 PLOG / +1.30000000E-003 +1.84200000E+078 -2.07000000E+001 +3.04000000E+004 / PLOG / +1.30000000E-003 +5.12400000E+059 -1.58400000E+001 +9.60000000E+003 / PLOG / +1.00000000E-002 +2.19300000E+077 -2.00000000E+001 +3.19000000E+004 / PLOG / +1.00000000E-002 +5.83800000E+059 -1.55100000E+001 +1.09000000E+004 / PLOG / +1.30000000E-002 +8.55000000E+075 -1.95800000E+001 +3.09000000E+004 / PLOG / +1.30000000E-002 +2.23200000E+059 -1.53400000E+001 +1.09000000E+004 / PLOG / +2.50000000E-002 +2.94600000E+073 -1.87900000E+001 +2.94000000E+004 / PLOG / +2.50000000E-002 +2.12100000E+058 -1.49300000E+001 +1.09000000E+004 / PLOG / +1.00000000E-001 +8.31000000E+067 -1.70100000E+001 +2.59000000E+004 / PLOG / +1.00000000E-001 +1.08000000E+056 -1.40400000E+001 +1.09000000E+004 / PLOG / +1.31500000E-001 +5.79600000E+066 -1.66400000E+001 +2.52000000E+004 / PLOG / +1.31500000E-001 +3.18600000E+055 -1.38500000E+001 +1.09000000E+004 / PLOG / +1.00000000E+000 +1.56000000E+059 -1.41700000E+001 +2.11000000E+004 / PLOG / +1.00000000E+000 +1.24200000E+050 -1.20400000E+001 +9.50000000E+003 / PLOG / +1.00000000E+001 +6.07800000E+053 -1.22300000E+001 +2.10000000E+004 / PLOG / +1.00000000E+001 +5.12400000E+041 -9.35000000E+000 +7.82000000E+003 / PLOG / +1.00000000E+002 +1.14480000E+048 -1.02300000E+001 +2.18000000E+004 / PLOG / +1.00000000E+002 +1.83900000E+032 -6.31000000E+000 +4.99000000E+003 / !=========================================================================================================== !\SUBSPECIES: C4H64,2-1OH\C2H3CHOHCH2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION_AND_BETA_SCISSION !___________________________________________________________________________________________________________ C4H64,2-1OH<=>C4H7O2-1 +8.62000000E+014 -1.77000000E+000 +1.25000000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !COMMENTS EA+1 KCAL/MOL !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +6.32000000E+011 -1.20000000E+000 +1.07820000E+004 / PLOG / +1.00000000E+000 +1.99000000E+008 +1.20000000E-001 +1.04170000E+004 / PLOG / +1.00000000E+001 +1.87000000E+008 +2.10000000E-001 +1.06600000E+004 / PLOG / +1.00000000E+002 +8.62000000E+014 -1.77000000E+000 +1.25000000E+004 / C4H7O2-1<=>CH2O+C3H5-S +1.03000000E+023 -3.11000000E+000 +1.76910000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +5.09000000E+023 -3.85000000E+000 +1.57210000E+004 / PLOG / +1.00000000E+000 +6.73000000E+034 -7.46000000E+000 +1.93320000E+004 / PLOG / +1.00000000E+001 +1.48000000E+030 -5.62000000E+000 +1.90260000E+004 / PLOG / +1.00000000E+002 +1.03000000E+023 -3.11000000E+000 +1.76910000E+004 / C2H3CHOHCH2<=>C4H71-O +1.29000000E+015 -1.99000000E+000 +2.77000000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +1.27000000E-041 +1.43600000E+001 +5.31800000E+003 / PLOG / +1.00000000E+000 +1.59000000E-018 +7.29000000E+000 +1.27050000E+004 / PLOG / +1.00000000E+002 +1.29000000E+015 -1.99000000E+000 +2.77000000E+004 / C4H64,2-1OH<=>C4H7O1-4 +1.29000000E+015 -1.99000000E+000 +2.77000000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +1.27000000E-041 +1.43600000E+001 +5.31800000E+003 / PLOG / +1.00000000E+000 +1.59000000E-018 +7.29000000E+000 +1.27050000E+004 / PLOG / +1.00000000E+002 +1.29000000E+015 -1.99000000E+000 +2.77000000E+004 / C4H7O1-4<=>CH2O+C3H5-A +1.03000000E+023 -3.11000000E+000 +1.76910000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +5.09000000E+023 -3.85000000E+000 +1.57210000E+004 / PLOG / +1.00000000E+000 +6.73000000E+034 -7.46000000E+000 +1.93320000E+004 / PLOG / +1.00000000E+001 +1.48000000E+030 -5.62000000E+000 +1.90260000E+004 / PLOG / +1.00000000E+002 +1.03000000E+023 -3.11000000E+000 +1.76910000E+004 / C4H71-O<=>CH3+C2H3CHO +5.15000000E+022 -3.11000000E+000 +1.76910000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !COMMENT !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +2.55000000E+023 -3.85000000E+000 +1.57210000E+004 / PLOG / +1.00000000E+000 +3.37000000E+034 -7.46000000E+000 +1.93320000E+004 / PLOG / +1.00000000E+001 +7.40000000E+029 -5.62000000E+000 +1.90260000E+004 / PLOG / +1.00000000E+002 +5.15000000E+022 -3.11000000E+000 +1.76910000E+004 / C4H71-O<=>CH3CHO+C2H3 +5.15000000E+022 -3.11000000E+000 +1.76910000E+004 !\Author: P. ZHANG ET AL., JPCA, 2013, 117, 1890-1906. !ANALOGY TO BUTANOL !COMMENT !\Ref: WARNING !\Comment: WARNING PLOG / +1.30000000E-001 +2.55000000E+023 -3.85000000E+000 +1.57210000E+004 / PLOG / +1.00000000E+000 +3.37000000E+034 -7.46000000E+000 +1.93320000E+004 / PLOG / +1.00000000E+001 +7.40000000E+029 -5.62000000E+000 +1.90260000E+004 / PLOG / +1.00000000E+002 +5.15000000E+022 -3.11000000E+000 +1.76910000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3CHOHCH2+O2<=>C4H51,3OH2+HO2 +8.37000000E-001 +3.59000000E+000 +1.19600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: AC5H11+O2<=>AC5H10+HO2 !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H4CH2OH-3O<=>CH2OH+C2H3CHO +2.70000000E+014 +0.00000000E+000 +2.39036100E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H4CH2OH-3O<=>HOCH2CHO+C2H3 +2.70000000E+014 +0.00000000E+000 +2.39036100E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H4CH2OH-3O<=>C2H3COCH2OH+H +3.50000000E+011 +1.00000000E+000 +1.85585800E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H4CH2OH-1O=>CH2O+C2H2+CH2OH +2.70000000E+014 +0.00000000E+000 +2.39036100E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\HO2 !___________________________________________________________________________________________________________ C4H6+HO2<=>C4H61OOH3-4 +4.18000000E+001 +3.21000000E+000 +9.20000000E+003 !\Author: WARNING !\Ref: VILLANO ET AL. JPCA, 2013, 117, 6458-6473. !COMMENT !\Comment: WARNING C4H71-3O2<=>C4H6+HO2 +4.11000000E+008 +9.86000000E-001 +2.64000000E+004 !\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING C4H71-3O2<=>C4H61OOH3-4 +5.17000000E-005 +4.56500000E+000 +2.54000000E+004 !\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: C4H5-I+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C4H5-I+O2=>C2H3+CH2CO+O +1.04000000E-001 +3.80000000E+000 +1.00700000E+004 !\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING PLOG / +1.00000000E-003 +6.71000000E+004 +1.80000000E+000 +5.16000000E+002 / PLOG / +1.00000000E-002 +4.38000000E+007 +1.00000000E+000 +6.86000000E+003 / PLOG / +1.00000000E-001 +1.77000000E+011 -1.00000000E-002 +9.53000000E+003 / PLOG / +1.00000000E+000 +1.02000000E+012 -1.60000000E-001 +1.15300000E+004 / PLOG / +1.00000000E+001 +6.11000000E+007 +1.16000000E+000 +1.17200000E+004 / PLOG / +1.00000000E+002 +1.04000000E-001 +3.80000000E+000 +1.00700000E+004 / C4H5-I+O2<=>C2H3CO+CH2O +2.19000000E+009 +1.08000000E+000 +1.24200000E+004 !\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING PLOG / +1.00000000E-003 +1.50000000E+015 -1.08000000E+000 +3.77000000E+003 / PLOG / +1.00000000E-002 +3.88000000E+018 -2.05000000E+000 +6.06000000E+003 / PLOG / +1.00000000E-001 +6.85000000E+020 -2.64000000E+000 +8.49000000E+003 / PLOG / +1.00000000E+000 +4.52000000E+019 -2.20000000E+000 +9.99000000E+003 / PLOG / +1.00000000E+001 +8.21000000E+015 -1.00000000E+000 +1.11100000E+004 / PLOG / +1.00000000E+002 +2.19000000E+009 +1.08000000E+000 +1.24200000E+004 / C4H5-I+O2<=>CH2CHO+CH2CO +1.53000000E+006 +1.71000000E+000 +1.41900000E+004 !\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING PLOG / +1.00000000E-003 +3.09000000E+007 +9.10000000E-001 +4.48000000E+003 / PLOG / +1.00000000E-002 +7.45000000E+010 -5.00000000E-002 +6.56000000E+003 / PLOG / +1.00000000E-001 +3.23000000E+014 -1.06000000E+000 +9.38000000E+003 / PLOG / +1.00000000E+000 +7.40000000E+015 -1.37000000E+000 +1.19100000E+004 / PLOG / +1.00000000E+001 +1.80000000E+014 -7.90000000E-001 +1.40000000E+004 / PLOG / +1.00000000E+002 +1.53000000E+006 +1.71000000E+000 +1.41900000E+004 / C4H5-I+O2<=>C4H4+HO2 +7.96000000E+001 +3.10000000E+000 +1.26900000E+004 !\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING PLOG / +1.00000000E-003 +1.53000000E+004 +2.17000000E+000 +6.80000000E+003 / PLOG / +1.00000000E-002 +1.82000000E+006 +1.58000000E+000 +8.03000000E+003 / PLOG / +1.00000000E-001 +7.56000000E+009 +5.60000000E-001 +1.05500000E+004 / PLOG / +1.00000000E+000 +2.14000000E+011 +2.10000000E-001 +1.27600000E+004 / PLOG / +1.00000000E+001 +6.79000000E+007 +1.31000000E+000 +1.32200000E+004 / PLOG / +1.00000000E+002 +7.96000000E+001 +3.10000000E+000 +1.26900000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: QOOH<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3COOCH2<=>C2H3CO+CH2O +6.21000000E+019 -1.99000000E+000 +2.89900000E+004 !\Author: WARNING !\Ref: RUTZ ET AL., JPCA, 2011, 115, 1018-1026. !\Comment: WARNING PLOG / +1.00000000E-003 +5.71000000E+043 -1.04000000E+001 +3.31500000E+004 / PLOG / +1.00000000E-002 +1.47000000E+043 -9.90000000E+000 +3.41300000E+004 / PLOG / +1.00000000E-001 +1.42000000E+040 -8.71000000E+000 +3.41400000E+004 / PLOG / +1.00000000E+000 +3.42000000E+033 -6.46000000E+000 +3.27300000E+004 / PLOG / +1.00000000E+001 +4.30000000E+026 -4.19000000E+000 +3.09600000E+004 / PLOG / +1.00000000E+002 +6.21000000E+019 -1.99000000E+000 +2.89900000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: C4H5-I+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C3H3CH2O<=>C3H3+CH2O +2.70000000E+014 +0.00000000E+000 +2.39036100E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H3CH2O<=>C3H3CHO+H +3.50000000E+012 +1.00000000E+000 +1.85585800E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H3CHO+OH=>C3H3+CO+H2O +3.73000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: SP !\Ref: ABSTRACTIONS ALDEHYDIC H BY OH_RATE RULE KUKKADAPU1.LLNL.GOV !\Comment: WARNING C3H3CHO+HO2=>C3H3+CO+H2O2 +1.17730000E-004 +4.92000000E+000 +3.68430000E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING C3H3CHO+CH3=>C3H3+CO+CH4 +1.24879000E+000 +3.63000000E+000 +4.32890000E+003 !\Author: WARNING !\Ref: J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: C4H5-N+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C4H5-N+O2<=>CH2CHCHCHO+O +9.28000000E+025 -3.80000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING PLOG / +1.00000000E-002 +7.16000000E+020 -2.67000000E+000 +6.74200000E+003 / PLOG / +1.00000000E-002 +1.24000000E+010 +6.20000000E-001 -2.77600000E+002 / PLOG / +1.00000000E-001 +7.02000000E+020 -2.67000000E+000 +6.71300000E+003 / PLOG / +1.00000000E-001 +1.29000000E+010 +6.20000000E-001 -2.47700000E+002 / PLOG / +3.16000000E-001 +8.97000000E+020 -2.70000000E+000 +6.72400000E+003 / PLOG / +3.16000000E-001 +1.51000000E+010 +6.00000000E-001 -1.62500000E+002 / PLOG / +1.00000000E+000 +6.45000000E+020 -2.65000000E+000 +6.48900000E+003 / PLOG / +1.00000000E+000 +1.84000000E+010 +5.80000000E-001 +3.84000000E+001 / PLOG / +3.16000000E+000 +4.09000000E+020 -2.53000000E+000 +6.40600000E+003 / PLOG / +3.16000000E+000 +8.86000000E+009 +6.70000000E-001 +2.48000000E+002 / PLOG / +1.00000000E+001 +1.60000000E+023 -3.22000000E+000 +8.69700000E+003 / PLOG / +1.00000000E+001 +6.67000000E+009 +7.20000000E-001 +7.78100000E+002 / PLOG / +3.16000000E+001 +2.85000000E+025 -3.77000000E+000 +1.15300000E+004 / PLOG / +3.16000000E+001 +1.43000000E+009 +9.20000000E-001 +1.21900000E+003 / PLOG / +1.00000000E+002 +9.28000000E+025 -3.80000000E+000 +1.39100000E+004 / PLOG / +1.00000000E+002 +7.14000000E+007 +1.28000000E+000 +1.40100000E+003 / C4H5-N+O2<=>C2H3CHO+HCO +1.52000000E+033 -6.28000000E+000 +1.60000000E+004 !\Author: !HALF OF THE ANALOGY !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING PLOG / +1.00000000E-002 +1.39000000E+036 -7.60000000E+000 +1.26400000E+004 / PLOG / +1.00000000E-002 +2.52000000E+015 -1.28000000E+000 +5.15300000E+002 / PLOG / +1.00000000E-001 +1.35000000E+036 -7.60000000E+000 +1.26100000E+004 / PLOG / +1.00000000E-001 +2.55000000E+015 -1.28000000E+000 +5.13000000E+002 / PLOG / +3.16000000E-001 +1.09000000E+036 -7.57000000E+000 +1.24900000E+004 / PLOG / +3.16000000E-001 +2.67000000E+015 -1.29000000E+000 +5.20600000E+002 / PLOG / +1.00000000E+000 +1.52000000E+035 -7.32000000E+000 +1.18200000E+004 / PLOG / +1.00000000E+000 +3.38000000E+015 -1.31000000E+000 +6.45700000E+002 / PLOG / +3.16000000E+000 +7.95000000E+035 -7.47000000E+000 +1.24600000E+004 / PLOG / +3.16000000E+000 +5.25000000E+015 -1.36000000E+000 +1.06600000E+003 / PLOG / +1.00000000E+001 +2.88000000E+035 -7.20000000E+000 +1.34300000E+004 / PLOG / +1.00000000E+001 +1.42000000E+015 -1.18000000E+000 +1.42900000E+003 / PLOG / +3.16000000E+001 +1.77000000E+020 -2.57000000E+000 +5.57800000E+003 / PLOG / +3.16000000E+001 +5.70000000E+068 -1.92300000E+001 +1.47600000E+004 / PLOG / +1.00000000E+002 +1.52000000E+033 -6.28000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+002 +2.34000000E+010 +1.90000000E-001 +8.30600000E+002 / C4H5-N+O2=>C2H3CHO+H+CO +3.54000000E+033 -6.28000000E+000 +1.60000000E+004 !\Author: !HALF OF THE ANALOGY !\Ref: ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779. !\Comment: WARNING PLOG / +1.00000000E-002 +3.24000000E+036 -7.60000000E+000 +1.26400000E+004 / PLOG / +1.00000000E-002 +5.90000000E+015 -1.28000000E+000 +5.15300000E+002 / PLOG / +1.00000000E-001 +3.15000000E+036 -7.60000000E+000 +1.26100000E+004 / PLOG / +1.00000000E-001 +5.95000000E+015 -1.28000000E+000 +5.13000000E+002 / PLOG / +3.16000000E-001 +2.53000000E+036 -7.57000000E+000 +1.24900000E+004 / PLOG / +3.16000000E-001 +6.25000000E+015 -1.29000000E+000 +5.20600000E+002 / PLOG / +1.00000000E+000 +3.54000000E+035 -7.32000000E+000 +1.18200000E+004 / PLOG / +1.00000000E+000 +7.90000000E+015 -1.31000000E+000 +6.45700000E+002 / PLOG / +3.16000000E+000 +1.86000000E+036 -7.47000000E+000 +1.24600000E+004 / PLOG / +3.16000000E+000 +1.22000000E+016 -1.36000000E+000 +1.06600000E+003 / PLOG / +1.00000000E+001 +6.70000000E+035 -7.20000000E+000 +1.34300000E+004 / PLOG / +1.00000000E+001 +3.32000000E+015 -1.18000000E+000 +1.42900000E+003 / PLOG / +3.16000000E+001 +4.13000000E+020 -2.57000000E+000 +5.57800000E+003 / PLOG / +3.16000000E+001 +1.33000000E+069 -1.92300000E+001 +1.47600000E+004 / PLOG / +1.00000000E+002 +3.54000000E+033 -6.28000000E+000 +1.60000000E+004 / PLOG / +1.00000000E+002 +5.45000000E+010 +1.90000000E-001 +8.30600000E+002 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH_WITH_C2H2 !___________________________________________________________________________________________________________ C4H5-N+C2H2<=>C6H6+H +1.65000000E+016 -1.01000000E+000 +9.48000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: !REF PLOG / +1.00000000E-002 +1.37000000E+016 -1.00000000E+000 +8.89600000E+003 / PLOG / +2.50000000E-002 +2.94000000E+016 -1.09000000E+000 +9.25900000E+003 / PLOG / +1.00000000E-001 +1.37000000E+016 -1.00000000E+000 +8.89800000E+003 / PLOG / +1.00000000E+000 +1.39000000E+016 -1.00000000E+000 +8.90000000E+003 / PLOG / +1.00000000E+001 +1.69000000E+016 -1.03000000E+000 +8.96700000E+003 / PLOG / +1.00000000E+002 +1.65000000E+016 -1.01000000E+000 +9.48000000E+003 / C4H5-N+C2H2<=>FULVENE+H +1.23000000E+020 -2.00000000E+000 +1.61520000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: !REF PLOG / +1.00000000E-002 +1.52000000E+015 -7.60000000E-001 +8.76700000E+003 / PLOG / +2.50000000E-002 +1.51000000E-068 -7.60000000E-001 +8.76700000E+003 / PLOG / +1.00000000E-001 +1.52000000E+015 -7.60000000E-001 +8.76900000E+003 / PLOG / +1.00000000E+000 +4.62000000E+015 -8.90000000E-001 +9.14200000E+003 / PLOG / +1.00000000E+001 +1.74000000E+019 -1.86000000E+000 +1.23830000E+004 / PLOG / +1.00000000E+002 +1.23000000E+020 -2.00000000E+000 +1.61520000E+004 / C4H5-N+C2H2<=>CH2CHCHCHCCH+H +2.97000000E+010 +1.03000000E+000 +1.94410000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: !REF PLOG / +1.00000000E-002 +1.12000000E+009 +1.39000000E+000 +1.73330000E+004 / PLOG / +2.50000000E-002 +1.14000000E+009 +1.39000000E+000 +1.73410000E+004 / PLOG / +1.00000000E-001 +1.46000000E+009 +1.36000000E+000 +1.74400000E+004 / PLOG / +1.00000000E+000 +1.13000000E+009 +1.39000000E+000 +1.73330000E+004 / PLOG / +1.00000000E+001 +5.10000000E+009 +1.21000000E+000 +1.80120000E+004 / PLOG / +1.00000000E+002 +2.97000000E+010 +1.03000000E+000 +1.94410000E+004 / CH2CHCHCHCCH+OH=>2C2H2+C2H+H2O +7.65000000E+005 +2.07000000E+000 +1.90553000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY DUP CH2CHCHCHCCH+OH=>2C2H2+C2H+H2O +1.75000000E+006 +2.04000000E+000 +4.29192000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ C4H5-I+C2H2<=>C6H6+H +5.37000000E+032 -5.84000000E+000 +3.50228620E+004 !\Author: WARNING !\Ref: WARNING !\Comment: !REF PLOG / +1.00000000E-002 +1.47000000E+023 -3.28000000E+000 +2.49070450E+004 / PLOG / +2.50000000E-002 +1.47000000E+023 -3.28000000E+000 +2.49070450E+004 / PLOG / +1.00000000E-001 +1.47000000E+023 -3.28000000E+000 +2.49070450E+004 / PLOG / +1.00000000E+000 +1.67000000E+023 -3.30000000E+000 +2.49587070E+004 / PLOG / +1.00000000E+001 +8.25000000E+024 -3.76000000E+000 +2.65622160E+004 / PLOG / +1.00000000E+002 +5.37000000E+032 -5.84000000E+000 +3.50228620E+004 / C4H5-I+C2H2<=>FULVENE+H +5.22000000E+041 -7.94000000E+000 +3.95969360E+004 !\Author: WARNING !\Ref: WARNING !\Comment: !REF PLOG / +1.00000000E-002 +6.50000000E+024 -3.44000000E+000 +2.03190620E+004 / PLOG / +2.50000000E-002 +1.01000000E+034 -5.94000000E+000 +2.87856690E+004 / PLOG / +1.00000000E-001 +6.50000000E+024 -3.44000000E+000 +2.03190620E+004 / PLOG / +1.00000000E+000 +6.80000000E+024 -3.45000000E+000 +2.03369450E+004 / PLOG / +1.00000000E+001 +9.70000000E+025 -3.76000000E+000 +2.13264710E+004 / PLOG / +1.00000000E+002 +5.22000000E+041 -7.94000000E+000 +3.95969360E+004 / C4H5-I+C2H2<=>C4H5-2C2H+H +4.70000000E+023 -2.73000000E+000 +3.61415430E+004 !\Author: WARNING !\Ref: WARNING !\Comment: !REF PLOG / +1.00000000E-002 +5.59000000E+018 -1.43000000E+000 +3.03414900E+004 / PLOG / +2.50000000E-002 +5.70000000E+018 -1.43000000E+000 +3.03514250E+004 / PLOG / +1.00000000E-001 +7.29000000E+018 -1.46000000E+000 +3.04646840E+004 / PLOG / +1.00000000E+000 +5.59000000E+018 -1.43000000E+000 +3.03414900E+004 / PLOG / +1.00000000E+001 +5.62000000E+019 -1.69000000E+000 +3.14343400E+004 / PLOG / +1.00000000E+002 +4.70000000E+023 -2.73000000E+000 +3.61415430E+004 / C4H5-2C2H+OH=>C2H2+C4H2+H+H2O +7.65000000E+005 +2.07000000E+000 +1.90553000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY DUP C4H5-2C2H+OH=>C2H2+C4H2+H+H2O +1.75000000E+006 +2.04000000E+000 +4.29192000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY DUP C4H5-2C2H+OH=>C2H3+C4H2+H2O +7.65000000E+005 +2.07000000E+000 +1.90553000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY DUP C4H5-2C2H+OH=>C2H3+C4H2+H2O +1.75000000E+006 +2.04000000E+000 +4.29192000E+003 !\Author: WARNING !\Ref: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\Comment: ANALOGY DUP !=========================================================================================================== !\ENDSUBSPECIES: C4H64,2-1OH\C2H3CHOHCH2 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H3CHOCH2\C4H6O25\C4H6O23\C4H4O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C4H4O<=>CO+C3H4-P +1.78000000E+015 +0.00000000E+000 +7.75000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H4O<=>C2H2+CH2CO +5.01000000E+014 +0.00000000E+000 +7.75000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H3CHOCH2\C4H6O25\C4H6O23\C4H4O !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H6 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H612 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C4H612=C4H6 +1.86000000E+072 -1.69100000E+001 +1.02000000E+005 !\Author: KUKKADAPU1@LLNL.GOV, LOCKHART J.PHYS.CHEM.A 20(2017) 3827-3850 ! !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +3.24000000E+078 -1.89000000E+001 +1.03000000E+005 / PLOG / +7.89000000E-002 +1.74000000E+077 -1.84600000E+001 +1.04000000E+005 / PLOG / +1.58000000E-001 +7.08000000E+074 -1.77100000E+001 +1.03000000E+005 / PLOG / +3.16000000E-001 +1.86000000E+072 -1.69100000E+001 +1.02000000E+005 / C3H3+CH3=C4H612 +6.52000000E+021 -2.53000000E+000 +3.62000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.94700000E-002 +4.68000000E+049 -1.13300000E+001 +1.28900000E+004 / PLOG / +7.89500000E-002 +8.04000000E+047 -1.07300000E+001 +1.25300000E+004 / PLOG / +1.57900000E-001 +6.96000000E+045 -1.00400000E+001 +1.20200000E+004 / PLOG / +3.15800000E-001 +3.34000000E+043 -9.29000000E+000 +1.13600000E+004 / PLOG / +1.00000000E+000 +1.79000000E+039 -7.93000000E+000 +1.00200000E+004 / PLOG / +3.16200000E+000 +4.88000000E+034 -6.49000000E+000 +8.45800000E+003 / PLOG / +1.00000000E+001 +1.22000000E+030 -5.07000000E+000 +6.79100000E+003 / PLOG / +3.16200000E+001 +5.16000000E+025 -3.72000000E+000 +5.13900000E+003 / PLOG / +1.00000000E+002 +6.52000000E+021 -2.53000000E+000 +3.62000000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H612+H<=>C4H5-I+H2 +1.70000000E+005 +2.50000000E+000 +2.49000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H612+CH3<=>C4H5-I+CH4 +7.00000000E+013 +0.00000000E+000 +1.85000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H612+O<=>C4H5-I+OH +1.80000000E+011 +7.00000000E-001 +5.88000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H612+OH<=>C4H5-I+H2O +3.10000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ C4H612+H<=>C3H4-A+CH3 +2.00000000E+013 +0.00000000E+000 +2.00000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H612+H<=>C3H4-P+CH3 +2.00000000E+013 +0.00000000E+000 +2.00000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\O !___________________________________________________________________________________________________________ C4H612+O<=>CH2CO+C2H4 +1.20000000E+008 +1.65000000E+000 +3.27000000E+002 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H612 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H6-2 !\MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ /YL WORK !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C4H6-2<=>C4H612 +6.90000000E+013 +0.00000000E+000 +6.45695520E+004 !\Author: WARNING !\Ref: PEUKERT ET AL.ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL 223 427-446 2009 !\Comment: WARNING C4H6-2<=>H+C4H5-2 +3.80000000E+015 +0.00000000E+000 +8.91586770E+004 !\Author: WARNING !\Ref: PEUKERT ET AL.ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL 223 427-446 2009 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H6-2+H<=>C4H5-2+H2 +3.40000000E+005 +2.50000000E+000 +2.49000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H6-2+CH3<=>C4H5-2+CH4 +1.40000000E+014 +0.00000000E+000 +1.85000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ C4H6-2+H<=>C4H612+H +2.00000000E+013 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H6-2+H<=>CH3+C3H4-P +2.60000000E+005 +2.50000000E+000 +1.00000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H6-2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H4 !\MECHCOMMENTS: THE C3H3+HCCO REACTION IS HARD TO FIND A LOCATION FOR. DOES THIS REACTION PROCEED THROUGH 1,3,4-PENTATRIENE-1-ONE? KPS HAS CHEMISTRY IN FURANS MECHANISM. !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C4H3-I+H<=>C4H4 +3.40000000E+043 -9.01000000E+000 +1.21200000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C2H+C2H3=C4H4 1E13 0 0 !\AUTHOR: SN REF:ESTIMATE C4H4=C2H2+C2H2 4.10E+13 0.050 88290 !WAGNON1@LLNL.GOV! ZADOR JPCA 121 (2017) 4203-4217 PLOG / 9.87E-04 1.13E+62 -14.550 111800 / PLOG / 9.87E-04 7.41E+88 -23.730 113700 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.5%, 4.6% PLOG / 9.87E-03 4.22E+68 -16.040 121600 / PLOG / 9.87E-03 3.04E+43 -9.310 98770 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.2%, 2.7% PLOG / 9.87E-02 6.18E+48 -10.910 101100 / PLOG / 9.87E-02 3.97E+59 -13.180 118300 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.0%, 3.4% PLOG / 9.87E-01 1.33E+51 -10.540 115800 / PLOG / 9.87E-01 2.35E+41 -8.590 98480 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.9%, 7.3% PLOG / 9.87E+00 1.51E+31 -5.440 94500 / PLOG / 9.87E+00 2.44E+40 -7.360 111000 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.6%, 7.5% PLOG / 9.87E+01 3.27E+36 -6.150 112200 / PLOG / 9.87E+01 1.82E+17 -1.130 89130 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.5%, 3.4% !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C4H4+H<=>C4H3-N+H2 +6.65000000E+005 +2.53000000E+000 +1.22400000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H4+OH<=>C4H3-N+H2O +3.10000000E+007 +2.00000000E+000 +3.43000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H4+CH3=C4H3-N+CH4 +4.88000000E+002 +2.94700000E+000 +1.51480000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DUP C4H4+CH3=C4H3-N+CH4 +8.13000000E-005 +4.41700000E+000 +8.83600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DUP C4H4+CH3=>C5H6-L+H +1.24000000E+034 -6.47300000E+000 +1.46280000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +2.44000000E+058 -1.54330000E+001 +1.45200000E+004 / PLOG / +1.00000000E-002 +8.47000000E+059 -1.54730000E+001 +1.74840000E+004 / PLOG / +1.00000000E-001 +7.75000000E+060 -1.53310000E+001 +2.07120000E+004 / PLOG / +1.00000000E+000 +1.63000000E+057 -1.38480000E+001 +2.17650000E+004 / PLOG / +1.00000000E+001 +8.13000000E+047 -1.07740000E+001 +1.96880000E+004 / PLOG / +1.00000000E+002 +1.24000000E+034 -6.47300000E+000 +1.46280000E+004 / C4H4+H=C4H3-I+H2 +1.22000000E+003 +3.10000000E+000 +5.34400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DUP C4H4+H=C4H3-I+H2 +5.43000000E+013 +0.00000000E+000 +1.36760000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DUP C4H4+OH<=>C4H3-I+H2O +1.55000000E+007 +2.00000000E+000 +4.30000000E+002 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H4+CH3<=>C4H3-I+CH4 +5.00000000E+013 +0.00000000E+000 +1.98000000E+004 !\Author: !C4H4+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\O !___________________________________________________________________________________________________________ C4H4+O<=>C3H3+HCO +6.00000000E+008 +1.45000000E+000 -8.60000000E+002 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ C4H4+OH<=>CH2O+C3H3 +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H2+C2H(+M)<=>C4H3-N(+M) +8.30000000E+010 +8.99000000E-001 -3.63000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.24000000E+031 -4.71800000E+000 +1.87100000E+003 / TROE / +1.00000000E+000 +1.00000000E+002 +5.61300000E+003 +1.33900000E+004 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H2 / +2.5000 / C2H4 / +2.5000 / C2H6 / +3.0000 / H2O / +6.0000 / C2H2+C2H(+M)<=>C4H3-I(+M) +8.30000000E+010 +8.99000000E-001 -3.63000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.24000000E+031 -4.71800000E+000 +1.87100000E+003 / TROE / +1.00000000E+000 +1.00000000E+002 +5.61300000E+003 +1.33900000E+004 / CO / +1.5000 / H2 / +2.0000 / CH4 / +2.0000 / CO2 / +2.0000 / C2H2 / +2.5000 / C2H4 / +2.5000 / C2H6 / +3.0000 / H2O / +6.0000 / C4H2+H<=>C4H3-N +1.10000000E+042 -8.72000000E+000 +1.53000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H2+H<=>C4H3-I +1.10000000E+030 -4.92000000E+000 +1.08000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-N<=>C4H3-I +4.10000000E+043 -9.49000000E+000 +5.30000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ C4H3-N+H<=>C4H3-I+H +2.50000000E+020 -1.67000000E+000 +1.08000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-N+H<=>C2H2+H2CC +6.30000000E+025 -3.34000000E+000 +1.00140000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-N+H<=>C4H4 +2.00000000E+047 -1.02600000E+001 +1.30700000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-N+H<=>C4H2+H2 +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-N+OH<=>C4H2+H2O +2.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-N+C2H3<=>C3H3+C3H3 +4.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H3+CH<=>C4H3-I+H +5.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-I+H<=>C2H2+H2CC +2.80000000E+023 -2.55000000E+000 +1.07800000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-I+H<=>C4H2+H2 +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-I+OH<=>C4H2+H2O +4.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-I+O2<=>HCCO+CH2CO +7.86000000E+016 -1.80000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING C4H3-I+CH2<=>C3H4-A+C2H +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230(2005) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ C4H4+C2H<=>L-C6H4+H +1.20000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H3-N+C2H2<=>L-C6H4+H +2.50000000E+014 -5.60000000E-001 +1.06000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H3-N+C2H2<=>C-C6H4+H +6.90000000E+046 -1.00100000E+001 +3.01000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H3-N+C2H2<=>C6H5 +9.60000000E+070 -1.77700000E+001 +3.13000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H3-I+CH3<=>C5H6 +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230(2005) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISCELLANEOUS !___________________________________________________________________________________________________________ C3H3+HCCO<=>C4H4+CO +2.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H4 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C4H2 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ H2CC+C2H2(+M)<=>C4H4(+M) +3.50000000E+005 +2.05500000E+000 -2.40000000E+003 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING LOW / +1.40000000E+060 -1.25990000E+001 +7.41700000E+003 / TROE / +9.80000000E-001 +5.60000000E+001 +5.80000000E+002 +4.16400000E+003 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H2 / +3.0000 / C2H4 / +3.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ C2H2+C2H<=>C4H2+H +9.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H2+OH<=>H2C4O+H +6.60000000E+012 +0.00000000E+000 -4.10000000E+002 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H2+OH<=>CO+C3H3 +2.58000000E+019 -2.44000000E+000 +3.03400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H2C4O+H<=>C2H2+HCCO +5.00000000E+013 +0.00000000E+000 +3.00000000E+003 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING H2C4O+OH<=>CH2CO+HCCO +1.00000000E+007 +2.00000000E+000 +2.00000000E+003 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ C4H2+C2H<=>C6H2+H +9.60000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C4H2+C2H<=>C6H3 +4.50000000E+037 -7.68000000E+000 +7.10000000E+003 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C4H2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC3H7CHO !\MECHCOMMENTS: THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4 /C5 INTERMEDIATES. MATTEO PELUCCHI ALDEHYDES MECHANISMS NEED TO BE INCORPORATED. !\MECHCOMMENTS: NAMING SCHEMES FOR PELUCCHI ALDEHYDE CHEMISTRY MAY BE DIFFERENT IN HIS MECHANISM !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ NC3H7CHO<=>CH3+CH2CH2CHO 1.63E+24 -2.246 90369.3 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !PLOG / 1.00E-02 5.08E+75 -18.00 112571. / !PLOG / 1.00E-01 1.06E+74 -17.16 114909. / !PLOG / 1.00E+00 4.34E+68 -15.32 114871. / !PLOG / 2.00E+00 1.18E+66 -14.51 114150. / !PLOG / 5.00E+00 9.02E+61 -13.24 112595. / !PLOG / 1.00E+01 2.09E+58 -12.14 110957./ !PLOG / 2.00E+01 1.98E+54 -10.95 108941./ !PLOG / 1.00E+02 1.17E+44 -7.96 103173./ !NC3H7CHO<=>C2H5+CH2CHO 15.12E+27 -3.5 84479.1 !*2.0 \Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING NC3H7CHO<=>C2H5+CH2CHO 7.56E+27 -3.5 81479.1 !-3KCAL \Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !NC3H7CHO<=>C2H5+CH2CHO 7.56E+27 -3.5 84479.1 ! \Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !PLOG / 1.00E-02 1.06E+84 -20.36 111587. / !PLOG / 1.00E-01 3.81E+79 -18.78 112049. / !PLOG / 1.00E+00 2.77E+71 -16.21 109808. / !PLOG / 2.00E+00 1.32E+68 -15.20 108415. / !PLOG / 5.00E+00 1.38E+63 -13.70 106038. / !PLOG / 1.00E+01 1.00E+59 -12.48 103870. / !PLOG / 2.00E+01 4.47E+54 -11.21 101449. / !PLOG / 1.00E+02 3.29E+44 -8.27 95388. / !NC3H7CHO<=>NC3H7+HCO 2.24E+28 -3.51 86757.5 !*2.0\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING NC3H7CHO<=>NC3H7+HCO 1.12E+28 -3.51 83757.5 !-3kCal\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !NC3H7CHO<=>NC3H7+HCO 1.12E+28 -3.51 86757.5 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !PLOG / 1.00E-02 4.96E+82 -20.03 112118. / !PLOG / 1.00E-01 1.88E+79 -18.73 113315. / !PLOG / 1.00E+00 1.40E+72 -16.42 111916. / !PLOG / 2.00E+00 1.24E+69 -15.48 110771. / !PLOG / 5.00E+00 2.56E+64 -14.06 108688. / !PLOG / 1.00E+01 2.69E+60 -12.88 106700. / !PLOG / 2.00E+01 1.48E+56 -11.62 104410. / !PLOG / 1.00E+02 8.51E+45 -8.65 98406. / NC3H7CHO<=>H+C3H6CHO-1 5.42E+15 -0.23 91529.3 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !PLOG / 1.00E-02 1.05E+66 -15.68 112632. / !PLOG / 1.00E-01 8.38E+64 -15.00 115320. / !PLOG / 1.00E+00 1.33E+60 -13.32 115720. / !PLOG / 2.00E+00 5.34E+57 -12.55 115141. / !PLOG / 5.00E+00 6.62E+53 -11.34 113771. / !PLOG / 1.00E+01 2.09E+50 -10.28 112260. / !PLOG / 2.00E+01 2.49E+46 -9.11 110351. / !PLOG / 1.00E+02 1.67E+36 -6.13 104698. / !DONG 0414!CH2CH2CHO+H=C2H5CHO 1.00E+14 0.000 0 !WAGNON1@LLNL.GOV! ESTIMATE NC3H7CHO<=>H+NC3H7CO 4.07E+17 -0.5778 88995.0 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286. !\Comment: WARNING !PLOG / 1.00E-02 2.59E+70 -16.65 112450. / !PLOG / 1.00E-01 1.14E+68 -15.64 114361. / !PLOG / 1.00E+00 9.73E+61 -13.61 113804. / !PLOG / 2.00E+00 1.69E+59 -12.74 112917. / !PLOG / 5.00E+00 7.62E+54 -11.42 111153. / !PLOG / 1.00E+01 1.27E+51 -10.29 109373. / !PLOG / 2.00E+01 9.44E+46 -9.06 107243. / !PLOG / 1.00E+02 5.20E+36 -6.07 101363. / NC3H7CHO<=>CO+C3H8 .1000E+15 .000 75000.0 NC3H7CHO<=>CH2CO+C2H6 .1000E+15 .000 75000.0 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ !DONG NEED TO CHECK !CH3CHO+H=CH3CO+H2 6.900E+05 2.400 1905 ! Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 !CH3CHO+H=CH2CHO+H2 1.050E+05 2.500 8041 ! Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 !NC3H7CHO+H<=>NC3H7CO+H2 1.000E+005 2.580 1220.0 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286 !\Comment: WARNING NC3H7CHO+H<=>NC3H7CO+H2 8.460E+05 2.3 1545.0 !\Author: SD !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING !NC3H7CHO+H<=>C3H6CHO-1+H2 2.15E+06 2.29 2.88E+03 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286 !\Comment: WARNING NC3H7CHO+H<=>C3H6CHO-1+H2 1.050E+05 2.500 5041 !Ea-3kcal, Mendes et al. J. Phys. Chem. A, 118, 12089-12104, 2014 NC3H7CHO+H<=>C3H6CHO-2+H2 1.300E+006 2.400 4471.0 NC3H7CHO+H<=>C3H6CHO-3+H2 2.63E+05 2.69 6.45E+03 !\Author: SD !\Ref: M. Pelucchi,Combust. Flame 162 (2015) 265-286 !\Comment: WARNING !NC3H7CHO+O<=>NC3H7CO+OH 5.940E+012 0.000 1868.0 NC3H7CHO+O<=>NC3H7CO+OH 5.800E+12 0.000 1800.00 !\Author: SD !\Ref: ANALOGY WITH CH3CHO+O !\Comment: WARNING !NC3H7CHO+O<=>C3H6CHO-1+OH 2.16E+11 0.23 2.97E+03 NC3H7CHO+O<=>C3H6CHO-1+OH 1.444E+11 0.23 2.97E+03 !\Author: SD !\Ref:ZHANG ET AL.!\Comment: WARNING NC3H7CHO+O<=>C3H6CHO-2+OH 2.810E+013 0.000 5200.0 !NC3H7CHO+O<=>C3H6CHO-3+OH 2.82E+13 0.00 7.85E+03 NC3H7CHO+O<=>C3H6CHO-3+OH 3.710E+06 2.400 5.505E+03 !\Author: SD !\Ref:ZHANG ET AL.!\Comment: WARNING !NC3H7CHO+OH<=>NC3H7CO+H2O 1.700E+012 0.000 -619.0 !DONG 0430!NC3H7CHO+OH<=>NC3H7CO+H2O 2.80E+12 0.00 -709.0 !CH3CHO+OH=CH3CO+H2O \Author: SD !\Ref: S. Wang, D.F. Davidson, R.K. Hanson, Proc. Combust. Inst. 35 (2015) 473-480. !\Comment: WARNING !DONG 0427!NC3H7CHO+OH<=>NC3H7CO+H2O 5.60E+12 0.00 -709.0 !*2.0, DONG 0427, CH3CHO+OH=CH3CO+H2O \Author: SD !\Ref: S. Wang, D.F. Davidson, R.K. Hanson, Proc. Combust. Inst. 35 (2015) 473-480. !\Comment: WARNING NC3H7CHO+OH<=>NC3H7CO+H2O 3.7300E+04 2.60 -2.3000E+03 !KUKKADAPU1@LLNL.GOV! REVIEW OF ALDEHYDE+OH=RCO+H2O !DONG 0429!NC3H7CHO+OH<=>NC3H7CO+H2O 1.0600E+05 2.60 -4.5970E+03 !\Author: SD !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING !DONG 0429!NC3H7CHO+OH<=>C3H6CHO-1+H2O 2.36E+02 3.15 -3050.045 !Analogy with 2-Butanone \Author: SD !\Ref: C.-W. Zhou, Phys. Chem. Chem. Phys. 13 (2011) 11175-11192. NC3H7CHO+OH<=>C3H6CHO-1+H2O 4.72E+02 3.15 -3050.045 !*2.0, DONG 0430, Analogy with 2-Butanone \Author: SD !\Ref: C.-W. Zhou, Phys. Chem. Chem. Phys. 13 (2011) 11175-11192. NC3H7CHO+OH<=>C3H6CHO-2+H2O +7.0550000E+009 +9.3500000E-001 +5.0470000E+002 !ANALOGY FROM NC5H12+OH<=>C5H11-2+H2O\AUTHOR: JB !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\COMMENT: NC3H7CHO+OH<=>C3H6CHO-3+H2O +1.3660000E+007 +1.8130000E+000 +8.6840000E+002 !ANALOGY FROM NC5H12+OH<=>C5H11-1+H2O \AUTHOR: JB !\REF: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\COMMENT: !NC3H7CHO+CH3<=>NC3H7CO+CH4 1.420E-003 4.580 1966.0 NC3H7CHO+CH3<=>NC3H7CO+CH4 2.99E+00 3.6 4338!\Author: SD !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING !NC3H7CHO+CH3<=>C3H6CHO-1+CH4 2.55E+01 3.28 5.27E+03 NC3H7CHO+CH3<=>C3H6CHO-1+CH4 6.16E-01 3.6 6581!\Author: SD !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING NC3H7CHO+CH3<=>C3H6CHO-2+CH4 1.510E+000 3.460 5481.0 !NC3H7CHO+CH3<=>C3H6CHO-3+CH4 9.04E-01 3.65 7.15E+03 NC3H7CHO+CH3<=>C3H6CHO-3+CH4 1.05E-01 4.0 9253!\Author: SD !\Ref: J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: WARNING !NC3H7CHO+HO2<=>NC3H7CO+H2O2 0.950E+004 2.70 11520.0 !DONG 0429!NC3H7CHO+HO2<=>NC3H7CO+H2O2 1.746E+013 0.000 16293.0 !ANALOFY FROM CH3CHO\Author: SD !\REF: Altarawneh, Mohammednoor, et al. Journal of computational chemistry 32.8 (2011): 1725-1733. !DONG 0430!NC3H7CHO+HO2<=>NC3H7CO+H2O2 3.7200E-05 5.00 3.5040E+03 !\Author: SD !\Ref:J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: NC3H7CHO+HO2<=>NC3H7CO+H2O2 4.6500E-05 5.00 3.5040E+03 !*1.25, \Author: SD !\Ref:J. Mendes, et al, J. Phys. Chem. A, 118 (51) (2014), pp. 12089-12104 !\Comment: !NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 2.02E-01 3.82 9348.83 !JORGE MENDES !NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 8.42E-02 3.93 13388.4!\Author: SD !\Ref:ZHANG ET AL.!\Comment:Analogy with 2-Butanone, J. Mendes, J. Phys. Chem. A 117 (2013) 4515-4525. NC3H7CHO+HO2<=>C3H6CHO-1+H2O2 7.7483E+12 0.00 1.8248E+04 !EA-5KCAL, ANALOFY FROM CH3CHO\Author: SD !\REF: Altarawneh, Mohammednoor, et al. Journal of computational chemistry 32.8 (2011): 1725-1733. NC3H7CHO+HO2<=>C3H6CHO-2+H2O2 +7.87600000E+001 +3.37000000E+000 +1.37200000E+004 !ANALOGY WITH NC5H12+HO2<=>C5H11-2+H2O2\AUTHOR: SD !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\COMMENT: !NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 1.02E+01 3.59 1.72E+04 NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 1.04E+01 3.59 1.56E+04 !ANALOGY FROM AKANE \AUTHOR: SD !\REF:60% of new rate !NC3H7CHO+HO2<=>C3H6CHO-3+H2O2 6.18E-05 4.91 14079.88 !\Author: SD !\Ref: !NC3H7CHO+O2<=>NC3H7CO+HO2 9.030E+013 0.000 43320.0 NC3H7CHO+O2<=>NC3H7CO+HO2 9.00E+12 5.00E-01 4.22E+04!\Author: SD !\Ref:ANALOGY TO CH3CHO!\Comment: NC3H7CHO+O2<=>C3H6CHO-1+HO2 3.03E+13 0.00 4.59E+04 NC3H7CHO+O2<=>C3H6CHO-2+HO2 2.000E+013 0.000 49800.0 NC3H7CHO+O2<=>C3H6CHO-3+HO2 3.00E+13 0.00 5.23E+04 NC3H7CHO+C2H5<=>NC3H7CO+C2H6 7.360E+004 2.000 5917.09 !M. Pelucchi,Combust. Flame 162 (2015) 265-286. NUI MECH !NC3H7CHO+C2H5<=>C3H6CHO-1+C2H6 4.50E+10 0.00 8.60E+03 NC3H7CHO+C2H5<=>C3H6CHO-1+C2H6 3.00E+10 0.00 8.60E+03 !Analogy with 3-Pentanone, Serinyel et al, J. Phys. Chem. A, Vol. 114, No. 46, 2010 NC3H7CHO+C2H5<=>C3H6CHO-2+C2H6 5.000E+010 0.000 10400.0 !NC3H7CHO+C2H5<=>C3H6CHO-3+C2H6 7.90E+10 0.00 1.23E+04 NC3H7CHO+C2H5<=>C3H6CHO-3+C2H6 1.00E+011 0.00 10400.0 !Analogy with C3H8+C2H5=NC3H7+C2H6 !NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.000E+012 0.000 3300.0 NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 1.69E+05 2.0438 2353.2 !ANALOGY FROM CH3CHO+CH3O \Ref: Zhang, Xiaoyuan, et al. Combustion and Flame 191 (2018): 431-441. DUP NC3H7CHO+CH3O<=>NC3H7CO+CH3OH 9.62E+03 2.5005 158.95 DUP !DONG 0422!CH3CHO+CH3O = CH2CHO+CH3OH 26.502 3.4519 5873.3 ! 26.502 !DONG 0422!DUP !DONG 0422!CH3CHO+CH3O = CH2CHO+CH3OH 5.64E-06 4.93 627.69 ! 5.64E-06 !DONG 0422!DUP NC3H7CHO+CH3O<=>C3H6CHO-1+CH3OH 8.64E+11 0.00 4.57E+03 NC3H7CHO+CH3O<=>C3H6CHO-2+CH3OH 3.000E+011 0.000 7000.0 NC3H7CHO+CH3O<=>C3H6CHO-3+CH3OH 1.50E+11 0.00 7.00E+03 !NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 3.010E+012 0.000 11920.0 NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 0.32179 3.9447 9503.1 !ANALOGY FROM CH3CHO+CH3O \Ref: Zhang, Xiaoyuan, et al. Combustion and Flame 191 (2018): 431-441. DUP NC3H7CHO+CH3O2<=>NC3H7CO+CH3O2H 4.99E-06 4.9756 5268.2 DUP NC3H7CHO+CH3O2<=>C3H6CHO-1+CH3O2H 5.16E+12 0.05 1.79E+04 NC3H7CHO+CH3O2<=>C3H6CHO-2+CH3O2H 1.018E+001 3.580 14810.0 NC3H7CHO+CH3O2<=>C3H6CHO-3+CH3O2H 6.93E-01 3.97 1.83E+04 !NC3H7CHO+C2H5O<=>NC3H7CO+C2H5OH 6.030E+011 0.000 3300.00 NC3H7CHO+C2H5O<=>NC3H7CO+C2H5OH 1.69E+05 2.0438 2353.2 !ANALOGY FROM CH3CHO+CH3O DUP NC3H7CHO+C2H5O<=>NC3H7CO+C2H5OH 9.62E+03 2.5005 158.95 DUP NC3H7CHO+C2H5O<=>C3H6CHO-1+C2H5OH 8.64E+11 0.00 4.57E+03 NC3H7CHO+C2H5O<=>C3H6CHO-2+C2H5OH 3.000E+011 0.000 7000.0 NC3H7CHO+C2H5O<=>C3H6CHO-3+C2H5OH 1.50E+11 0.00 7.00E+03 NC3H7CHO+C2H5O2<=>NC3H7CO+C2H5O2H 0.32179 3.9447 9503.1 !ANALOGY FROM CH3CHO+CH3O DUP NC3H7CHO+C2H5O2<=>NC3H7CO+C2H5O2H 4.99E-06 4.9756 5268.2 DUP NC3H7CHO+C2H5O2<=>C3H6CHO-2+C2H5O2H 6.320E+001 3.370 13720.0 NC3H7CHO+CH3CO3<=>NC3H7CO+CH3CO3H 1.9158 3.6426 5641.9 !ANALOGY FROM C2H5CHO DUP NC3H7CHO+CH3CO3<=>NC3H7CO+CH3CO3H 9.81E-04 4.3201 2636.1 DUP NC3H7CHO+C2H5CO3<=>NC3H7CO+C2H5CO3H 1.9158 3.6426 5641.9 !ANALOGY FROM C2H5CHO DUP NC3H7CHO+C2H5CO3<=>NC3H7CO+C2H5CO3H 9.81E-04 4.3201 2636.1 DUP !NC3H7CHO+C2H3<=>NC3H7CO+C2H4 3.256E+005 2.000 3965.69 NC3H7CHO+C2H3<=>NC3H7CO+C2H4 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING NC3H7CHO+C2H3<=>C3H6CHO-1+C2H4 4.50E+10 0.00 5.60E+03 NC3H7CHO+C2H3<=>C3H6CHO-2+C2H4 4.000E+011 0.000 16800.0 NC3H7CHO+NC3H7<=>NC3H7CO+C3H8 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING NC3H7CHO+IC3H7<=>NC3H7CO+C3H8 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING NC3H7CHO+C3H5-A<=>NC3H7CO+C3H6 +1.70000000E+012 +0.00000000E+000 +8.44000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_DECOMPOSITION !___________________________________________________________________________________________________________ !ALFA NC3H7CO<=>NC3H7+CO 5.78E+014 0.00 16843.51 ! J.M. SIMMIE, J.PHYS.CHEM 2012 !C2H5CO<=>C2H5+CO 8.36E+26 -4.35 17980.0 !\Author: SP\ REF: Zador and Miller, Proceedings of the Combustion Institute 35 (2015) 181-188 !PLOG /9.869E-04 2.71E+04 2.24 57900.0/ !PLOG /9.869E-04 7.50E+19 -3.79 13100.0/ !PLOG /9.869E-03 1.03E+34 -8.02 17220.0/ !PLOG /9.869E-03 2.96E+32 -6.92 24420.0/ !PLOG /9.869E-02 2.12E+34 -7.75 17700.0/ !PLOG /9.869E-02 3.76E+38 -8.36 28690.0/ !PLOG /9.869E-01 5.84E+33 -7.20 18180.0/ !PLOG /9.869E-01 1.53E+61 -14.60 43220.0/ !PLOG /9.869E+00 5.82E+31 -6.20 18470.0/ !PLOG /9.869E+00 1.39E+151 -40.33 99390.0/ !PLOG /9.869E+01 2.80E+12 0.00 13150.0/ !PLOG /9.869E+01 2.22E+37 -7.65 21720.0/ C2H5+CH2CO<=>NC3H7CO 3.33E+002 2.73 13953.89 ! L.K. HUYNH, A. VIOLI J.ORG.CHEM 2007 FIT !BETA CH3+C2H3CHO<=>C3H6CHO-1 1.76E+004 2.48 6130.0 ! ANALOGY CH3+C3H6<=>SC4H9 CURRAN IGCK 2005 C3H6CHO-1<=>C2H5CHCO+H 1.25E+22 -2.54 51800.0 !CH3CHCHO=CH3CHCO+H\Author: SD !\Ref: Zador and Miller, Proceedings of the Combustion Institute 35 (2015) 181-188!\Comment: WARNING PLOG/9.869E-04 1.14E+54 -13.74 61230.0/ PLOG/9.869E-04 9.50E+40 -10.18 52990.0/ ! fit btw. 300 and 1000 K with MAE of 0.6%, 1.0% PLOG/9.869E-03 9.85E+55 -13.82 63040.0/ PLOG/9.869E-03 1.00E+42 -10.07 53880.0/ ! fit btw. 300 and 1200 K with MAE of 1.1%, 2.1% PLOG/9.869E-02 1.15E+58 -14.03 65370.0/ PLOG/9.869E-02 7.92E+35 -7.68 53180.0/ ! fit btw. 300 and 1700 K with MAE of 1.6%, 2.9% PLOG/9.869E-01 3.42E+55 -12.85 66370.0/ PLOG/9.869E-01 1.10E+32 -6.22 52730.0/ ! fit btw. 300 and 1900 K with MAE of 2.0%, 4.7% PLOG/9.869E+00 1.87E+50 -10.89 66680.0/ PLOG/9.869E+00 3.68E+29 -5.31 52430.0/ ! fit btw. 300 and 1900 K with MAE of 3.4%, 8.2% PLOG/9.869E+01 1.31E+45 -9.08 67080.0/ PLOG/9.869E+01 4.87E+23 -3.29 51230.0/ ! fit btw. 300 and 2000 K with MAE of 4.8%, 12.0% ! C3H6CHO-3<=>CH2CHO+C2H4 7.400E+11 0.00 2.197E+04 !\Author: SD !\Ref: Veloo, Peter S., et al. Combustion and flame 160.9 (2013): 1609-1626. !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERIZATIONS !___________________________________________________________________________________________________________ ! !DELTA-ALFA C3H6CHO-3<=>NC3H7CO 7.73E+11 0.00 15464.4 ! J.M. SIMMIE, J.PHYS.CHEM 2012 !GAMMA-ALFA C3H6CHO-2<=>NC3H7CO 3.80E+10 0.67 3.21E+04 ! MATHEU, ALKOXY RADICALS ISOMERIZATION RULES !BETA-ALFA C3H6CHO-1<=>NC3H7CO 3.56E+10 0.88 3.73E+04 ! MATHEU, ALKOXY RADICALS ISOMERIZATION RULES !=========================================================================================================== !\SUBSPECIES: C2H5CHCO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ C2H5CHCO+OH<=>NC3H7+CO2 +3.73000000E+012 +0.00000000E+000 -1.01000000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H5CHCO+H<=>NC3H7+CO +4.40000000E+012 +0.00000000E+000 +1.45900000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H5CHCO+O<=>C3H6+CO2 +3.20000000E+012 +0.00000000E+000 -4.37000000E+002 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H5CHCO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: SC3H5CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ SC3H5CHO<=>C3H6+CO +3.90000000E+014 +0.00000000E+000 +6.90000000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CO+H<=>SC3H5CHO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING CH2CHCHCHO+H<=>SC3H5CHO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: PITZ ESTIMATE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ !SC3H5CHO+OH<=>SC3H5CO+H2O +3.3700000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: !\REF:BILL ADDED !\COMMENT: SC3H5CHO+OH<=>SC3H5CO+H2O 3.73e+04 2.60 -2300 !!KUKKADAPU1@LLNL.GOV, RATE RULE FOR ABST FROM ALDEHYDIC HYDROGEN !\AUTHOR: !\REF:BILL ADDED !\COMMENT: SC3H5CHO+HO2<=>SC3H5CO+H2O2 +1.00000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING SC3H5CHO+CH3<=>SC3H5CO+CH4 +3.98000000E+012 +0.00000000E+000 +8.70000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING SC3H5CHO+O<=>SC3H5CO+OH +7.18000000E+012 +0.00000000E+000 +1.38900000E+003 !\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING SC3H5CHO+O2<=>SC3H5CO+HO2 +4.00000000E+013 +0.00000000E+000 +3.76000000E+004 !\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING SC3H5CHO+H<=>SC3H5CO+H2 +2.60000000E+012 +0.00000000E+000 +2.60000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH IC3H5CHO+X -->IC3H5CO+HX !\Comment: WARNING SC3H5CHO+C2H3<=>SC3H5CO+C2H4 +1.11000000E+000 +3.50000000E+000 +4.68200000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CHO+H<=>CH2CHCHCHO+H2 +1.70000000E+005 +2.50000000E+000 +2.49000000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CHO+O<=>CH2CHCHCHO+OH +5.24000000E+011 +7.00000000E-001 +5.88400000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CHO+OH<=>CH2CHCHCHO+H2O +4.46000000E+006 +2.07200000E+000 +1.05100000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CHO+CH3<=>CH2CHCHCHO+CH4 +2.10000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CHO+C2H3<=>CH2CHCHCHO+C2H4 +2.21000000E+000 +3.50000000E+000 +4.68200000E+003 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ SC3H5CHO+H<=>CH3+C2H3CHO +4.00000000E+021 -2.39000000E+000 +1.11800000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING SC3H5CHO+H<=>C3H6+HCO +4.00000000E+021 -2.39000000E+000 +1.11800000E+004 !\Author: WARNING !\Ref: WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C3H5-S+CO<=>SC3H5CO +5.00000000E+012 +0.00000000E+000 +8.00000000E+003 !\Author: WARNING !\Ref: PITZ ESTIMATE !\Comment: WARNING CH2CHCHCHO<=>C3H5-A+CO +6.10000000E+005 +9.20000000E-001 -1.12000000E+003 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: SPECIES HAS BEEN RENAMED CH2CHCHCHO+O2<=>C2H3CHO+HOCO +1.20000000E+036 -7.25000000E+000 +3.36000000E+004 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: SPECIES HAS BEEN RENAMED !=========================================================================================================== !\ENDSUBSPECIES: SC3H5CHO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C2H3COCH3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ C2H3COCH3+OH<=>CH3CHO+CH3CO +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H3COCH3+OH=>CH2CO+C2H3+H2O +5.10000000E+011 +0.00000000E+000 +1.19200000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H3COCH3+HO2=>CH2CHO+CH3CO+OH +6.03000000E+009 +0.00000000E+000 +7.94900000E+003 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H3COCH3+HO2=>CH2CO+C2H3+H2O2 +8.50000000E+012 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H3COCH3+CH3O2=>CH2CHO+CH3CO+CH3O +3.97000000E+011 +0.00000000E+000 +1.70500000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING C2H3COCH3+CH3O2=>CH2CO+C2H3+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.75800000E+004 !\Author: WARNING !\Ref: CURRAN ESTIMATE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C2H3COCH3 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC3H7CHO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C2H5COCH3 !\MECHCOMMENTS: KPS, 22 / 07 / 2015 THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4 INTERMEDIATES. IS THERE ANY REQUIREMENT TO HAVE IT IN? !\MECHCOMMENTS: KPS HAS MORE DETAILED CHEMISTRY FOR C2H3COCH3(METHYL VINYL KETONE) IN HIS FURANS MECHANISMS. !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C2H5COCH3+OH<=>CH2CH2COCH3+H2O +7.55000000E+009 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+HO2<=>CH2CH2COCH3+H2O2 +2.38000000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\Comment: WARNING C2H5COCH3+O<=>CH2CH2COCH3+OH +2.25000000E+013 +0.00000000E+000 +7.70000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+H<=>CH2CH2COCH3+H2 +9.16000000E+006 +2.00000000E+000 +7.70000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+O2<=>CH2CH2COCH3+HO2 +2.05000000E+013 +0.00000000E+000 +5.13100000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3<=>CH2CH2COCH3+CH4 +3.19000000E+001 +3.17000000E+000 +7.17200000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3O<=>CH2CH2COCH3+CH3OH +2.17000000E+011 +0.00000000E+000 +6.46000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3O2<=>CH2CH2COCH3+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.93800000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>PC3H7+HX X 0.5 TSANG 88; CURRAN 1995 !\Comment: WARNING C2H5COCH3+C2H3<=>CH2CH2COCH3+C2H4 +5.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+C2H5<=>CH2CH2COCH3+C2H6 +5.00000000E+010 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>PC2H4OH+HX; CURRAN 1995 !\Comment: WARNING C2H5COCH3+OH<=>CH3CHCOCH3+H2O +8.45000000E+011 +0.00000000E+000 -2.28000000E+002 !\Author: WARNING !\Ref: ANALOGY TO C2H5COC2H5+OH<=>PRODUCTS; CURRAN 1995 !\Comment: WARNING C2H5COCH3+HO2<=>CH3CHCOCH3+H2O2 +2.00000000E+011 +0.00000000E+000 +8.69800000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+O<=>CH3CHCOCH3+OH +3.07000000E+013 +0.00000000E+000 +3.40000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+H<=>CH3CHCOCH3+H2 +4.46000000E+006 +2.00000000E+000 +3.20000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+O2<=>CH3CHCOCH3+HO2 +1.55000000E+013 +0.00000000E+000 +4.19700000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3<=>CH3CHCOCH3+CH4 +1.74000000E+000 +3.46000000E+000 +3.68000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3O<=>CH3CHCOCH3+CH3OH +1.45000000E+011 +0.00000000E+000 +2.77100000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3O2<=>CH3CHCOCH3+CH3O2H +2.00000000E+012 +0.00000000E+000 +1.52500000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+C2H3<=>CH3CHCOCH3+C2H4 +3.00000000E+011 +0.00000000E+000 +3.40000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+C2H5<=>CH3CHCOCH3+C2H6 +3.00000000E+010 +0.00000000E+000 +8.60000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+OH<=>C2H5COCH2+H2O +5.10000000E+011 +0.00000000E+000 +1.19200000E+003 !\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING C2H5COCH3+HO2<=>C2H5COCH2+H2O2 +2.38000000E+004 +2.55000000E+000 +1.46900000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+O<=>C2H5COCH2+OH +5.00000000E+012 +0.00000000E+000 +5.96200000E+003 !\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING C2H5COCH3+H<=>C2H5COCH2+H2 +9.30000000E+012 +0.00000000E+000 +6.35700000E+003 !\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING C2H5COCH3+O2<=>C2H5COCH2+HO2 +2.05000000E+013 +0.00000000E+000 +4.91500000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3<=>C2H5COCH2+CH4 +1.62000000E+011 +0.00000000E+000 +9.63000000E+003 !\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3O<=>C2H5COCH2+CH3OH +2.17000000E+011 +0.00000000E+000 +4.66000000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+CH3O2<=>C2H5COCH2+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.75800000E+004 !\Author: WARNING !\Ref: ANALOGY TO C3H8+X<=>C3H7+HX TSANG 88 EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING C2H5COCH3+C2H3<=>C2H5COCH2+C2H4 +6.15000000E+010 +0.00000000E+000 +4.27800000E+003 !\Author: WARNING !\Ref: ANALOGY TO CH3COCH3+X<=>CH2COCH3+HX X 0.5; CURRAN 1995 !\Comment: WARNING C2H5COCH3+C2H5<=>C2H5COCH2+C2H6 +5.00000000E+010 +0.00000000E+000 +1.16000000E+004 !\Author: WARNING !\Ref: ANALOGY TO C2H5OH+X<=>SC2H4OH+HX EA -(6 X 0.3) KCAL / MOL(C<=>O); CURRAN 1995 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H3COCH3+H<=>CH3CHCOCH3 +5.00000000E+012 +0.00000000E+000 +1.20000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\Comment: WARNING CH3CHCO+CH3<=>CH3CHCOCH3 +1.23000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: ANALOGY WITH IC3H6CHO+X -->PRODUCTS !\Comment: WARNING C2H5COCH2<=>CH2CO+C2H5 +1.00000000E+014 +0.00000000E+000 +3.50000000E+004 !\Author: WARNING !\Ref: WKM 19 / 04 / 2010 !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C2H5COCH3 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: C4 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: C5 !\MODCOMMENTS: KPS, 22 / 07 / 2015. WHEN COMBINING JBS PENTANE MECAHNISMS WITH CWS IC4H8 MECHANISMS I NOTICED THAT BOTH AUTHORS APPEAR TO HAVE UNIQUE AND DUPLICATE !\MODCOMMENTS: CHEMICAL KINETICS FOR THE SPECIES "\AC5H10". THEREFORE, I HAVE SEPERATED THE C5 ALKENES /DIENES !\MODCOMMENTS: AC5H10\BC5H10\CC5H10\B13DE2M INTO SEPERATE SUBMECHANISMS. I HAVE ALSO MOVED JBS AC5H10 KINETICS INTO CWS AC5H10 MECHANISM !\MODCOMMENTS: PLEASE SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" TO FIND THIS. !\MODCOMMENTS: THERE ARE ALSO OTHER REASONS WHY I HAVE DONE THIS RELATED TO THE FACT !\MODCOMMENTS: RELATING TO THE FACT THAT THESE ISOMERS COULD BE IMPORTANT FOR GASOLINE SURROGATES AS THEY ARE REQUIRED TO ACCURATELY PREDICT !\MODCOMMENTS: THE DISTILLATION CURVE(HOW MUCH FUEL HAS EVAPORATED AT A GIVEN TEMPERATURE) OF REAL FUELS. !\MODCOMMENTS: FOR THIS REASON, IT IS LIKELY THAT A REAL GASOLINE SURROGATE NEEDS AT LEAST: !\MODCOMMENTS: HEPTANE /OCTANE /TOLUENE /IC4H8 /C5H10 /C2H5OH AND DI-ISOBUTYLENE MECHANISMS TO PREDICT BOTH THE EVAPORATION AND CHEMICAL KINETICS !\MODCOMMENTS: OF REAL FUELS. !\MODCOMMENTS: KPS, 22 / 07 / 2015. SOME REACTIONS HAVE BEEN INCORPORATED INTO THIS MECHANISM FROM KWS C6 / C7 MECHANISM. THERE ARE SOME "FLOATING" SPECIES AND REACTIONS IN C5 / C6 / C7 ALKANES. !\MODCOMMENTS: MODELLERS NEED TO DISCUSS. !\MODCOMMENTS: SPECIES "C5H81-3" IS 1,3-PENTADIENE. THIS SPECIES IS ALREADY IN AROMATIC MECAHNISM. MODELLERS NEED TO DISCUSS. !\MODCOMMENTS: JB, 06 / 10 / 2015. 2- AND 3-PENTANONE SUBMECHANISMS INCLUDED. !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC5H12 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ NC5H12<=>NC3H7+C2H5 +9.00000000E+045 -8.13000000E+000 +1.02538000E+005 !\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN PLOG / +1.00000000E-002 +1.18000000E+096 -2.31700000E+001 +1.26046000E+005 / PLOG / +1.00000000E-001 +1.85500000E+089 -2.09000000E+001 +1.25630000E+005 / PLOG / +1.00000000E+000 +3.55000000E+076 -1.70200000E+001 +1.20458000E+005 / PLOG / +2.00000000E+000 +3.47500000E+071 -1.55400000E+001 +1.17854000E+005 / PLOG / +5.00000000E+000 +2.16000000E+064 -1.34300000E+001 +1.13815000E+005 / PLOG / +1.00000000E+001 +4.55000000E+058 -1.17900000E+001 +1.10456000E+005 / PLOG / +2.00000000E+001 +1.02000000E+053 -1.01500000E+001 +1.06996000E+005 / PLOG / +5.00000000E+001 +9.00000000E+045 -8.13000000E+000 +1.02538000E+005 / NC5H12<=>PC4H9+CH3 +9.74000000E+043 -7.75000000E+000 +1.03923000E+005 !\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN PLOG / +1.00000000E-002 +7.09000000E+092 -2.24600000E+001 +1.26235000E+005 / PLOG / +1.00000000E-001 +4.83000000E+086 -2.03600000E+001 +1.26331000E+005 / PLOG / +1.00000000E+000 +3.24000000E+074 -1.66300000E+001 +1.21640000E+005 / PLOG / +2.00000000E+000 +4.03000000E+069 -1.51800000E+001 +1.19142000E+005 / PLOG / +5.00000000E+000 +3.00000000E+062 -1.30900000E+001 +1.15199000E+005 / PLOG / +1.00000000E+001 +6.47000000E+056 -1.14400000E+001 +1.11875000E+005 / PLOG / +2.00000000E+001 +1.36000000E+051 -9.80000000E+000 +1.08418000E+005 / PLOG / +5.00000000E+001 +9.74000000E+043 -7.75000000E+000 +1.03923000E+005 / NC5H12<=>C5H11-1+H +3.28000000E+046 -8.67000000E+000 +1.20241000E+005 !\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN PLOG / +1.00000000E-002 +1.99000000E+074 -1.77500000E+001 +1.24798000E+005 / PLOG / +1.00000000E-001 +5.72000000E+076 -1.80100000E+001 +1.31106000E+005 / PLOG / +1.00000000E+000 +4.42000000E+072 -1.64600000E+001 +1.32942000E+005 / PLOG / +2.00000000E+000 +4.56000000E+069 -1.55200000E+001 +1.32148000E+005 / PLOG / +5.00000000E+000 +2.64000000E+064 -1.39200000E+001 +1.30026000E+005 / PLOG / +1.00000000E+001 +3.80000000E+059 -1.24800000E+001 +1.27648000E+005 / PLOG / +2.00000000E+001 +1.44000000E+054 -1.08900000E+001 +1.24707000E+005 / PLOG / +5.00000000E+001 +3.28000000E+046 -8.67000000E+000 +1.20241000E+005 / NC5H12<=>C5H11-2+H +2.50000000E+045 -8.36000000E+000 +1.15883000E+005 !\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN PLOG / +1.00000000E-002 +6.93000000E+079 -1.92400000E+001 +1.25716000E+005 / PLOG / +1.00000000E-001 +7.69000000E+079 -1.88300000E+001 +1.30425000E+005 / PLOG / +1.00000000E+000 +2.34000000E+073 -1.66300000E+001 +1.30412000E+005 / PLOG / +2.00000000E+000 +5.64000000E+069 -1.55200000E+001 +1.29087000E+005 / PLOG / +5.00000000E+000 +6.77000000E+063 -1.37400000E+001 +1.26353000E+005 / PLOG / +1.00000000E+001 +4.30000000E+058 -1.22100000E+001 +1.23622000E+005 / PLOG / +2.00000000E+001 +1.06000000E+053 -1.05700000E+001 +1.20451000E+005 / PLOG / +5.00000000E+001 +2.50000000E+045 -8.36000000E+000 +1.15883000E+005 / NC5H12<=>C5H11-3+H +1.26000000E+045 -8.36000000E+000 +1.15883000E+005 !\Author: JB !\Ref: A. W. JASPER, J. A. MILLER, COMBUST. FLAME, 161(2014), 101-110 !\Comment: HPL ESTIMATED BY JB, AND PRESSURE DEPENDENT RATE CONSTANTS CALCULATED USIN PLOG / +1.00000000E-002 +3.49000000E+079 -1.92400000E+001 +1.25716000E+005 / PLOG / +1.00000000E-001 +3.88000000E+079 -1.88400000E+001 +1.30425000E+005 / PLOG / +1.00000000E+000 +1.18000000E+073 -1.66300000E+001 +1.30412000E+005 / PLOG / +2.00000000E+000 +2.84000000E+069 -1.55200000E+001 +1.29087000E+005 / PLOG / +5.00000000E+000 +3.41000000E+063 -1.37400000E+001 +1.26353000E+005 / PLOG / +1.00000000E+001 +2.17000000E+058 -1.22100000E+001 +1.23622000E+005 / PLOG / +2.00000000E+001 +5.32000000E+052 -1.05700000E+001 +1.20451000E+005 / PLOG / +5.00000000E+001 +1.26000000E+045 -8.36000000E+000 +1.15883000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ NC5H12+O2<=>C5H11-1+HO2 +4.20000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+O<=>C5H11-1+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: JB !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING NC5H12+H<=>C5H11-1+H2 +3.49000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: JB !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: APPEARS TO HAVE BEEN SLIGHTLY MODIFIED FROM THAT STATED IN ORIGINAL SOURCE NC5H12+OH<=>C5H11-1+H2O +2.73200000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: JB !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\Comment: WARNING NC5H12+HO2<=>C5H11-1+H2O2 +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: SP !\Ref: 60% OF NEW RATE !\Comment: WARNING NC5H12+CH3<=>C5H11-1+CH4 +9.04000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: JB !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING NC5H12+CH3O<=>C5H11-1+CH3OH +3.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: SEEMS TO BE AN ESTIMATE FROM FRED DRYER. UNKNOWN SOURCE OR YEAR !NC5H12+CH3O2<=>C5H11-1+CH3O2H +1.38600000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: IT APPEARS THIS COMES FROM ABSTRACTION BY HO2 AS RECOMMENDED IN J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. NC5H12+C2H5<=>C5H11-1+C2H6 +1.00000000E+011 +0.00000000E+000 +1.34000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+C2H3<=>C5H11-1+C2H4 +1.00000000E+012 +0.00000000E+000 +1.80000000E+004 !\Author: JB !\Ref: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 !\Comment: WARNING !NC5H12+O2CHO<=>C5H11-1+HO2CHO +1.38600000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+O2<=>C5H11-2+HO2 +2.80000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+O<=>C5H11-2+OH +5.62000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: JB !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING NC5H12+H<=>C5H11-2+H2 +2.60000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: JB !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING NC5H12+OH<=>C5H11-2+H2O +1.41100000E+010 +9.35000000E-001 +5.04700000E+002 !\Author: JB !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\Comment: WARNING NC5H12+HO2<=>C5H11-2+H2O2 +1.26400000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: JB !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING NC5H12+CH3<=>C5H11-2+CH4 +1.68000000E+005 +2.13300000E+000 +7.57400000E+003 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: NOT FROM SAME REFERENCE AS FOR PRIMARY SITE. DIFFERS FROM RECOMMENDATION IN THAT REFERENCE BY UP TO FACTOR OF 2. NC5H12+CH3O<=>C5H11-2+CH3OH +2.20000000E+011 +0.00000000E+000 +5.00000000E+003 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING !NC5H12+CH3O2<=>C5H11-2+CH3O2H +2.03700000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: IT APPEARS THIS COMES FROM ABSTRACTION BY HO2 AS RECOMMENDED IN J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. NC5H12+C2H5<=>C5H11-2+C2H6 +1.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+C2H3<=>C5H11-2+C2H4 +8.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: JB !\Ref: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 !\Comment: WARNING !NC5H12+O2CHO<=>C5H11-2+HO2CHO +2.03700000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+C5H11-1<=>C5H11-2+NC5H12 +1.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+O2<=>C5H11-3+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+O<=>C5H11-3+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: JB !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING NC5H12+H<=>C5H11-3+H2 +1.30000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: JB !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING NC5H12+OH<=>C5H11-3+H2O +5.72100000E+006 +1.81100000E+000 -1.01550000E+003 !\Author: JB !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\Comment: WARNING NC5H12+HO2<=>C5H11-3+H2O2 +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: JB !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING NC5H12+CH3<=>C5H11-3+CH4 +8.40000000E+004 +2.13300000E+000 +7.57400000E+003 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: NOT FROM SAME REFERENCE AS FOR PRIMARY SITE. DIFFERS FROM RECOMMENDATION IN THAT REFERENCE BY UP TO FACTOR OF 2. NC5H12+CH3O<=>C5H11-3+CH3OH +1.10000000E+011 +0.00000000E+000 +5.00000000E+003 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING !NC5H12+CH3O2<=>C5H11-3+CH3O2H +1.01900000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: IT APPEARS THIS COMES FROM ABSTRACTION BY HO2 AS RECOMMENDED IN J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. NC5H12+C2H5<=>C5H11-3+C2H6 +5.00000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+C2H3<=>C5H11-3+C2H4 +4.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: JB !\Ref: K. M. SUNDARAM, G. F. FROMENT, IND. ENG. CHEM. FUNDAM., 17, 1978, 174-182 !\Comment: WARNING !NC5H12+O2CHO<=>C5H11-3+HO2CHO +1.01900000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+C5H11-1<=>C5H11-3+NC5H12 +5.00000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+C5H11-2<=>C5H11-3+NC5H12 +5.00000000E+010 +0.00000000E+000 +1.23000000E+004 !\Author: JB !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H12+CH3O2<=>C5H11-1+CH3O2H 2.08E+01 3.59 1.76E+04!!\Author: sp !\Ref: 60% OF NEW FIT NC5H12+CH3O2<=>C5H11-2+CH3O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. NC5H12+CH3O2<=>C5H11-3+CH3O2H 0.66E+02 3.370 15220 ! ABS : Jorge et al. NC5H12+C2H5O2<=>C5H11-1+C2H5O2H 2.08E+01 3.59 1.76E+04!!\Author: sp !\Ref: 60% OF NEW FIT NC5H12+C2H5O2<=>C5H11-2+C2H5O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. NC5H12+C2H5O2<=>C5H11-3+C2H5O2H 0.66E+02 3.370 15220 ! ABS : Jorge et al. NC5H12+CH3CO3<=>CH3CO3H+C5H11-1 +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H12+CH3CO3<=>CH3CO3H+C5H11-2 +1.26400000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H12+CH3CO3<=>CH3CO3H+C5H11-3 +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H12+O2CHO<=>C5H11-1+HO2CHO +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H12+O2CHO<=>C5H11-2+HO2CHO +1.26400000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H12+O2CHO<=>C5H11-3+HO2CHO +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CC5H10+H<=>DC5H11 +5.09000000E+014 -4.20000000E-001 +4.79700000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.66000000E+053 -1.41300000E+001 +1.19400000E+004 / PLOG / +1.00000000E-001 +3.75000000E+049 -1.23000000E+001 +1.23000000E+004 / PLOG / +1.00000000E+000 +1.79000000E+039 -8.62000000E+000 +1.06200000E+004 / PLOG / +1.00000000E+001 +1.61000000E+029 -5.19000000E+000 +8.50600000E+003 / PLOG / +1.00000000E+002 +6.87000000E+019 -2.10000000E+000 +6.14200000E+003 / PLOG / +1.00000000E+003 +5.09000000E+014 -4.20000000E-001 +4.79700000E+003 / CC5H10+H<=>CC5H11 +4.07000000E+014 -2.40000000E-001 +3.11900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.41000000E+053 -1.32900000E+001 +1.16600000E+004 / PLOG / +1.00000000E-001 +1.43000000E+044 -1.00700000E+001 +1.02500000E+004 / PLOG / +1.00000000E+000 +1.09000000E+033 -6.30000000E+000 +7.79500000E+003 / PLOG / +1.00000000E+001 +1.07000000E+025 -3.63000000E+000 +5.90100000E+003 / PLOG / +1.00000000E+002 +3.43000000E+019 -1.82000000E+000 +4.52200000E+003 / PLOG / +1.00000000E+003 +4.07000000E+014 -2.40000000E-001 +3.11900000E+003 / CC5H10+H<=>BC5H11 +6.89000000E-006 +5.37000000E+000 +8.25900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.96000000E+052 -1.40200000E+001 +1.51100000E+004 / PLOG / +1.00000000E-001 +4.96000000E+047 -1.18200000E+001 +1.67500000E+004 / PLOG / +1.00000000E+000 +3.51000000E+034 -7.21000000E+000 +1.57100000E+004 / PLOG / +1.00000000E+001 +4.26000000E+019 -2.29000000E+000 +1.34000000E+004 / PLOG / +1.00000000E+002 +9.30000000E+006 +1.71000000E+000 +1.10600000E+004 / PLOG / +1.00000000E+003 +6.89000000E-006 +5.37000000E+000 +8.25900000E+003 / CC5H10+H<=>AC5H11 +3.01000000E-004 +4.75000000E+000 +4.93000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.54000000E+054 -1.44800000E+001 +1.34900000E+004 / PLOG / +1.00000000E-001 +2.13000000E+049 -1.22000000E+001 +1.43500000E+004 / PLOG / +1.00000000E+000 +1.16000000E+036 -7.66000000E+000 +1.28600000E+004 / PLOG / +1.00000000E+001 +4.27000000E+021 -2.96000000E+000 +1.04200000E+004 / PLOG / +1.00000000E+002 +6.72000000E+005 +1.98000000E+000 +6.92000000E+003 / PLOG / +1.00000000E+003 +3.01000000E-004 +4.75000000E+000 +4.93000000E+003 / CC5H10+H<=>C2H4+IC3H7 +1.59000000E-006 +6.01000000E+000 +5.37900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.56000000E+010 +1.06000000E+000 +4.07700000E+003 / PLOG / +1.00000000E-001 +2.87000000E+013 +1.30000000E-001 +6.30500000E+003 / PLOG / +1.00000000E+000 +4.40000000E+015 -4.40000000E-001 +8.65700000E+003 / PLOG / +1.00000000E+001 +1.99000000E+013 +3.30000000E-001 +9.52200000E+003 / PLOG / +1.00000000E+002 +1.30000000E+005 +2.80000000E+000 +8.13600000E+003 / PLOG / +1.00000000E+003 +1.59000000E-006 +6.01000000E+000 +5.37900000E+003 / CC5H10+H<=>C4H8-2+CH3 +2.33000000E-009 +6.95000000E+000 +4.03500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.22000000E+016 -7.90000000E-001 +5.86300000E+003 / PLOG / +1.00000000E-001 +3.58000000E+019 -1.50000000E+000 +8.37300000E+003 / PLOG / +1.00000000E+000 +4.23000000E+018 -1.15000000E+000 +9.76200000E+003 / PLOG / +1.00000000E+001 +3.91000000E+012 +7.00000000E-001 +9.24700000E+003 / PLOG / +1.00000000E+002 +1.17000000E+002 +3.85000000E+000 +6.86700000E+003 / PLOG / +1.00000000E+003 +2.33000000E-009 +6.95000000E+000 +4.03500000E+003 / CC5H10+H<=>IC4H8+CH3 +5.47000000E-021 +1.01900000E+001 +1.03800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.30000000E+011 +4.00000000E-001 +7.50700000E+003 / PLOG / +1.00000000E-001 +4.45000000E+017 -1.36000000E+000 +1.21000000E+004 / PLOG / +1.00000000E+000 +9.98000000E+020 -2.22000000E+000 +1.64200000E+004 / PLOG / +1.00000000E+001 +9.95000000E+015 -5.90000000E-001 +1.79800000E+004 / PLOG / +1.00000000E+002 +3.30000000E+000 +4.09000000E+000 +1.54800000E+004 / PLOG / +1.00000000E+003 +5.47000000E-021 +1.01900000E+001 +1.03800000E+004 / CC5H10+H<=>C3H6+C2H5 +1.79000000E-019 +9.59000000E+000 +8.17100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.13000000E+013 -3.90000000E-001 +5.63700000E+003 / PLOG / +1.00000000E-001 +1.10000000E+019 -1.94000000E+000 +9.85900000E+003 / PLOG / +1.00000000E+000 +9.30000000E+021 -2.67000000E+000 +1.39800000E+004 / PLOG / +1.00000000E+001 +1.11000000E+017 -1.06000000E+000 +1.55500000E+004 / PLOG / +1.00000000E+002 +1.22000000E+002 +3.46000000E+000 +1.32400000E+004 / PLOG / +1.00000000E+003 +1.79000000E-019 +9.59000000E+000 +8.17100000E+003 / CC5H10+H<=>C4H8-1+CH3 +1.50000000E-020 +9.92000000E+000 +8.82200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.55000000E+010 +6.00000000E-001 +5.58700000E+003 / PLOG / +1.00000000E-001 +7.01000000E+015 -9.80000000E-001 +9.74000000E+003 / PLOG / +1.00000000E+000 +2.47000000E+019 -1.90000000E+000 +1.40200000E+004 / PLOG / +1.00000000E+001 +2.25000000E+015 -5.60000000E-001 +1.59100000E+004 / PLOG / +1.00000000E+002 +1.00000000E+001 +3.79000000E+000 +1.38600000E+004 / PLOG / +1.00000000E+003 +1.50000000E-020 +9.92000000E+000 +8.82200000E+003 / CC5H10+H<=>AC5H10+H +5.12000000E-026 +1.16400000E+001 +1.00800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.51000000E+002 +3.01000000E+000 +6.24300000E+003 / PLOG / +1.00000000E-001 +1.48000000E+008 +1.39000000E+000 +1.02700000E+004 / PLOG / +1.00000000E+000 +3.41000000E+012 +2.20000000E-001 +1.47500000E+004 / PLOG / +1.00000000E+001 +3.37000000E+009 +1.26000000E+000 +1.70000000E+004 / PLOG / +1.00000000E+002 +4.48000000E-005 +5.47000000E+000 +1.51500000E+004 / PLOG / +1.00000000E+003 +5.12000000E-026 +1.16400000E+001 +1.00800000E+004 / CC5H10+H<=>BC5H10+H +6.53000000E-013 +7.73000000E+000 +5.17400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.74000000E+010 +7.10000000E-001 +6.10900000E+003 / PLOG / +1.00000000E-001 +1.09000000E+014 -1.60000000E-001 +8.72000000E+003 / PLOG / +1.00000000E+000 +1.07000000E+014 -8.00000000E-002 +1.04300000E+004 / PLOG / +1.00000000E+001 +7.66000000E+008 +1.51000000E+000 +1.02500000E+004 / PLOG / +1.00000000E+002 +6.60000000E-002 +4.53000000E+000 +8.07700000E+003 / PLOG / +1.00000000E+003 +6.53000000E-013 +7.73000000E+000 +5.17400000E+003 / DC5H11<=>CC5H11 +4.51000000E-003 +4.31000000E+000 +2.72200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.36000000E+019 -4.00000000E+000 +2.84600000E+004 / PLOG / +1.00000000E-001 +8.88000000E+013 -1.76000000E+000 +2.86700000E+004 / PLOG / +1.00000000E+000 +3.18000000E+005 +1.32000000E+000 +2.76100000E+004 / PLOG / +1.00000000E+001 +5.90000000E+001 +2.76000000E+000 +2.74500000E+004 / PLOG / +1.00000000E+002 +4.95000000E-004 +4.52000000E+000 +2.65000000E+004 / PLOG / +1.00000000E+003 +4.51000000E-003 +4.31000000E+000 +2.72200000E+004 / DC5H11<=>BC5H11 +6.66000000E-013 +6.86000000E+000 +2.00500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.28000000E-001 +2.19000000E+000 +1.92900000E+004 / PLOG / +1.00000000E-001 +6.97000000E-007 +4.23000000E+000 +1.90500000E+004 / PLOG / +1.00000000E+000 +8.75000000E-014 +6.71000000E+000 +1.80600000E+004 / PLOG / +1.00000000E+001 +5.36000000E-014 +6.97000000E+000 +1.87400000E+004 / PLOG / +1.00000000E+002 +1.54000000E-016 +7.90000000E+000 +1.84900000E+004 / PLOG / +1.00000000E+003 +6.66000000E-013 +6.86000000E+000 +2.00500000E+004 / DC5H11<=>AC5H11 +3.74000000E-001 +3.38000000E+000 +1.55100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.82000000E+009 -3.10000000E-001 +1.68300000E+004 / PLOG / +1.00000000E-001 +7.96000000E+005 +1.07000000E+000 +1.62400000E+004 / PLOG / +1.00000000E+000 +2.35000000E+001 +2.62000000E+000 +1.53200000E+004 / PLOG / +1.00000000E+001 +4.48000000E+000 +2.93000000E+000 +1.54100000E+004 / PLOG / +1.00000000E+002 +4.51000000E-002 +3.62000000E+000 +1.50300000E+004 / PLOG / +1.00000000E+003 +3.74000000E-001 +3.38000000E+000 +1.55100000E+004 / DC5H11<=>C2H4+IC3H7 +6.03000000E+016 -9.30000000E-001 +2.94600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.06000000E+048 -1.15000000E+001 +3.64000000E+004 / PLOG / +1.00000000E-001 +1.57000000E+040 -8.74000000E+000 +3.50500000E+004 / PLOG / +1.00000000E+000 +2.13000000E+031 -5.73000000E+000 +3.30900000E+004 / PLOG / +1.00000000E+001 +1.00000000E+025 -3.62000000E+000 +3.16100000E+004 / PLOG / +1.00000000E+002 +3.97000000E+019 -1.85000000E+000 +3.02000000E+004 / PLOG / +1.00000000E+003 +6.03000000E+016 -9.30000000E-001 +2.94600000E+004 / DC5H11<=>C4H8-2+CH3 +9.00000000E-006 +5.46000000E+000 +3.85500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.62000000E+047 -1.20700000E+001 +4.40100000E+004 / PLOG / +1.00000000E-001 +1.02000000E+042 -9.87000000E+000 +4.54100000E+004 / PLOG / +1.00000000E+000 +1.19000000E+030 -5.67000000E+000 +4.46300000E+004 / PLOG / +1.00000000E+001 +3.71000000E+016 -1.20000000E+000 +4.27100000E+004 / PLOG / +1.00000000E+002 +1.08000000E+002 +3.38000000E+000 +3.97400000E+004 / PLOG / +1.00000000E+003 +9.00000000E-006 +5.46000000E+000 +3.85500000E+004 / DC5H11<=>IC4H8+CH3 +1.87000000E-009 +6.26000000E+000 +3.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.40000000E+046 -1.18200000E+001 +4.25100000E+004 / PLOG / +1.00000000E-001 +1.39000000E+038 -8.72000000E+000 +4.26800000E+004 / PLOG / +1.00000000E+000 +7.52000000E+023 -3.93000000E+000 +4.07900000E+004 / PLOG / +1.00000000E+001 +1.01000000E+011 +2.40000000E-001 +3.87600000E+004 / PLOG / +1.00000000E+002 +2.52000000E-003 +4.49000000E+000 +3.59300000E+004 / PLOG / +1.00000000E+003 +1.87000000E-009 +6.26000000E+000 +3.50000000E+004 / DC5H11<=>C3H6+C2H5 +6.51000000E+001 +3.17000000E+000 +3.36600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.61000000E+053 -1.33100000E+001 +4.19700000E+004 / PLOG / +1.00000000E-001 +5.37000000E+044 -1.02000000E+001 +4.14900000E+004 / PLOG / +1.00000000E+000 +7.38000000E+030 -5.67000000E+000 +3.92300000E+004 / PLOG / +1.00000000E+001 +2.25000000E+019 -2.04000000E+000 +3.72000000E+004 / PLOG / +1.00000000E+002 +3.35000000E+007 +1.57000000E+000 +3.46300000E+004 / PLOG / +1.00000000E+003 +6.51000000E+001 +3.17000000E+000 +3.36600000E+004 / DC5H11<=>C4H8-1+CH3 +4.23000000E+001 +3.26000000E+000 +3.53300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.97000000E+054 -1.37800000E+001 +4.35000000E+004 / PLOG / +1.00000000E-001 +3.84000000E+046 -1.08600000E+001 +4.33900000E+004 / PLOG / +1.00000000E+000 +6.18000000E+032 -6.31000000E+000 +4.13200000E+004 / PLOG / +1.00000000E+001 +3.57000000E+020 -2.41000000E+000 +3.91900000E+004 / PLOG / +1.00000000E+002 +8.70000000E+007 +1.46000000E+000 +3.64600000E+004 / PLOG / +1.00000000E+003 +4.23000000E+001 +3.26000000E+000 +3.53300000E+004 / DC5H11<=>AC5H10+H +9.68000000E-005 +4.81000000E+000 +3.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.11000000E+054 -1.43100000E+001 +4.58100000E+004 / PLOG / +1.00000000E-001 +1.34000000E+048 -1.18100000E+001 +4.63200000E+004 / PLOG / +1.00000000E+000 +4.40000000E+034 -7.26000000E+000 +4.46100000E+004 / PLOG / +1.00000000E+001 +4.75000000E+020 -2.75000000E+000 +4.22000000E+004 / PLOG / +1.00000000E+002 +2.64000000E+005 +2.01000000E+000 +3.88200000E+004 / PLOG / +1.00000000E+003 +9.68000000E-005 +4.81000000E+000 +3.68000000E+004 / DC5H11<=>BC5H10+H +3.47000000E-010 +6.50000000E+000 +3.82600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.38000000E+048 -1.29200000E+001 +4.53500000E+004 / PLOG / +1.00000000E-001 +3.24000000E+041 -1.01000000E+001 +4.61400000E+004 / PLOG / +1.00000000E+000 +6.50000000E+027 -5.36000000E+000 +4.48200000E+004 / PLOG / +1.00000000E+001 +3.06000000E+013 -6.20000000E-001 +4.27000000E+004 / PLOG / +1.00000000E+002 +1.47000000E-002 +4.23000000E+000 +3.95600000E+004 / PLOG / +1.00000000E+003 +3.47000000E-010 +6.50000000E+000 +3.82600000E+004 / CC5H11<=>BC5H11 +9.19000000E-004 +4.36000000E+000 +2.74100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.13000000E+018 -3.47000000E+000 +2.93900000E+004 / PLOG / +1.00000000E-001 +5.94000000E+011 -1.04000000E+000 +2.91000000E+004 / PLOG / +1.00000000E+000 +1.80000000E+003 +1.97000000E+000 +2.77000000E+004 / PLOG / +1.00000000E+001 +6.66000000E-001 +3.25000000E+000 +2.74300000E+004 / PLOG / +1.00000000E+002 +1.12000000E-001 +3.63000000E+000 +2.77300000E+004 / PLOG / +1.00000000E+003 +9.19000000E-004 +4.36000000E+000 +2.74100000E+004 / CC5H11<=>AC5H11 +3.35000000E-016 +7.92000000E+000 +2.26600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.29000000E-006 +3.64000000E+000 +2.17300000E+004 / PLOG / +1.00000000E-001 +4.22000000E-012 +5.95000000E+000 +2.12800000E+004 / PLOG / +1.00000000E+000 +1.64000000E-019 +8.58000000E+000 +2.01000000E+004 / PLOG / +1.00000000E+001 +3.45000000E-019 +8.65000000E+000 +2.08700000E+004 / PLOG / +1.00000000E+002 +1.39000000E-016 +7.96000000E+000 +2.21900000E+004 / PLOG / +1.00000000E+003 +3.35000000E-016 +7.92000000E+000 +2.26600000E+004 / CC5H11<=>C2H4+IC3H7 +1.31000000E-004 +5.13000000E+000 +4.05700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.42000000E+046 -1.17700000E+001 +4.61300000E+004 / PLOG / +1.00000000E-001 +9.00000000E+041 -9.67000000E+000 +4.75100000E+004 / PLOG / +1.00000000E+000 +2.14000000E+030 -5.63000000E+000 +4.66400000E+004 / PLOG / +1.00000000E+001 +3.63000000E+017 -1.44000000E+000 +4.48100000E+004 / PLOG / +1.00000000E+002 +3.47000000E+005 +2.33000000E+000 +4.25600000E+004 / PLOG / +1.00000000E+003 +1.31000000E-004 +5.13000000E+000 +4.05700000E+004 / CC5H11<=>C4H8-2+CH3 +5.59000000E+014 -3.30000000E-001 +3.21000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.59000000E+042 -9.64000000E+000 +3.87500000E+004 / PLOG / +1.00000000E-001 +2.21000000E+034 -6.80000000E+000 +3.70000000E+004 / PLOG / +1.00000000E+000 +1.51000000E+026 -4.08000000E+000 +3.50400000E+004 / PLOG / +1.00000000E+001 +1.13000000E+021 -2.38000000E+000 +3.37900000E+004 / PLOG / +1.00000000E+002 +5.14000000E+017 -1.28000000E+000 +3.29400000E+004 / PLOG / +1.00000000E+003 +5.59000000E+014 -3.30000000E-001 +3.21000000E+004 / CC5H11<=>IC4H8+CH3 +6.25000000E-006 +5.37000000E+000 +3.88700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.29000000E+048 -1.20000000E+001 +4.60100000E+004 / PLOG / +1.00000000E-001 +3.33000000E+040 -9.16000000E+000 +4.65400000E+004 / PLOG / +1.00000000E+000 +3.91000000E+026 -4.48000000E+000 +4.47200000E+004 / PLOG / +1.00000000E+001 +4.88000000E+013 -3.30000000E-001 +4.25700000E+004 / PLOG / +1.00000000E+002 +1.06000000E+004 +2.65000000E+000 +4.08900000E+004 / PLOG / +1.00000000E+003 +6.25000000E-006 +5.37000000E+000 +3.88700000E+004 / CC5H11<=>C3H6+C2H5 +1.42000000E-008 +6.10000000E+000 +3.97300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.14000000E+047 -1.20800000E+001 +4.72000000E+004 / PLOG / +1.00000000E-001 +7.03000000E+039 -9.12000000E+000 +4.77600000E+004 / PLOG / +1.00000000E+000 +2.03000000E+025 -4.22000000E+000 +4.58700000E+004 / PLOG / +1.00000000E+001 +1.19000000E+012 +5.00000000E-002 +4.36900000E+004 / PLOG / +1.00000000E+002 +1.09000000E+002 +3.16000000E+000 +4.19300000E+004 / PLOG / +1.00000000E+003 +1.42000000E-008 +6.10000000E+000 +3.97300000E+004 / CC5H11<=>C4H8-1+CH3 +9.92000000E-009 +6.16000000E+000 +4.10100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.43000000E+048 -1.24700000E+001 +4.83400000E+004 / PLOG / +1.00000000E-001 +3.03000000E+041 -9.72000000E+000 +4.92400000E+004 / PLOG / +1.00000000E+000 +1.61000000E+027 -4.86000000E+000 +4.75700000E+004 / PLOG / +1.00000000E+001 +2.23000000E+013 -3.50000000E-001 +4.53200000E+004 / PLOG / +1.00000000E+002 +3.22000000E+002 +3.03000000E+000 +4.33800000E+004 / PLOG / +1.00000000E+003 +9.92000000E-009 +6.16000000E+000 +4.10100000E+004 / CC5H11<=>AC5H10+H +9.34000000E-008 +5.93000000E+000 +4.18500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.89000000E+048 -1.26800000E+001 +4.87500000E+004 / PLOG / +1.00000000E-001 +1.07000000E+043 -1.02300000E+001 +4.99700000E+004 / PLOG / +1.00000000E+000 +4.32000000E+029 -5.61000000E+000 +4.86500000E+004 / PLOG / +1.00000000E+001 +2.40000000E+015 -9.50000000E-001 +4.63800000E+004 / PLOG / +1.00000000E+002 +6.98000000E+003 +2.67000000E+000 +4.42900000E+004 / PLOG / +1.00000000E+003 +9.34000000E-008 +5.93000000E+000 +4.18500000E+004 / CC5H11<=>BC5H10+H +4.08000000E+013 -2.20000000E-001 +3.60700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.49000000E+047 -1.15900000E+001 +4.37800000E+004 / PLOG / +1.00000000E-001 +2.83000000E+038 -8.46000000E+000 +4.21500000E+004 / PLOG / +1.00000000E+000 +4.54000000E+028 -5.17000000E+000 +3.99100000E+004 / PLOG / +1.00000000E+001 +8.33000000E+021 -2.93000000E+000 +3.82800000E+004 / PLOG / +1.00000000E+002 +2.62000000E+017 -1.45000000E+000 +3.71500000E+004 / PLOG / +1.00000000E+003 +4.08000000E+013 -2.20000000E-001 +3.60700000E+004 / BC5H11<=>AC5H11 +4.17000000E-005 +4.89000000E+000 +2.97000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.68000000E+014 -2.27000000E+000 +3.08600000E+004 / PLOG / +1.00000000E-001 +2.45000000E+008 +1.00000000E-001 +3.07100000E+004 / PLOG / +1.00000000E+000 +9.79000000E-001 +3.10000000E+000 +2.94000000E+004 / PLOG / +1.00000000E+001 +2.72000000E-003 +4.10000000E+000 +2.93900000E+004 / PLOG / +1.00000000E+002 +2.58000000E-003 +4.24000000E+000 +2.99200000E+004 / PLOG / +1.00000000E+003 +4.17000000E-005 +4.89000000E+000 +2.97000000E+004 / BC5H11<=>C2H4+IC3H7 +9.24000000E-009 +6.08000000E+000 +3.97300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.32000000E+043 -1.10100000E+001 +4.60000000E+004 / PLOG / +1.00000000E-001 +1.57000000E+037 -8.42000000E+000 +4.68100000E+004 / PLOG / +1.00000000E+000 +2.10000000E+024 -4.04000000E+000 +4.54200000E+004 / PLOG / +1.00000000E+001 +1.42000000E+012 -8.00000000E-002 +4.36400000E+004 / PLOG / +1.00000000E+002 +2.71000000E+001 +3.26000000E+000 +4.17500000E+004 / PLOG / +1.00000000E+003 +9.24000000E-009 +6.08000000E+000 +3.97300000E+004 / BC5H11<=>C4H8-2+CH3 +5.14000000E-006 +5.39000000E+000 +4.17100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.30000000E+048 -1.21600000E+001 +4.84300000E+004 / PLOG / +1.00000000E-001 +1.73000000E+041 -9.49000000E+000 +4.93000000E+004 / PLOG / +1.00000000E+000 +2.75000000E+027 -4.81000000E+000 +4.76600000E+004 / PLOG / +1.00000000E+001 +1.66000000E+014 -5.30000000E-001 +4.55200000E+004 / PLOG / +1.00000000E+002 +1.72000000E+004 +2.57000000E+000 +4.37900000E+004 / PLOG / +1.00000000E+003 +5.14000000E-006 +5.39000000E+000 +4.17100000E+004 / BC5H11<=>IC4H8+CH3 +2.90000000E+013 +3.00000000E-002 +3.10300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.34000000E+040 -9.09000000E+000 +3.74200000E+004 / PLOG / +1.00000000E-001 +3.77000000E+032 -6.30000000E+000 +3.57200000E+004 / PLOG / +1.00000000E+000 +3.32000000E+024 -3.61000000E+000 +3.38100000E+004 / PLOG / +1.00000000E+001 +3.42000000E+019 -1.95000000E+000 +3.26100000E+004 / PLOG / +1.00000000E+002 +2.30000000E+016 -9.00000000E-001 +3.18300000E+004 / PLOG / +1.00000000E+003 +2.90000000E+013 +3.00000000E-002 +3.10300000E+004 / BC5H11<=>C3H6+C2H5 +1.42000000E-005 +5.37000000E+000 +4.20900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.93000000E+047 -1.18900000E+001 +4.81800000E+004 / PLOG / +1.00000000E-001 +2.69000000E+041 -9.51000000E+000 +4.93800000E+004 / PLOG / +1.00000000E+000 +2.13000000E+028 -5.01000000E+000 +4.80400000E+004 / PLOG / +1.00000000E+001 +2.91000000E+015 -8.20000000E-001 +4.60800000E+004 / PLOG / +1.00000000E+002 +2.42000000E+005 +2.32000000E+000 +4.43700000E+004 / PLOG / +1.00000000E+003 +1.42000000E-005 +5.37000000E+000 +4.20900000E+004 / BC5H11<=>C4H8-1+CH3 +5.12000000E-006 +5.52000000E+000 +4.32200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.94000000E+047 -1.20900000E+001 +4.90800000E+004 / PLOG / +1.00000000E-001 +2.21000000E+042 -9.89000000E+000 +5.05700000E+004 / PLOG / +1.00000000E+000 +3.94000000E+029 -5.46000000E+000 +4.94600000E+004 / PLOG / +1.00000000E+001 +1.86000000E+016 -1.09000000E+000 +4.74800000E+004 / PLOG / +1.00000000E+002 +3.17000000E+005 +2.28000000E+000 +4.56300000E+004 / PLOG / +1.00000000E+003 +5.12000000E-006 +5.52000000E+000 +4.32200000E+004 / BC5H11<=>AC5H10+H +1.66000000E+013 +1.80000000E-001 +3.74500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.41000000E+048 -1.19100000E+001 +4.50700000E+004 / PLOG / +1.00000000E-001 +2.68000000E+040 -8.91000000E+000 +4.38500000E+004 / PLOG / +1.00000000E+000 +1.24000000E+030 -5.40000000E+000 +4.16300000E+004 / PLOG / +1.00000000E+001 +3.54000000E+022 -2.87000000E+000 +3.98700000E+004 / PLOG / +1.00000000E+002 +3.21000000E+017 -1.20000000E+000 +3.86300000E+004 / PLOG / +1.00000000E+003 +1.66000000E+013 +1.80000000E-001 +3.74500000E+004 / BC5H11<=>BC5H10+H +6.01000000E+013 -1.60000000E-001 +3.63900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.43000000E+047 -1.16600000E+001 +4.39000000E+004 / PLOG / +1.00000000E-001 +1.75000000E+039 -8.64000000E+000 +4.24900000E+004 / PLOG / +1.00000000E+000 +2.36000000E+029 -5.30000000E+000 +4.03000000E+004 / PLOG / +1.00000000E+001 +2.59000000E+022 -2.98000000E+000 +3.86600000E+004 / PLOG / +1.00000000E+002 +5.88000000E+017 -1.45000000E+000 +3.75100000E+004 / PLOG / +1.00000000E+003 +6.01000000E+013 -1.60000000E-001 +3.63900000E+004 / AC5H11<=>C2H4+IC3H7 +2.36000000E+000 +3.53000000E+000 +3.12800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.71000000E+050 -1.24500000E+001 +3.94400000E+004 / PLOG / +1.00000000E-001 +2.49000000E+041 -9.18000000E+000 +3.87300000E+004 / PLOG / +1.00000000E+000 +3.51000000E+027 -4.69000000E+000 +3.64000000E+004 / PLOG / +1.00000000E+001 +3.68000000E+016 -1.24000000E+000 +3.44600000E+004 / PLOG / +1.00000000E+002 +1.95000000E+003 +2.81000000E+000 +3.13800000E+004 / PLOG / +1.00000000E+003 +2.36000000E+000 +3.53000000E+000 +3.12800000E+004 / AC5H11<=>C4H8-2+CH3 +3.20000000E-010 +6.51000000E+000 +3.61000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.56000000E+046 -1.18300000E+001 +4.36700000E+004 / PLOG / +1.00000000E-001 +1.35000000E+038 -8.68000000E+000 +4.41100000E+004 / PLOG / +1.00000000E+000 +5.09000000E+022 -3.50000000E+000 +4.19600000E+004 / PLOG / +1.00000000E+001 +2.07000000E+009 +8.20000000E-001 +3.97200000E+004 / PLOG / +1.00000000E+002 +1.19000000E-001 +3.99000000E+000 +3.78800000E+004 / PLOG / +1.00000000E+003 +3.20000000E-010 +6.51000000E+000 +3.61000000E+004 / AC5H11<=>IC4H8+CH3 +2.08000000E-006 +5.54000000E+000 +3.59200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.46000000E+047 -1.18800000E+001 +4.26100000E+004 / PLOG / +1.00000000E-001 +1.74000000E+040 -9.14000000E+000 +4.33600000E+004 / PLOG / +1.00000000E+000 +1.40000000E+026 -4.37000000E+000 +4.16100000E+004 / PLOG / +1.00000000E+001 +1.58000000E+013 -1.80000000E-001 +3.95300000E+004 / PLOG / +1.00000000E+002 +3.57000000E+003 +2.81000000E+000 +3.78900000E+004 / PLOG / +1.00000000E+003 +2.08000000E-006 +5.54000000E+000 +3.59200000E+004 / AC5H11<=>C3H6+C2H5 +1.33000000E+016 -7.70000000E-001 +3.06600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+045 -1.05200000E+001 +3.71900000E+004 / PLOG / +1.00000000E-001 +8.30000000E+036 -7.69000000E+000 +3.56700000E+004 / PLOG / +1.00000000E+000 +3.02000000E+028 -4.85000000E+000 +3.37500000E+004 / PLOG / +1.00000000E+001 +1.30000000E+023 -3.06000000E+000 +3.24900000E+004 / PLOG / +1.00000000E+002 +2.89000000E+019 -1.85000000E+000 +3.15900000E+004 / PLOG / +1.00000000E+003 +1.33000000E+016 -7.70000000E-001 +3.06600000E+004 / AC5H11<=>C4H8-1+CH3 +3.61000000E+015 -5.70000000E-001 +3.26000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.50000000E+047 -1.13800000E+001 +3.95500000E+004 / PLOG / +1.00000000E-001 +1.22000000E+039 -8.43000000E+000 +3.81600000E+004 / PLOG / +1.00000000E+000 +5.55000000E+029 -5.26000000E+000 +3.61000000E+004 / PLOG / +1.00000000E+001 +3.20000000E+023 -3.17000000E+000 +3.46600000E+004 / PLOG / +1.00000000E+002 +1.97000000E+019 -1.78000000E+000 +3.36400000E+004 / PLOG / +1.00000000E+003 +3.61000000E+015 -5.70000000E-001 +3.26000000E+004 / AC5H11<=>AC5H10+H +2.15000000E+013 -1.40000000E-001 +3.55700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.12000000E+049 -1.25000000E+001 +4.29900000E+004 / PLOG / +1.00000000E-001 +4.35000000E+041 -9.65000000E+000 +4.20700000E+004 / PLOG / +1.00000000E+000 +1.51000000E+031 -6.06000000E+000 +3.99200000E+004 / PLOG / +1.00000000E+001 +2.32000000E+023 -3.43000000E+000 +3.81600000E+004 / PLOG / +1.00000000E+002 +8.57000000E+017 -1.62000000E+000 +3.68400000E+004 / PLOG / +1.00000000E+003 +2.15000000E+013 -1.40000000E-001 +3.55700000E+004 / AC5H11<=>BC5H10+H +4.72000000E-008 +5.88000000E+000 +3.81500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+048 -1.25600000E+001 +4.47700000E+004 / PLOG / +1.00000000E-001 +1.34000000E+042 -1.01200000E+001 +4.60200000E+004 / PLOG / +1.00000000E+000 +2.63000000E+028 -5.39000000E+000 +4.46300000E+004 / PLOG / +1.00000000E+001 +2.07000000E+014 -7.70000000E-001 +4.24100000E+004 / PLOG / +1.00000000E+002 +1.26000000E+003 +2.75000000E+000 +4.04300000E+004 / PLOG / +1.00000000E+003 +4.72000000E-008 +5.88000000E+000 +3.81500000E+004 / C2H4+IC3H7<=>C4H8-2+CH3 +4.21000000E-026 +1.13200000E+001 +2.05500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.39000000E+005 +1.87000000E+000 +1.72800000E+004 / PLOG / +1.00000000E-001 +1.30000000E+011 +2.10000000E-001 +2.18300000E+004 / PLOG / +1.00000000E+000 +1.36000000E+014 -5.50000000E-001 +2.60000000E+004 / PLOG / +1.00000000E+001 +2.09000000E+009 +1.02000000E+000 +2.76000000E+004 / PLOG / +1.00000000E+002 +2.12000000E-006 +5.55000000E+000 +2.52700000E+004 / PLOG / +1.00000000E+003 +4.21000000E-026 +1.13200000E+001 +2.05500000E+004 / C2H4+IC3H7<=>IC4H8+CH3 +2.19000000E-027 +1.14200000E+001 +1.86400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.67000000E+007 +9.60000000E-001 +1.60600000E+004 / PLOG / +1.00000000E-001 +1.17000000E+013 -6.50000000E-001 +2.09100000E+004 / PLOG / +1.00000000E+000 +8.54000000E+014 -1.06000000E+000 +2.48400000E+004 / PLOG / +1.00000000E+001 +6.12000000E+008 +9.00000000E-001 +2.59800000E+004 / PLOG / +1.00000000E+002 +1.16000000E-007 +5.65000000E+000 +2.33800000E+004 / PLOG / +1.00000000E+003 +2.19000000E-027 +1.14200000E+001 +1.86400000E+004 / C2H4+IC3H7<=>C4H8-1+CH3 +1.55000000E-023 +1.03500000E+001 +1.69300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.37000000E+019 -2.53000000E+000 +1.75700000E+004 / PLOG / +1.00000000E-001 +4.69000000E+023 -3.69000000E+000 +2.18700000E+004 / PLOG / +1.00000000E+000 +2.81000000E+023 -3.48000000E+000 +2.50500000E+004 / PLOG / +1.00000000E+001 +9.37000000E+014 -8.30000000E-001 +2.53000000E+004 / PLOG / +1.00000000E+002 +4.18000000E-002 +4.06000000E+000 +2.23000000E+004 / PLOG / +1.00000000E+003 +1.55000000E-023 +1.03500000E+001 +1.69300000E+004 / C2H4+IC3H7<=>AC5H10+H +1.69000000E-029 +1.20000000E+001 +1.77100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.50000000E+006 +1.05000000E+000 +1.60200000E+004 / PLOG / +1.00000000E-001 +1.18000000E+012 -4.20000000E-001 +2.04100000E+004 / PLOG / +1.00000000E+000 +8.28000000E+013 -8.30000000E-001 +2.42400000E+004 / PLOG / +1.00000000E+001 +6.27000000E+007 +1.13000000E+000 +2.53900000E+004 / PLOG / +1.00000000E+002 +1.59000000E-008 +5.84000000E+000 +2.28400000E+004 / PLOG / +1.00000000E+003 +1.69000000E-029 +1.20000000E+001 +1.77100000E+004 / C2H4+IC3H7<=>BC5H10+H +5.20000000E-030 +1.22200000E+001 +2.04600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.70000000E-002 +3.50000000E+000 +1.60500000E+004 / PLOG / +1.00000000E-001 +1.53000000E+005 +1.67000000E+000 +2.08400000E+004 / PLOG / +1.00000000E+000 +8.31000000E+008 +7.00000000E-001 +2.52900000E+004 / PLOG / +1.00000000E+001 +1.10000000E+005 +2.00000000E+000 +2.72600000E+004 / PLOG / +1.00000000E+002 +6.29000000E-010 +6.32000000E+000 +2.52500000E+004 / PLOG / +1.00000000E+003 +5.20000000E-030 +1.22200000E+001 +2.04600000E+004 / C4H8-2+CH3<=>IC4H8+CH3 +1.48000000E-025 +1.11600000E+001 +2.03400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.58000000E+013 -6.70000000E-001 +1.97100000E+004 / PLOG / +1.00000000E-001 +3.00000000E+019 -2.23000000E+000 +2.44800000E+004 / PLOG / +1.00000000E+000 +3.17000000E+020 -2.38000000E+000 +2.81200000E+004 / PLOG / +1.00000000E+001 +4.55000000E+012 +8.00000000E-002 +2.86200000E+004 / PLOG / +1.00000000E+002 +2.42000000E-005 +5.27000000E+000 +2.53700000E+004 / PLOG / +1.00000000E+003 +1.48000000E-025 +1.11600000E+001 +2.03400000E+004 / C4H8-2+CH3<=>C3H6+C2H5 +3.87000000E-026 +1.12500000E+001 +2.16100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.34000000E+010 +3.20000000E-001 +1.96600000E+004 / PLOG / +1.00000000E-001 +2.06000000E+016 -1.39000000E+000 +2.46500000E+004 / PLOG / +1.00000000E+000 +1.34000000E+018 -1.78000000E+000 +2.86000000E+004 / PLOG / +1.00000000E+001 +1.56000000E+011 +4.10000000E-001 +2.94700000E+004 / PLOG / +1.00000000E+002 +3.68000000E-006 +5.42000000E+000 +2.65000000E+004 / PLOG / +1.00000000E+003 +3.87000000E-026 +1.12500000E+001 +2.16100000E+004 / C4H8-2+CH3<=>C4H8-1+CH3 +4.39000000E-027 +1.15500000E+001 +2.23000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.07000000E+007 +1.25000000E+000 +1.96500000E+004 / PLOG / +1.00000000E-001 +3.11000000E+013 -5.60000000E-001 +2.46100000E+004 / PLOG / +1.00000000E+000 +1.19000000E+016 -1.18000000E+000 +2.88100000E+004 / PLOG / +1.00000000E+001 +1.05000000E+010 +7.60000000E-001 +3.00000000E+004 / PLOG / +1.00000000E+002 +8.19000000E-007 +5.62000000E+000 +2.72600000E+004 / PLOG / +1.00000000E+003 +4.39000000E-027 +1.15500000E+001 +2.23000000E+004 / C4H8-2+CH3<=>AC5H10+H +2.13000000E-028 +1.20100000E+001 +2.21700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.33000000E+005 +1.88000000E+000 +1.96000000E+004 / PLOG / +1.00000000E-001 +2.92000000E+011 +1.10000000E-001 +2.43200000E+004 / PLOG / +1.00000000E+000 +2.92000000E+014 -6.40000000E-001 +2.85700000E+004 / PLOG / +1.00000000E+001 +9.14000000E+008 +1.14000000E+000 +2.99400000E+004 / PLOG / +1.00000000E+002 +1.30000000E-007 +5.92000000E+000 +2.73000000E+004 / PLOG / +1.00000000E+003 +2.13000000E-028 +1.20100000E+001 +2.21700000E+004 / C4H8-2+CH3<=>BC5H10+H +2.50000000E-016 +8.36000000E+000 +1.48600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.47000000E+012 -1.30000000E-001 +1.76500000E+004 / PLOG / +1.00000000E-001 +2.92000000E+014 -6.30000000E-001 +1.99800000E+004 / PLOG / +1.00000000E+000 +3.62000000E+012 +2.00000000E-002 +2.10200000E+004 / PLOG / +1.00000000E+001 +4.92000000E+005 +2.11000000E+000 +2.01800000E+004 / PLOG / +1.00000000E+002 +6.18000000E-006 +5.36000000E+000 +1.76200000E+004 / PLOG / +1.00000000E+003 +2.50000000E-016 +8.36000000E+000 +1.48600000E+004 / IC4H8+CH3<=>C3H6+C2H5 +3.37000000E-021 +1.00400000E+001 +2.30500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.79000000E+012 -2.50000000E-001 +2.05300000E+004 / PLOG / +1.00000000E-001 +1.03000000E+019 -1.95000000E+000 +2.53200000E+004 / PLOG / +1.00000000E+000 +1.73000000E+021 -2.47000000E+000 +2.93300000E+004 / PLOG / +1.00000000E+001 +9.43000000E+014 -4.70000000E-001 +3.04300000E+004 / PLOG / +1.00000000E+002 +9.55000000E-002 +4.35000000E+000 +2.77100000E+004 / PLOG / +1.00000000E+003 +3.37000000E-021 +1.00400000E+001 +2.30500000E+004 / IC4H8+CH3<=>C4H8-1+CH3 +3.41000000E-022 +1.03500000E+001 +2.37400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.16000000E+009 +6.80000000E-001 +2.05600000E+004 / PLOG / +1.00000000E-001 +1.30000000E+016 -1.09000000E+000 +2.52900000E+004 / PLOG / +1.00000000E+000 +1.24000000E+019 -1.83000000E+000 +2.95300000E+004 / PLOG / +1.00000000E+001 +5.57000000E+013 -1.00000000E-001 +3.09600000E+004 / PLOG / +1.00000000E+002 +2.08000000E-002 +4.56000000E+000 +2.84800000E+004 / PLOG / +1.00000000E+003 +3.41000000E-022 +1.03500000E+001 +2.37400000E+004 / IC4H8+CH3<=>AC5H10+H +3.46000000E-014 +8.12000000E+000 +1.55500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.54000000E+011 +5.00000000E-001 +1.71800000E+004 / PLOG / +1.00000000E-001 +2.19000000E+014 -2.30000000E-001 +1.96900000E+004 / PLOG / +1.00000000E+000 +3.60000000E+013 +8.00000000E-002 +2.11300000E+004 / PLOG / +1.00000000E+001 +5.62000000E+007 +1.87000000E+000 +2.07000000E+004 / PLOG / +1.00000000E+002 +2.75000000E-003 +4.95000000E+000 +1.84100000E+004 / PLOG / +1.00000000E+003 +3.46000000E-014 +8.12000000E+000 +1.55500000E+004 / !IC4H8+CH3<=> BC5H10+H 7.65E-14 7.84 14740.0 ! PLOG/1.000E-02 4.09E+13 -0.25 16970.0/ ! PLOG/1.000E-01 7.76E+15 -0.85 19380.0/ ! PLOG/1.000E+00 3.24E+14 -0.37 20610.0/ ! PLOG/1.000E+01 1.50E+08 1.57 19970.0/ ! PLOG/1.000E+02 4.12E-03 4.73 17570.0/ ! PLOG/1.000E+03 7.65E-14 7.84 14740.0/ IC4H8+CH3<=> BC5H10+H 7.65E-14 7.84 14740.0 !SN PLOG/1.000E-02 2E+13 -0.25 16970.0/ PLOG/1.000E-01 4E+15 -0.85 19380.0/ PLOG/1.000E+00 1.5E+14 -0.37 20610.0/ PLOG/1.000E+01 0.75E+08 1.57 19970.0/ PLOG/1.000E+02 2.1E-03 4.73 17570.0/ PLOG/1.000E+03 3.75E-14 7.84 14740.0/ C3H6+C2H5<=>AC5H10+H +2.23000000E-017 +8.47000000E+000 +1.59100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.49000000E+005 +1.80000000E+000 +1.63700000E+004 / PLOG / +1.00000000E-001 +2.26000000E+008 +9.20000000E-001 +1.89500000E+004 / PLOG / +1.00000000E+000 +5.06000000E+008 +9.00000000E-001 +2.07700000E+004 / PLOG / +1.00000000E+001 +1.27000000E+004 +2.33000000E+000 +2.08100000E+004 / PLOG / +1.00000000E+002 +3.04000000E-006 +5.22000000E+000 +1.88200000E+004 / PLOG / +1.00000000E+003 +2.23000000E-017 +8.47000000E+000 +1.59100000E+004 / C3H6+C2H5<=>BC5H10+H +2.03000000E-027 +1.13600000E+001 +2.14800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.49000000E+003 +2.08000000E+000 +1.78600000E+004 / PLOG / +1.00000000E-001 +3.68000000E+009 +2.90000000E-001 +2.25300000E+004 / PLOG / +1.00000000E+000 +1.12000000E+013 -6.10000000E-001 +2.69100000E+004 / PLOG / +1.00000000E+001 +2.51000000E+008 +9.20000000E-001 +2.86000000E+004 / PLOG / +1.00000000E+002 +2.79000000E-007 +5.44000000E+000 +2.63200000E+004 / PLOG / +1.00000000E+003 +2.03000000E-027 +1.13600000E+001 +2.14800000E+004 / C4H8-1+CH3<=>AC5H10+H +1.15000000E-016 +8.35000000E+000 +1.52800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.28000000E+004 +2.12000000E+000 +1.52100000E+004 / PLOG / +1.00000000E-001 +5.38000000E+007 +1.18000000E+000 +1.78000000E+004 / PLOG / +1.00000000E+000 +3.81000000E+008 +1.01000000E+000 +1.97800000E+004 / PLOG / +1.00000000E+001 +3.45000000E+004 +2.28000000E+000 +2.00300000E+004 / PLOG / +1.00000000E+002 +1.86000000E-005 +5.07000000E+000 +1.82000000E+004 / PLOG / +1.00000000E+003 +1.15000000E-016 +8.35000000E+000 +1.52800000E+004 / C4H8-1+CH3<=>BC5H10+H +2.31000000E-026 +1.11200000E+001 +2.07900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.75000000E+002 +2.37000000E+000 +1.66400000E+004 / PLOG / +1.00000000E-001 +7.29000000E+008 +5.60000000E-001 +2.11900000E+004 / PLOG / +1.00000000E+000 +8.12000000E+012 -5.00000000E-001 +2.57200000E+004 / PLOG / +1.00000000E+001 +1.15000000E+009 +7.90000000E-001 +2.77000000E+004 / PLOG / +1.00000000E+002 +4.70000000E-006 +5.15000000E+000 +2.56500000E+004 / PLOG / +1.00000000E+003 +2.31000000E-026 +1.11200000E+001 +2.07900000E+004 / AC5H10+H<=>BC5H10+H +2.32000000E-011 +7.43000000E+000 +5.31000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.02000000E+011 +7.20000000E-001 +5.81100000E+003 / PLOG / +1.00000000E-001 +3.64000000E+014 -1.80000000E-001 +8.41400000E+003 / PLOG / +1.00000000E+000 +8.18000000E+014 -2.10000000E-001 +1.02400000E+004 / PLOG / +1.00000000E+001 +1.69000000E+010 +1.25000000E+000 +1.02400000E+004 / PLOG / +1.00000000E+002 +3.50000000E+000 +4.16000000E+000 +8.22800000E+003 / PLOG / +1.00000000E+003 +2.32000000E-011 +7.43000000E+000 +5.31000000E+003 / C5H11-1<=>C4H8-1+CH3 +8.00419259E-009 +6.36187353E+000 +4.02527356E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.57621347E+063 -1.67990974E+001 +5.14850046E+004 / PLOG / +1.00000000E-001 +7.70937402E+064 -1.66613817E+001 +5.67066239E+004 / PLOG / +1.00000000E+000 +8.08239423E+056 -1.36621960E+001 +5.85829286E+004 / PLOG / +1.00000000E+001 +1.72114573E+040 -8.22781788E+000 +5.62475780E+004 / PLOG / +1.00000000E+002 +1.03480751E+019 -1.69193453E+000 +5.04283133E+004 / PLOG / +1.00000000E+003 +8.00419259E-009 +6.36187353E+000 +4.02527356E+004 / C5H11-1<=>C3H6+C2H5 +1.40246177E-007 +5.87216531E+000 +3.05696938E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.89425921E+066 -1.70298640E+001 +4.66483294E+004 / PLOG / +1.00000000E-001 +1.50579121E+064 -1.59092457E+001 +4.97273546E+004 / PLOG / +1.00000000E+000 +8.53878488E+051 -1.18508300E+001 +4.88227031E+004 / PLOG / +1.00000000E+001 +7.30287300E+034 -6.51474817E+000 +4.50678447E+004 / PLOG / +1.00000000E+002 +1.85688491E+016 -9.17180085E-001 +3.94283747E+004 / PLOG / +1.00000000E+003 +1.40246177E-007 +5.87216531E+000 +3.05696938E+004 / C5H11-1<=>C2H4+NC3H7 +2.85593298E+014 -2.04660703E-001 +3.15374630E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.47670520E+057 -1.44536836E+001 +4.30293257E+004 / PLOG / +1.00000000E-001 +3.57206371E+053 -1.27306872E+001 +4.37808166E+004 / PLOG / +1.00000000E+000 +6.76582804E+042 -9.12438246E+000 +4.14390064E+004 / PLOG / +1.00000000E+001 +3.24492322E+031 -5.48902164E+000 +3.80053215E+004 / PLOG / +1.00000000E+002 +2.52595100E+022 -2.63559309E+000 +3.47771982E+004 / PLOG / +1.00000000E+003 +2.85593298E+014 -2.04660703E-001 +3.15374630E+004 / C5H11-2<=>C4H8-1+CH3 +1.40474508E-007 +6.15716924E+000 +4.32999820E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.04343767E+063 -1.69040912E+001 +5.44384901E+004 / PLOG / +1.00000000E-001 +7.74669534E+065 -1.68645709E+001 +5.95552235E+004 / PLOG / +1.00000000E+000 +1.83982712E+059 -1.42555715E+001 +6.19057838E+004 / PLOG / +1.00000000E+001 +1.94294380E+041 -8.39048976E+000 +5.91341019E+004 / PLOG / +1.00000000E+002 +1.30717543E+020 -1.85430046E+000 +5.34125658E+004 / PLOG / +1.00000000E+003 +1.40474508E-007 +6.15716924E+000 +4.32999820E+004 / C5H11-2<=>C3H6+C2H5 +2.64404881E+013 +4.20152839E-002 +3.08164732E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.94784677E+061 -1.53952349E+001 +4.52389758E+004 / PLOG / +1.00000000E-001 +6.14529735E+053 -1.27423882E+001 +4.43125171E+004 / PLOG / +1.00000000E+000 +7.18894968E+041 -8.83543440E+000 +4.11384588E+004 / PLOG / +1.00000000E+001 +1.88666773E+028 -4.54834198E+000 +3.65299722E+004 / PLOG / +1.00000000E+002 +1.57328083E+020 -2.02697656E+000 +3.36030018E+004 / PLOG / +1.00000000E+003 +2.64404881E+013 +4.20152839E-002 +3.08164732E+004 / C5H11-2<=>C2H4+NC3H7 +2.26866143E-005 +5.29449777E+000 +3.65856112E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.96615949E+048 -1.15565814E+001 +4.44082473E+004 / PLOG / +1.00000000E-001 +4.59247155E+051 -1.20841710E+001 +4.92662471E+004 / PLOG / +1.00000000E+000 +1.09520045E+040 -8.19458406E+000 +4.86020370E+004 / PLOG / +1.00000000E+001 +1.53301902E+040 -8.07486172E+000 +5.21492610E+004 / PLOG / +1.00000000E+002 +1.24688384E+020 -1.99540113E+000 +4.60650855E+004 / PLOG / +1.00000000E+003 +2.26866143E-005 +5.29449777E+000 +3.65856112E+004 / C5H11-3<=>C4H8-1+CH3 +2.47138127E+012 +3.97614611E-001 +3.18326997E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.89712957E+061 -1.53913734E+001 +4.70601447E+004 / PLOG / +1.00000000E-001 +6.38734649E+051 -1.20546637E+001 +4.51821730E+004 / PLOG / +1.00000000E+000 +1.68861971E+039 -7.97247195E+000 +4.16215516E+004 / PLOG / +1.00000000E+001 +4.64773495E+028 -4.61687324E+000 +3.82008820E+004 / PLOG / +1.00000000E+002 +1.51634241E+019 -1.67385143E+000 +3.46363988E+004 / PLOG / +1.00000000E+003 +2.47138127E+012 +3.97614611E-001 +3.18326997E+004 / C5H11-3<=>C3H6+C2H5 +2.11113289E-007 +6.05107402E+000 +4.20412741E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.74183863E+059 -1.54908132E+001 +5.20459397E+004 / PLOG / +1.00000000E-001 +1.08236089E+067 -1.71450114E+001 +5.92601610E+004 / PLOG / +1.00000000E+000 +1.16213135E+059 -1.41690595E+001 +6.09344174E+004 / PLOG / +1.00000000E+001 +2.58753731E+032 -5.71424486E+000 +5.42489181E+004 / PLOG / +1.00000000E+002 +3.85714326E+019 -1.73536310E+000 +5.19260739E+004 / PLOG / +1.00000000E+003 +2.11113289E-007 +6.05107402E+000 +4.20412741E+004 / C5H11-3<=>C2H4+NC3H7 +1.78466305E-008 +6.25962743E+000 +4.35344881E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.23832571E+059 -1.56575691E+001 +5.32319959E+004 / PLOG / +1.00000000E-001 +1.14500593E+066 -1.70304960E+001 +6.02922496E+004 / PLOG / +1.00000000E+000 +4.99737943E+057 -1.39127384E+001 +6.19894416E+004 / PLOG / +1.00000000E+001 +3.42967773E+033 -6.19936793E+000 +5.64751338E+004 / PLOG / +1.00000000E+002 +7.57082940E+019 -1.95107419E+000 +5.39287233E+004 / PLOG / +1.00000000E+003 +1.78466305E-008 +6.25962743E+000 +4.35344881E+004 / C5H10-1+H<=>C5H11-1 +1.65369349E+012 +4.39513414E-001 +3.80500164E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.34671024E+064 -1.70321080E+001 +1.68066357E+004 / PLOG / +1.00000000E-001 +1.64623303E+062 -1.56843987E+001 +1.88610262E+004 / PLOG / +1.00000000E+000 +3.26211922E+050 -1.16480003E+001 +1.68627280E+004 / PLOG / +1.00000000E+001 +2.05172698E+036 -7.04204852E+000 +1.28322807E+004 / PLOG / +1.00000000E+002 +4.16248746E+023 -3.05218871E+000 +8.42417011E+003 / PLOG / +1.00000000E+003 +1.65369349E+012 +4.39513414E-001 +3.80500164E+003 / C5H10-1+H<=>C5H11-2 +2.77224587E+012 +4.35370677E-001 +2.47472339E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.44083294E+059 -1.54203092E+001 +1.40613184E+004 / PLOG / +1.00000000E-001 +7.00959933E+059 -1.48866369E+001 +1.66221539E+004 / PLOG / +1.00000000E+000 +4.24725633E+049 -1.13131247E+001 +1.51013620E+004 / PLOG / +1.00000000E+001 +1.62312980E+036 -6.94281779E+000 +1.13988806E+004 / PLOG / +1.00000000E+002 +2.41527837E+023 -2.91396731E+000 +6.91699926E+003 / PLOG / +1.00000000E+003 +2.77224587E+012 +4.35370677E-001 +2.47472339E+003 / C5H10-1+H<=>C5H11-3 +7.03032357E-010 +6.83788245E+000 +9.73985760E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.44215498E+064 -1.73914548E+001 +2.07326598E+004 / PLOG / +1.00000000E-001 +7.41023158E+066 -1.74785256E+001 +2.60752060E+004 / PLOG / +1.00000000E+000 +1.98534268E+060 -1.47892678E+001 +2.86435382E+004 / PLOG / +1.00000000E+001 +2.40549185E+038 -7.63279458E+000 +2.46273202E+004 / PLOG / +1.00000000E+002 +1.17209225E+020 -1.88902157E+000 +2.05920130E+004 / PLOG / +1.00000000E+003 +7.03032357E-010 +6.83788245E+000 +9.73985760E+003 / C5H10-1+H<=>C5H10-2+H +1.21970567E-014 +8.42230129E+000 +6.17748467E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.13970471E+006 +2.19098257E+000 +4.47777098E+003 / PLOG / +1.00000000E-001 +5.35017843E+011 +5.65128682E-001 +8.08622420E+003 / PLOG / +1.00000000E+000 +2.01661348E+019 -1.55491233E+000 +1.38675893E+004 / PLOG / +1.00000000E+001 +5.76162919E+017 -9.35851505E-001 +1.63693033E+004 / PLOG / +1.00000000E+002 +6.37751035E+002 +3.56897570E+000 +1.22710156E+004 / PLOG / +1.00000000E+003 +1.21970567E-014 +8.42230129E+000 +6.17748467E+003 / C5H10-1+H<=>C4H8-1+CH3 +4.91721421E-025 +1.17048906E+001 +1.30306326E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.63447126E+005 +2.21182528E+000 +6.22742346E+003 / PLOG / +1.00000000E-001 +6.42746509E+014 -4.39296151E-001 +1.21062553E+004 / PLOG / +1.00000000E+000 +3.52279851E+027 -4.01132717E+000 +2.16913947E+004 / PLOG / +1.00000000E+001 +7.41251505E+029 -4.41400333E+000 +2.84552967E+004 / PLOG / +1.00000000E+002 +7.15661493E+008 +2.00384984E+000 +2.45778665E+004 / PLOG / +1.00000000E+003 +4.91721421E-025 +1.17048906E+001 +1.30306326E+004 / C5H10-1+H<=>C3H6+C2H5 +2.59477891E-010 +7.29466166E+000 +4.17482540E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.92200974E+013 +1.67953404E-002 +3.60611594E+003 / PLOG / +1.00000000E-001 +1.12713708E+021 -2.01046789E+000 +8.27194561E+003 / PLOG / +1.00000000E+000 +2.85325078E+027 -3.76341990E+000 +1.38784988E+004 / PLOG / +1.00000000E+001 +1.28858452E+022 -2.01991407E+000 +1.46947773E+004 / PLOG / +1.00000000E+002 +2.21558076E+006 +2.69505506E+000 +1.00367362E+004 / PLOG / +1.00000000E+003 +2.59477891E-010 +7.29466166E+000 +4.17482540E+003 / C5H10-1+H<=>C2H4+NC3H7 +1.65688656E-009 +7.06138570E+000 +6.67510846E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.88242330E+013 +1.92609460E-001 +5.24809183E+003 / PLOG / +1.00000000E-001 +2.58162748E+020 -1.84767807E+000 +9.88798412E+003 / PLOG / +1.00000000E+000 +2.89559588E+027 -3.79195530E+000 +1.57892125E+004 / PLOG / +1.00000000E+001 +1.85146326E+023 -2.38658049E+000 +1.71603739E+004 / PLOG / +1.00000000E+002 +7.50115073E+007 +2.23188539E+000 +1.27726443E+004 / PLOG / +1.00000000E+003 +1.65688656E-009 +7.06138570E+000 +6.67510846E+003 / C3H6+C2H5<=>C4H8-1+CH3 +5.91639257E-030 +1.26856042E+001 +2.35242461E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.28864537E+008 +9.94796567E-001 +1.88907766E+004 / PLOG / +1.00000000E-001 +4.98106803E+019 -2.30055320E+000 +2.67311744E+004 / PLOG / +1.00000000E+000 +9.72617692E+029 -5.10873378E+000 +3.59408045E+004 / PLOG / +1.00000000E+001 +4.54092950E+026 -3.84508066E+000 +4.02982725E+004 / PLOG / +1.00000000E+002 +4.85834682E+002 +3.39809251E+000 +3.47733837E+004 / PLOG / +1.00000000E+003 +5.91639257E-030 +1.26856042E+001 +2.35242461E+004 / C2H4+NC3H7<=>C4H8-1+CH3 +1.46613849E-030 +1.28140051E+001 +2.15111348E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.65186422E+006 +1.33031135E+000 +1.60973550E+004 / PLOG / +1.00000000E-001 +3.21380736E+018 -2.03965914E+000 +2.40568258E+004 / PLOG / +1.00000000E+000 +3.18373724E+029 -5.05106644E+000 +3.36902876E+004 / PLOG / +1.00000000E+001 +3.69392927E+026 -3.89519566E+000 +3.83361143E+004 / PLOG / +1.00000000E+002 +7.45266743E+002 +3.27769524E+000 +3.30327766E+004 / PLOG / +1.00000000E+003 +1.46613849E-030 +1.28140051E+001 +2.15111348E+004 / C2H4+NC3H7<=>C3H6+C2H5 +1.34292319E-029 +1.24863337E+001 +1.46743009E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.87904356E+027 -4.88579962E+000 +1.78162273E+004 / PLOG / +1.00000000E-001 +4.60176853E+037 -7.60702496E+000 +2.58252199E+004 / PLOG / +1.00000000E+000 +3.01242442E+040 -8.17675315E+000 +3.23060244E+004 / PLOG / +1.00000000E+001 +1.29369702E+026 -3.64892665E+000 +3.17842345E+004 / PLOG / +1.00000000E+002 +1.34306393E+003 +3.20579697E+000 +2.61776644E+004 / PLOG / +1.00000000E+003 +1.34292319E-029 +1.24863337E+001 +1.46743009E+004 / C5H10-2+H<=>C5H11-1 +2.48896384E-011 +7.03184576E+000 +3.50476904E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.08320685E+066 -1.73780041E+001 +1.90748542E+004 / PLOG / +1.00000000E-001 +2.00012904E+065 -1.65931075E+001 +2.28723061E+004 / PLOG / +1.00000000E+000 +4.38497632E+054 -1.28788411E+001 +2.31227840E+004 / PLOG / +1.00000000E+001 +7.80690403E+036 -7.21317404E+000 +1.97610003E+004 / PLOG / +1.00000000E+002 +2.53523603E+015 -6.62087935E-001 +1.33878314E+004 / PLOG / +1.00000000E+003 +2.48896384E-011 +7.03184576E+000 +3.50476904E+003 / C5H10-2+H<=>C5H11-2 +9.83690121E+011 +5.43352663E-001 +2.89321648E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.12264293E+061 -1.59558041E+001 +1.60449000E+004 / PLOG / +1.00000000E-001 +9.64720231E+059 -1.48619310E+001 +1.77989494E+004 / PLOG / +1.00000000E+000 +4.95779172E+048 -1.10036289E+001 +1.56631756E+004 / PLOG / +1.00000000E+001 +5.81930821E+033 -6.20609749E+000 +1.11293771E+004 / PLOG / +1.00000000E+002 +9.27586653E+021 -2.50802210E+000 +6.95994473E+003 / PLOG / +1.00000000E+003 +9.83690121E+011 +5.43352663E-001 +2.89321648E+003 / C5H10-2+H<=>C5H11-3 +3.19637288E+011 +6.77002961E-001 +2.74223362E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.30737109E+068 -1.77603380E+001 +1.94491707E+004 / PLOG / +1.00000000E-001 +4.77423111E+059 -1.46409783E+001 +1.85165133E+004 / PLOG / +1.00000000E+000 +2.00249104E+046 -1.02130061E+001 +1.52104608E+004 / PLOG / +1.00000000E+001 +1.54914870E+033 -6.01587316E+000 +1.11536301E+004 / PLOG / +1.00000000E+002 +3.55787657E+020 -2.08646490E+000 +6.45955121E+003 / PLOG / +1.00000000E+003 +3.19637288E+011 +6.77002961E-001 +2.74223362E+003 / C5H10-2+H<=>C4H8-1+CH3 +4.75930279E-012 +7.82656358E+000 +5.72181985E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.24477560E+017 -1.08065332E+000 +6.98651145E+003 / PLOG / +1.00000000E-001 +7.10054605E+025 -3.37900727E+000 +1.27457109E+004 / PLOG / +1.00000000E+000 +5.12036249E+029 -4.35986687E+000 +1.75539667E+004 / PLOG / +1.00000000E+001 +1.06664774E+021 -1.64219475E+000 +1.68065243E+004 / PLOG / +1.00000000E+002 +9.14140458E+003 +3.43627200E+000 +1.13967745E+004 / PLOG / +1.00000000E+003 +4.75930279E-012 +7.82656358E+000 +5.72181985E+003 / C5H10-2+H<=>C3H6+C2H5 +1.57404092E-010 +7.34473255E+000 +5.33415376E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.32656557E+015 -4.11579737E-001 +5.28194680E+003 / PLOG / +1.00000000E-001 +8.81272590E+022 -2.56746703E+000 +1.03976326E+004 / PLOG / +1.00000000E+000 +2.98841413E+028 -4.05492870E+000 +1.57430927E+004 / PLOG / +1.00000000E+001 +4.03150544E+021 -1.86346962E+000 +1.58557708E+004 / PLOG / +1.00000000E+002 +5.35876167E+005 +2.87160949E+000 +1.10631571E+004 / PLOG / +1.00000000E+003 +1.57404092E-010 +7.34473255E+000 +5.33415376E+003 / C5H10-2+H<=>C2H4+NC3H7 +5.13036351E-026 +1.18543113E+001 +9.40115420E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.66747888E+020 -2.27050807E+000 +8.09112109E+003 / PLOG / +1.00000000E-001 +1.16641764E+031 -5.33911318E+000 +1.57159572E+004 / PLOG / +1.00000000E+000 +1.99257161E+039 -7.52834027E+000 +2.42035196E+004 / PLOG / +1.00000000E+001 +2.62308393E+031 -4.90432983E+000 +2.66288511E+004 / PLOG / +1.00000000E+002 +7.52696847E+007 +2.18755118E+000 +2.11806343E+004 / PLOG / +1.00000000E+003 +5.13036351E-026 +1.18543113E+001 +9.40115420E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2<=>PRODUCTS !___________________________________________________________________________________________________________ C5H11-1+O2<=>C5H10-1+HO2 +8.37000000E-001 +3.59000000E+000 +1.19600000E+004 !\Author: JB !\Ref: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\Comment: PROPYL ANALOGY C5H11-2+O2<=>C5H10-1+HO2 +5.35000000E-001 +3.71000000E+000 +9.32200000E+003 !\Author: JB !\Ref: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\Comment: PROPYL ANALOGY C5H11-2+O2<=>C5H10-2+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: JB !\Ref: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\Comment: PROPYL ANALOGY C5H11-3+O2<=>C5H10-2+HO2 +2.14000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: JB !\Ref: J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427 !\Comment: PROPYL ANALOGY !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ C5H11-1<=>C5H11-2 +1.03088518E+004 +2.13884950E+000 +1.78619130E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.62263833E+049 -1.25518596E+001 +3.18498544E+004 / PLOG / +1.00000000E-001 +2.23486939E+042 -9.97146997E+000 +3.08239444E+004 / PLOG / +1.00000000E+000 +4.40117168E+030 -6.17550717E+000 +2.75091600E+004 / PLOG / +1.00000000E+001 +1.58397732E+021 -3.16615628E+000 +2.45145277E+004 / PLOG / +1.00000000E+002 +1.14523654E+013 -6.22201810E-001 +2.15933395E+004 / PLOG / +1.00000000E+003 +1.03088518E+004 +2.13884950E+000 +1.78619130E+004 / C5H11-1<=>C5H11-3 +1.41502015E+006 +1.75170371E+000 +3.35056493E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.72625333E+064 -1.78109177E+001 +4.70811527E+004 / PLOG / +1.00000000E-001 +1.43786692E+063 -1.66850830E+001 +5.01399065E+004 / PLOG / +1.00000000E+000 +5.21715174E+050 -1.23616112E+001 +4.83363909E+004 / PLOG / +1.00000000E+001 +5.37298348E+035 -7.45718701E+000 +4.44072166E+004 / PLOG / +1.00000000E+002 +4.18985715E+021 -2.99173229E+000 +3.97351187E+004 / PLOG / +1.00000000E+003 +1.41502015E+006 +1.75170371E+000 +3.35056493E+004 / C5H11-2<=>C5H11-3 +7.17866520E+009 +8.43429053E-001 +3.79281078E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.21519503E+068 -1.87058886E+001 +5.13015175E+004 / PLOG / +1.00000000E-001 +1.35098686E+067 -1.77482182E+001 +5.44066026E+004 / PLOG / +1.00000000E+000 +1.27709277E+057 -1.41284693E+001 +5.36589143E+004 / PLOG / +1.00000000E+001 +6.24316500E+039 -8.48467067E+000 +4.89248001E+004 / PLOG / +1.00000000E+002 +1.00761531E+025 -3.80244889E+000 +4.40153159E+004 / PLOG / +1.00000000E+003 +7.17866520E+009 +8.43429053E-001 +3.79281078E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+RO2<=>PRODUCTS !___________________________________________________________________________________________________________ C5H11-1+HO2<=>C5H11O-1+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2 C5H11-2+HO2<=>C5H11O-2+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2 C5H11-3+HO2<=>C5H11O-3+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2 C5H11-1+CH3O2<=>C5H11O-1+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2 C5H11-2+CH3O2<=>C5H11O-2+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2 C5H11-3+CH3O2<=>C5H11O-3+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: JB !\Ref: HJC ESTIMATE BASED ON CH3+HO2<=>PRODUCTS !\Comment: REF IS WHAT IS WRITTEN FOR REACTIONS OF C2H5 WITH HO2 AND CH3O2 !___________________________________________________________________________________________________________ !\REACTIONCLASS: POOH<=>PRODUCTS !___________________________________________________________________________________________________________ C5H92-4,5OOH=>HO2CH2CHO+C3H6+OH +1.18000000E+009 +1.20000000E+000 +2.27000000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ OCH2CHO<=>CH2O+HCO +2.90000000E+012 +3.80000000E-001 +1.10800000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING CH2OCH2CHO<=>CH2O+CH2CHO +1.60000000E+013 +0.00000000E+000 +2.55000000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING CH2CH2OCH2CH2CHO=>CH2O+C2H4+CH2CHO +1.60000000E+013 +0.00000000E+000 +2.55000000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: C5H11O2H-1\C5H11O2H-2\C5H11O2H-3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CH2O+PC4H9<=>C5H11O-1 +5.00000000E+010 +0.00000000E+000 +3.45700000E+003 !\Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING CH3CHO+NC3H7<=>C5H11O-2 +3.33000000E+010 +0.00000000E+000 +6.39700000E+003 !\Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING C2H5+C2H5CHO<=>C5H11O-3 +1.67000000E+010 +0.00000000E+000 +6.19300000E+003 !\Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C5H11O2H-1\C5H11O2H-2\C5H11O2H-3 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC5H12 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: IC5H12 !\MECHCOMMENTS: \MISC REACTION !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ IC5H12<=>IC3H7+C2H5 +1.55000000E+051 -9.83000000E+000 +1.03292000E+005 !\Author: JB 7 / 10 / 2013 !\Ref: WARNING !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE PLOG / +1.00000000E-002 +4.07000000E+095 -2.33700000E+001 +1.21614000E+005 / PLOG / +1.00000000E-001 +2.80000000E+090 -2.15500000E+001 +1.22339000E+005 / PLOG / +1.00000000E+000 +8.58000000E+079 -1.82700000E+001 +1.19001000E+005 / PLOG / +2.00000000E+000 +3.96000000E+075 -1.69700000E+001 +1.17015000E+005 / PLOG / +5.00000000E+000 +1.41000000E+069 -1.50600000E+001 +1.13723000E+005 / PLOG / +1.00000000E+001 +7.29000000E+063 -1.35100000E+001 +1.10811000E+005 / PLOG / +2.00000000E+001 +2.46000000E+058 -1.19100000E+001 +1.07645000E+005 / PLOG / +5.00000000E+001 +1.55000000E+051 -9.83000000E+000 +1.03292000E+005 / IC5H12<=>SC4H9+CH3 +1.66000000E+049 -9.26000000E+000 +1.03871000E+005 !\Author: JB 7 / 10 / 2013 !\Ref: WARNING !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE PLOG / +1.00000000E-002 +1.05000000E+093 -2.26400000E+001 +1.21641000E+005 / PLOG / +1.00000000E-001 +1.31000000E+088 -2.08900000E+001 +1.22563000E+005 / PLOG / +1.00000000E+000 +6.80000000E+077 -1.76700000E+001 +1.19420000E+005 / PLOG / +2.00000000E+000 +3.55000000E+073 -1.63900000E+001 +1.17484000E+005 / PLOG / +5.00000000E+000 +1.43000000E+067 -1.44900000E+001 +1.14248000E+005 / PLOG / +1.00000000E+001 +7.81000000E+061 -1.29400000E+001 +1.11365000E+005 / PLOG / +2.00000000E+001 +2.70000000E+056 -1.13500000E+001 +1.08218000E+005 / PLOG / +5.00000000E+001 +1.66000000E+049 -9.26000000E+000 +1.03871000E+005 / IC5H12<=>IC4H9+CH3 +2.49000000E+047 -9.02000000E+000 +1.06282000E+005 !\Author: 7 / 10 / 2013 !\Ref: WARNING !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE PLOG / +1.00000000E-002 +2.91000000E+088 -2.16800000E+001 +1.21666000E+005 / PLOG / +1.00000000E-001 +4.79000000E+084 -2.02300000E+001 +1.23421000E+005 / PLOG / +1.00000000E+000 +2.45000000E+075 -1.72800000E+001 +1.21108000E+005 / PLOG / +2.00000000E+000 +2.21000000E+071 -1.60500000E+001 +1.19391000E+005 / PLOG / +5.00000000E+000 +1.56000000E+065 -1.42200000E+001 +1.16397000E+005 / PLOG / +1.00000000E+001 +1.12000000E+060 -1.27000000E+001 +1.13651000E+005 / PLOG / +2.00000000E+001 +4.35000000E+054 -1.11200000E+001 +1.10591000E+005 / PLOG / +5.00000000E+001 +2.49000000E+047 -9.02000000E+000 +1.06282000E+005 / IC5H12<=>AC5H11+H +5.70000000E+050 -9.95000000E+000 +1.21933000E+005 !\Author: WARNING !\Ref: JB 7 / 10 / 2013 !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE PLOG / +1.00000000E-002 +8.01000000E+067 -1.61400000E+001 +1.18712000E+005 / PLOG / +1.00000000E-001 +1.48000000E+072 -1.69200000E+001 +1.25626000E+005 / PLOG / +1.00000000E+000 +7.25000000E+070 -1.61400000E+001 +1.29319000E+005 / PLOG / +2.00000000E+000 +9.57000000E+068 -1.55000000E+001 +1.29394000E+005 / PLOG / +5.00000000E+000 +2.14000000E+065 -1.43300000E+001 +1.28592000E+005 / PLOG / +1.00000000E+001 +4.96000000E+061 -1.32100000E+001 +1.27269000E+005 / PLOG / +2.00000000E+001 +2.30000000E+057 -1.19100000E+001 +1.25334000E+005 / PLOG / +5.00000000E+001 +5.70000000E+050 -9.95000000E+000 +1.21933000E+005 / IC5H12<=>BC5H11+H +2.03000000E+049 -9.56000000E+000 +1.15729000E+005 !\Author: WARNING !\Ref: JB 7 / 10 / 2013 !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE PLOG / +1.00000000E-002 +1.24000000E+077 -1.86500000E+001 +1.20361000E+005 / PLOG / +1.00000000E-001 +1.43000000E+078 -1.85300000E+001 +1.25424000E+005 / PLOG / +1.00000000E+000 +2.48000000E+073 -1.68100000E+001 +1.26657000E+005 / PLOG / +2.00000000E+000 +3.39000000E+070 -1.59000000E+001 +1.25951000E+005 / PLOG / +5.00000000E+000 +4.90000000E+065 -1.44100000E+001 +1.24153000E+005 / PLOG / +1.00000000E+001 +1.95000000E+061 -1.30900000E+001 +1.22150000E+005 / PLOG / +2.00000000E+001 +2.31000000E+056 -1.16300000E+001 +1.19644000E+005 / PLOG / +5.00000000E+001 +2.03000000E+049 -9.56000000E+000 +1.15729000E+005 / IC5H12<=>CC5H11+H +4.40000000E+049 -9.73000000E+000 +1.17871000E+005 !\Author: WARNING !\Ref: JB 7 / 10 / 2013 !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE PLOG / +1.00000000E-002 +7.61000000E+073 -1.78500000E+001 +1.19817000E+005 / PLOG / +1.00000000E-001 +1.22000000E+076 -1.80500000E+001 +1.25581000E+005 / PLOG / +1.00000000E+000 +3.07000000E+072 -1.66500000E+001 +1.27663000E+005 / PLOG / +2.00000000E+000 +8.79000000E+069 -1.58200000E+001 +1.27218000E+005 / PLOG / +5.00000000E+000 +3.06000000E+065 -1.44400000E+001 +1.25747000E+005 / PLOG / +1.00000000E+001 +2.11000000E+061 -1.31800000E+001 +1.23961000E+005 / PLOG / +2.00000000E+001 +3.77000000E+056 -1.17600000E+001 +1.21634000E+005 / PLOG / +5.00000000E+001 +4.40000000E+049 -9.73000000E+000 +1.17871000E+005 / IC5H12<=>DC5H11+H +5.66000000E+050 -1.01700000E+001 +1.21933000E+005 !\Author: WARNING !\Ref: JB 7 / 10 / 2013 !\Comment: RATE CONSTANTS CALCULATED BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLER. COMBUST. FLAME(2013) FOR N-PENTANE PLOG / +1.00000000E-002 +7.96000000E+067 -1.63500000E+001 +1.18712000E+005 / PLOG / +1.00000000E-001 +1.48000000E+072 -1.71300000E+001 +1.25626000E+005 / PLOG / +1.00000000E+000 +7.21000000E+070 -1.63600000E+001 +1.29319000E+005 / PLOG / +2.00000000E+000 +9.51000000E+068 -1.57100000E+001 +1.29394000E+005 / PLOG / +5.00000000E+000 +2.13000000E+065 -1.45500000E+001 +1.28592000E+005 / PLOG / +1.00000000E+001 +4.94000000E+061 -1.34300000E+001 +1.27269000E+005 / PLOG / +2.00000000E+001 +2.29000000E+057 -1.21200000E+001 +1.25334000E+005 / PLOG / +5.00000000E+001 +5.66000000E+050 -1.01700000E+001 +1.21933000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ IC5H12+O2<=>AC5H11+HO2 +4.20000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+O<=>AC5H11+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+H<=>AC5H11+H2 +3.49000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+OH<=>AC5H11+H2O +3.34800000E+006 +2.07800000E+000 +3.75600000E+002 !\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING IC5H12+HO2<=>AC5H11+H2O2 +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: SP !\Ref: 60% OF NEW RATE !\Comment: WARNING IC5H12+CH3<=>AC5H11+CH4 +9.04000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+CH3O<=>AC5H11+CH3OH +3.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+CH3O2<=>AC5H11+CH3O2H +1.38600000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+C2H5<=>AC5H11+C2H6 +1.00000000E+011 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+C2H3<=>AC5H11+C2H4 +1.00000000E+012 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+O2CHO<=>AC5H11+HO2CHO +1.68000000E+013 +0.00000000E+000 +2.04400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+O2<=>DC5H11+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+O<=>DC5H11+OH +1.04600000E+006 +2.42400000E+000 +4.76600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+H<=>DC5H11+H2 +1.74500000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+OH<=>DC5H11+H2O +1.36600000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING IC5H12+HO2<=>DC5H11+H2O2 +7.83500000E+001 +3.37000000E+000 +1.60040000E+004 !\Author: WARNING !\Ref: APPROX 50% HIGHER FITTING !\Comment: WARNING IC5H12+CH3<=>DC5H11+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+CH3O<=>DC5H11+CH3OH +1.50000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+CH3O2<=>DC5H11+CH3O2H +6.93000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+C2H5<=>DC5H11+C2H6 +5.00000000E+010 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+C2H3<=>DC5H11+C2H4 +5.00000000E+011 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+O2CHO<=>DC5H11+HO2CHO +8.40000000E+012 +0.00000000E+000 +2.04400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+AC5H11<=>DC5H11+IC5H12 +7.50000000E+010 +0.00000000E+000 +1.23000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+BC5H11<=>DC5H11+IC5H12 +7.50000000E+010 +0.00000000E+000 +1.23000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+CC5H11<=>DC5H11+IC5H12 +7.50000000E+010 +0.00000000E+000 +1.23000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+O2<=>CC5H11+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+O<=>CC5H11+OH +5.94600000E+005 +2.43900000E+000 +2.84600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+H<=>CC5H11+H2 +1.30000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+OH<=>CC5H11+H2O +7.05300000E+009 +9.35000000E-001 +5.04700000E+002 !\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING IC5H12+HO2<=>CC5H11+H2O2 +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+CH3<=>CC5H11+CH4 +8.40000000E+004 +2.13300000E+000 +7.57400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+CH3O<=>CC5H11+CH3OH +1.10000000E+011 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+CH3O2<=>CC5H11+CH3O2H +1.01900000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+C2H5<=>CC5H11+C2H6 +5.00000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+C2H3<=>CC5H11+C2H4 +4.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+O2CHO<=>CC5H11+HO2CHO +5.60000000E+012 +0.00000000E+000 +1.76900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+AC5H11<=>CC5H11+IC5H12 +5.00000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+BC5H11<=>CC5H11+IC5H12 +5.00000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+O2<=>BC5H11+HO2 +7.00000000E+012 +0.00000000E+000 +4.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+O<=>BC5H11+OH +3.96800000E+005 +2.40100000E+000 +1.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+H<=>BC5H11+H2 +6.02000000E+005 +2.40000000E+000 +2.58300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+OH<=>BC5H11+H2O +4.84400000E+006 +1.84000000E+000 -9.99600000E+002 !\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING IC5H12+HO2<=>BC5H11+H2O2 +6.50400000E+002 +3.01000000E+000 +1.20900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+CH3<=>BC5H11+CH4 +6.01000000E-010 +6.36000000E+000 +8.93000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+CH3O<=>BC5H11+CH3OH +1.90000000E+010 +0.00000000E+000 +2.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+CH3O2<=>BC5H11+CH3O2H +2.62000000E+002 +3.12000000E+000 +1.11000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+C2H5<=>BC5H11+C2H6 +1.00000000E+011 +0.00000000E+000 +7.90000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+C2H3<=>BC5H11+C2H4 +2.00000000E+011 +0.00000000E+000 +1.43000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+O2CHO<=>BC5H11+HO2CHO +1.50000000E+004 +2.50000000E+000 +1.22600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5H12+AC5H11<=>BC5H11+IC5H12 +2.50000000E+010 +0.00000000E+000 +7.90000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ AC5H11+O2<=>AC5H10+HO2 +8.37000000E-001 +3.59000000E+000 +1.19600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING BC5H11+O2<=>AC5H10+HO2 +5.35000000E-001 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING BC5H11+O2<=>BC5H10+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CC5H11+O2<=>BC5H10+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CC5H11+O2<=>CC5H10+HO2 +5.35000000E-001 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H11+O2<=>CC5H10+HO2 +8.37000000E-001 +3.59000000E+000 +1.19600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+RO2<=>PRODUCTS !___________________________________________________________________________________________________________ AC5H11+HO2<=>AC5H11O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING BC5H11+HO2<=>BC5H11O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CC5H11+HO2<=>CC5H11O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H11+HO2<=>DC5H11O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING AC5H11+CH3O2<=>AC5H11O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING BC5H11+CH3O2<=>BC5H11O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CC5H11+CH3O2<=>CC5H11O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H11+CH3O2<=>DC5H11O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: CETH-OOH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3COCH2OCH2CH2=>CH2O+C2H4+CH3CO +1.60000000E+013 +0.00000000E+000 +2.55000000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: AC5H11O2H\BC5H11O2H\CC5H11O2H\DC5H11O2H !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO_DECOMPOSITION !___________________________________________________________________________________________________________ CH2O+SC4H9<=>AC5H11O +5.00000000E+010 +0.00000000E+000 +2.33000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C2H5+CH3COCH3<=>BC5H11O +8.33000000E+009 +0.00000000E+000 +7.24000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING CH3CHO+IC3H7<=>CC5H11O +1.66500000E+010 +0.00000000E+000 +5.23000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING CH2O+IC4H9<=>DC5H11O +5.00000000E+010 +0.00000000E+000 +2.33000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: AC5H11O2H\BC5H11O2H\CC5H11O2H\DC5H11O2H !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: IC3H5COCH3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ IC3H5COCH3<=>IC3H5CO+CH3 +1.90300000E+022 -1.75200000E+000 +8.36255000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING IC3H5COCH3<=>C3H5-T+CH3CO +6.07000000E+024 -2.21000000E+000 +9.69600000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ IC3H5COCH3+OH<=>IC3H5COCH2+H2O +5.10000000E+011 +0.00000000E+000 +1.19200000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING IC3H5COCH3+O<=>IC3H5COCH2+OH +5.00000000E+012 +0.00000000E+000 +5.96200000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING IC3H5COCH3+H<=>IC3H5COCH2+H2 +9.30000000E+012 +0.00000000E+000 +6.35700000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING IC3H5COCH3+CH3<=>IC3H5COCH2+CH4 +1.62000000E+011 +0.00000000E+000 +9.63000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING IC3H5COCH3+HO2<=>IC3H5COCH2+H2O2 +8.50000000E+012 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING IC3H5COCH3+O2<=>IC3H5COCH2+HO2 +6.00000000E+013 +0.00000000E+000 +4.60000000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING IC3H5COCH3+OH<=>AC3H4COCH3+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING IC3H5COCH3+O<=>AC3H4COCH3+OH +6.03000000E+010 +7.00000000E-001 +7.63300000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING IC3H5COCH3+H<=>AC3H4COCH3+H2 +1.73000000E+005 +2.50000000E+000 +2.49200000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING IC3H5COCH3+CH3<=>AC3H4COCH3+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING IC3H5COCH3+HO2<=>AC3H4COCH3+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING IC3H5COCH3+O2<=>AC3H4COCH3+HO2 +6.03000000E+013 +0.00000000E+000 +4.75900000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ IC3H5COCH2<=>C3H5-T+CH2CO +5.97200000E+014 +1.88000000E-001 +5.12720000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING AC3H4COCH3<=>C3H4-A+CH3CO +1.40000000E+013 +0.00000000E+000 +6.00000000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: IC3H5COCH3 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: IC5H12 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NEOC5H12 !\MECHCOMMENTS: THE SPECIES IC4H6Q2-II DOES NOT APPEAR TO HAVE ANY FORMATION PATHWAY IN C0-C4 OR PENTANE PARTS OF C5 MODULE, JB, CAN YOU EXPLAIN? !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ NEOC5H12<=>TC4H9+CH3 +7.57000000E+066 -1.43200000E+001 +1.12041000E+005 !\Author: WARNING !\Ref: JB 7 / 10 / 2013 !\Comment: !PRESSURE DEPENDENT UNIMOLECULAR DECOMPOSITION RATE CONSTANTS CALCULATED BY BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLE PLOG / +1.00000000E-002 +2.57000000E+105 -2.65300000E+001 +1.23826000E+005 / PLOG / +1.00000000E-001 +1.60000000E+101 -2.49700000E+001 +1.24575000E+005 / PLOG / +3.00000000E-001 +8.94000000E+097 -2.38700000E+001 +1.24190000E+005 / PLOG / +1.00000000E+000 +2.36000000E+093 -2.24000000E+001 +1.23102000E+005 / PLOG / +2.00000000E+000 +1.79000000E+090 -2.14100000E+001 +1.22140000E+005 / PLOG / +5.00000000E+000 +4.00000000E+085 -1.99700000E+001 +1.20475000E+005 / PLOG / +1.00000000E+001 +4.99000000E+081 -1.87700000E+001 +1.18913000E+005 / PLOG / +2.00000000E+001 +3.10000000E+077 -1.74900000E+001 +1.17095000E+005 / PLOG / +5.00000000E+001 +3.55000000E+071 -1.57100000E+001 +1.14337000E+005 / PLOG / +1.00000000E+002 +7.57000000E+066 -1.43200000E+001 +1.12041000E+005 / NEOC5H12<=>NEOC5H11+H +8.76000000E+063 -1.39900000E+001 +1.25858000E+005 !\Author: WARNING !\Ref: JB 7 / 10 / 2013 !\Comment: !PRESSURE DEPENDENT UNIMOLECULAR DECOMPOSITION RATE CONSTANTS CALCULATED BY BASED ON LJ PARAMETERS FROM A. W. JASPER, J. A. MILLE PLOG / +1.00000000E-002 +1.02000000E+082 -2.06100000E+001 +1.23687000E+005 / PLOG / +1.00000000E-001 +8.02000000E+083 -2.07600000E+001 +1.27660000E+005 / PLOG / +3.00000000E-001 +2.93000000E+083 -2.04400000E+001 +1.28998000E+005 / PLOG / +1.00000000E+000 +7.74000000E+081 -1.97900000E+001 +1.29931000E+005 / PLOG / +2.00000000E+000 +2.90000000E+080 -1.92600000E+001 +1.30191000E+005 / PLOG / +5.00000000E+000 +9.04000000E+077 -1.84000000E+001 +1.30162000E+005 / PLOG / +1.00000000E+001 +3.44000000E+075 -1.76000000E+001 +1.29792000E+005 / PLOG / +2.00000000E+001 +4.17000000E+072 -1.66700000E+001 +1.29063000E+005 / PLOG / +5.00000000E+001 +9.62000000E+067 -1.52200000E+001 +1.27494000E+005 / PLOG / +1.00000000E+002 +8.76000000E+063 -1.39900000E+001 +1.25858000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ NEOC5H12+O2<=>NEOC5H11+HO2 +8.40000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5H12+O<=>NEOC5H11+OH +2.26000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5H12+H<=>NEOC5H11+H2 +6.98000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5H12+OH<=>NEOC5H11+H2O +6.56700000E+007 +1.76300000E+000 +7.43200000E+002 !\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING NEOC5H12+HO2<=>NEOC5H11+H2O2 +4.16000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: SP !\Ref: 60% OF NEW RATE !\Comment: WARNING NEOC5H12+CH3<=>NEOC5H11+CH4 +1.80800000E+000 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5H12+CH3O<=>NEOC5H11+CH3OH +6.00000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5H12+CH3O2<=>NEOC5H11+CH3O2H +2.77200000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5H12+C2H5<=>NEOC5H11+C2H6 +2.00000000E+011 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5H12+C2H3<=>NEOC5H11+C2H4 +2.00000000E+012 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5H12+O2CHO<=>NEOC5H11+HO2CHO +2.77200000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5H12+IC4H6OH<=>NEOC5H11+IC4H7OH +9.40000000E+002 +3.30000000E+000 +1.98400000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5H12+IC4H7O<=>NEOC5H11+IC4H7OH +5.40000000E+011 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5H12+TC3H6CHO<=>NEOC5H11+IC3H7CHO +9.40000000E+002 +3.30000000E+000 +1.98400000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5H12+CH2CCH2OH<=>NEOC5H11+C3H5OH +1.59000000E+012 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ NEOC5H11<=>IC4H8+CH3 +1.81000000E+040 -7.67000000E+000 +4.62550000E+004 !\Author: WARNING !\Ref: H. J. CURRAN INT. J. CHEM. KIN. 2006, 38, 4, 250-275 !\Comment: WARNING PLOG / +1.00000000E-002 +2.75000000E+032 -6.66000000E+000 +3.11430000E+004 / PLOG / +1.00000000E-001 +2.65000000E+037 -7.68000000E+000 +3.69120000E+004 / PLOG / +1.00000000E+000 +6.53000000E+039 -7.98000000E+000 +4.15540000E+004 / PLOG / +2.00000000E+000 +1.05000000E+040 -7.94000000E+000 +4.26400000E+004 / PLOG / +5.00000000E+000 +1.19000000E+040 -7.83000000E+000 +4.38590000E+004 / PLOG / +1.00000000E+001 +1.13000000E+040 -7.75000000E+000 +4.46270000E+004 / PLOG / +2.00000000E+001 +1.15000000E+040 -7.69000000E+000 +4.52690000E+004 / PLOG / +5.00000000E+001 +1.44000000E+040 -7.66000000E+000 +4.59200000E+004 / PLOG / +1.00000000E+002 +1.81000000E+040 -7.67000000E+000 +4.62550000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+RO2<=>PRODUCTS !___________________________________________________________________________________________________________ NEOC5H11+HO2<=>NEOC5H11O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5H11+CH3O2<=>NEOC5H11O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO_DECOMPOSITION !___________________________________________________________________________________________________________ CH2O+TC4H9<=>NEOC5H11O +5.00000000E+010 +0.00000000E+000 +2.33000000E+003 !\Author: WARNING !\Ref: H. J. CURRAN INT. J. CHEM. KIN. 2006, 38, 4, 250-275 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ NEOC5KETOX<=>TC3H6CHO+CH2O +2.47500000E+021 -2.54000000E+000 +1.58300000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: MISC !___________________________________________________________________________________________________________ NEOC5KETOX<=>NEOC5KEJOL +1.20300000E+009 +1.19900000E+000 +1.36007000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NEOC5KEJOL<=>IC4H8OH+CO +2.27300000E+021 -2.34000000E+000 +1.10200000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NEOC5H12 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C5H10-1\C5H10-2 !\MECHCOMMENTS: KPS, 22 / 07 / 2015 THERE SEVERAL REASONS WHY I HAVE ADDED THE C5-ENES AS SUBMECHANISMS !\MECHCOMMENTS: 1) SO THEY CAN BE EASILY RECOGNISED /SEPERATED FROM OXIDATION PATHWAYS !\MECHCOMMENTS: 2. THEY ARE COMPONENTS OF GASOLINES AND GOOD MODEL COMPONENTS FOR GASOLINE SURROGATES, AND SO UPDATING THEIR CHEMISTRY WITH MORE DETAIL BASED ON !\MECHCOMMENTS: CWS IC4H8 MECHANISM COULD BE WORTHWILE, AS THEY ARE REQUIRED TO ACCURATELY MODEL THE DISTILLATION CURVE OF A REAL FUEL AND CAN BE USED AS !\MECHCOMMENTS: SENSITIVITY INDUCING COMPONENT AS THEIR RON IS NOT EQUAL MON. 1-PENTENE IS ALSO A GOOD CANDIDATE FOR SURROGATE FUELS. !\MECHCOMMENTS: KPS, 22 / 07 / 215 JB HAD PATHWAYS FORMING AC5H10 AND ITS DERIVATIVES IN HIS PENTANE MECHANISM !\MECHCOMMENTS: THE SPECIES AC5H9-A2 APPEARS TO HAVE 4 REACTIONS IN JBS PENTANES BUT NO FORMATION PATHWAYS. !\MECHCOMMENTS: CWZ APPEARS TO HAVE MUCH MORE DETAILED CHEMISTRY FOR AC5H10 SO WE NEED TO DISCUSS C5H10 ISOMERS AS SEPERATE SUBMECHANISMS !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C5H10-1<=>C3H6+C2H4 +3.16000000E+012 +0.00000000E+000 +5.74243000E+004 !\Author: WARNING !\Ref: TSANG, WING. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS 10.6(1978) !\Comment: WARNING C5H10-1<=>C3H5-A+C2H5 +1.00000000E+016 +0.00000000E+000 +7.13333000E+004 !\Author: WARNING !\Ref: TSANG, WING. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS 10.6(1978) !\Comment: WARNING C5H10-1<=>CH3+C4H71-4 +1.12000000E+020 -1.07000000E+000 +8.90960000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +1.23000000E+059 -1.29800000E+001 +1.05225000E+005 / PLOG / +1.00000000E+000 +1.08000000E+046 -8.93000000E+000 +1.00335000E+005 / PLOG / +1.00000000E+001 +2.06000000E+033 -5.05000000E+000 +9.50220000E+004 / PLOG / +1.00000000E+002 +2.05000000E+024 -2.34000000E+000 +9.10430000E+004 / PLOG / +1.00000000E+003 +1.12000000E+020 -1.07000000E+000 +8.90960000E+004 / C5H10-1<=>C2H3+NC3H7 +1.35000000E+022 -1.62000000E+000 +1.01739000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +4.54000000E+062 -1.41900000E+001 +1.17076000E+005 / PLOG / +1.00000000E+000 +2.83000000E+053 -1.11700000E+001 +1.14656000E+005 / PLOG / +1.00000000E+001 +1.40000000E+040 -7.06000000E+000 +1.09574000E+005 / PLOG / +1.00000000E+002 +3.41000000E+028 -3.54000000E+000 +1.04616000E+005 / PLOG / +1.00000000E+003 +1.35000000E+022 -1.62000000E+000 +1.01739000E+005 / C5H10-2<=>CH3+C4H71-1 +3.41000000E+019 -9.70000000E-001 +1.01980000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +2.31000000E+060 -1.36800000E+001 +1.17109000E+005 / PLOG / +1.00000000E+000 +2.27000000E+052 -1.10000000E+001 +1.15428000E+005 / PLOG / +1.00000000E+001 +6.34000000E+038 -6.79000000E+000 +1.10351000E+005 / PLOG / +1.00000000E+002 +2.39000000E+026 -3.03000000E+000 +1.05058000E+005 / PLOG / +1.00000000E+003 +3.41000000E+019 -9.70000000E-001 +1.01980000E+005 / C5H10-2<=>C3H5-S+C2H5 +2.94000000E+021 -1.46000000E+000 +1.00482000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +5.89000000E+062 -1.42800000E+001 +1.16015000E+005 / PLOG / +1.00000000E+000 +8.48000000E+053 -1.13600000E+001 +1.13879000E+005 / PLOG / +1.00000000E+001 +1.58000000E+040 -7.11000000E+000 +1.08650000E+005 / PLOG / +1.00000000E+002 +1.09000000E+028 -3.43000000E+000 +1.03442000E+005 / PLOG / +1.00000000E+003 +2.94000000E+021 -1.46000000E+000 +1.00482000E+005 / C5H10-2<=>CH3+C4H71-3 +8.67000000E+016 -3.60000000E-001 +7.39430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +1.95000000E+049 -1.01300000E+001 +8.80280000E+004 / PLOG / +1.00000000E+000 +2.89000000E+036 -6.23000000E+000 +8.26750000E+004 / PLOG / +1.00000000E+001 +9.31000000E+025 -3.06000000E+000 +7.80670000E+004 / PLOG / +1.00000000E+002 +3.41000000E+019 -1.14000000E+000 +7.51450000E+004 / PLOG / +1.00000000E+003 +8.67000000E+016 -3.60000000E-001 +7.39430000E+004 / C5H10-1<=>H+C5H91-3 +4.17000000E+012 +4.20000000E-001 +8.44910000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +2.27000000E+049 -1.07400000E+001 +9.99910000E+004 / PLOG / +1.00000000E+000 +1.29000000E+036 -6.67000000E+000 +9.47800000E+004 / PLOG / +1.00000000E+001 +1.55000000E+024 -3.05000000E+000 +8.97010000E+004 / PLOG / +1.00000000E+002 +1.64000000E+016 -6.60000000E-001 +8.61410000E+004 / PLOG / +1.00000000E+003 +4.17000000E+012 +4.20000000E-001 +8.44910000E+004 / C5H10-1<=>H+C5H91-4 +4.55000000E+016 -4.50000000E-001 +9.88590000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +3.69000000E+057 -1.30700000E+001 +1.14732000E+005 / PLOG / +1.00000000E+000 +1.10000000E+047 -9.70000000E+000 +1.11553000E+005 / PLOG / +1.00000000E+001 +4.04000000E+033 -5.56000000E+000 +1.06282000E+005 / PLOG / +1.00000000E+002 +3.43000000E+022 -2.21000000E+000 +1.01512000E+005 / PLOG / +1.00000000E+003 +4.55000000E+016 -4.50000000E-001 +9.88590000E+004 / C5H10-1<=>H+C5H91-5 +2.37000000E+015 -1.00000000E-002 +1.00823000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +1.17000000E+056 -1.26100000E+001 +1.16353000E+005 / PLOG / +4.00000000E-001 +1.00000000E+051 -1.09300000E+001 +1.15171000E+005 / PLOG / +5.00000000E-001 +9.13000000E+049 -1.05900000E+001 +1.14854000E+005 / PLOG / +1.00000000E+000 +2.62000000E+046 -9.47000000E+000 +1.13681000E+005 / PLOG / +1.00000000E+001 +1.13000000E+033 -5.35000000E+000 +1.08529000E+005 / PLOG / +1.00000000E+002 +4.05000000E+021 -1.88000000E+000 +1.03628000E+005 / PLOG / +1.00000000E+003 +2.37000000E+015 -1.00000000E-002 +1.00823000E+005 / C5H10-2<=>H+C5H91-3 +2.67000000E+012 +5.80000000E-001 +8.72470000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +7.13000000E+052 -1.17500000E+001 +1.03961000E+005 / PLOG / +1.00000000E+000 +2.83000000E+039 -7.59000000E+000 +9.89630000E+004 / PLOG / +1.00000000E+001 +1.49000000E+026 -3.55000000E+000 +9.34040000E+004 / PLOG / +1.00000000E+002 +5.91000000E+016 -7.20000000E-001 +8.92350000E+004 / PLOG / +1.00000000E+003 +2.67000000E+012 +5.80000000E-001 +8.72470000E+004 / C5H10-2<=>H+C5H92-4 +6.30000000E+012 +3.50000000E-001 +8.33320000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +2.34000000E+051 -1.13700000E+001 +9.95750000E+004 / PLOG / +1.00000000E+000 +4.92000000E+037 -7.15000000E+000 +9.42400000E+004 / PLOG / +1.00000000E+001 +1.21000000E+025 -3.33000000E+000 +8.88690000E+004 / PLOG / +1.00000000E+002 +3.73000000E+016 -7.70000000E-001 +8.50650000E+004 / PLOG / +1.00000000E+003 +6.30000000E+012 +3.50000000E-001 +8.33320000E+004 / C5H10-2<=>H+C5H92-5 +6.17000000E+015 -1.20000000E-001 +1.00851000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +9.70000000E+056 -1.29100000E+001 +1.16291000E+005 / PLOG / +1.00000000E+000 +2.21000000E+048 -1.00500000E+001 +1.14265000E+005 / PLOG / +1.00000000E+001 +4.51000000E+034 -5.81000000E+000 +1.09069000E+005 / PLOG / +1.00000000E+002 +2.67000000E+022 -2.11000000E+000 +1.03839000E+005 / PLOG / +1.00000000E+003 +6.17000000E+015 -1.20000000E-001 +1.00851000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C5H10-1+CH3<=>C5H91-1+CH4 +7.19000000E+002 +2.93800000E+000 +1.39130000E+004 !\Author: SD !\Ref: WANG, KUN, ET AL. "FUNDAMENTALLY-BASED KINETIC MODEL FOR PROPENE PYROLYSIS." COMBUSTION AND FLAME 162.12(2015) !\Comment: WARNING C5H10-1+CH3<=>C5H91-2+CH4 +8.15000000E+005 +1.87000000E+000 +1.37900000E+004 !\Author: SD !\Ref: WANG, KUN, ET AL. "FUNDAMENTALLY-BASED KINETIC MODEL FOR PROPENE PYROLYSIS." COMBUSTION AND FLAME 162.12(2015) !\Comment: WARNING C5H10-1+CH3<=>C5H91-3+CH4 +1.69400000E+002 +3.12000000E+000 +5.78000000E+003 !\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING C5H10-1+CH3<=>C5H91-4+CH4 +8.40000000E+004 +2.13300000E+000 +7.57400000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE ! !\Comment: WARNING C5H10-1+CH3<=>C5H91-5+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING C5H10-1+CH3O<=>C5H91-3+CH3OH +1.45000000E+011 +0.00000000E+000 +2.97100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-1+CH3O<=>C5H91-4+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-1+CH3O<=>C5H91-5+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING !DONG 1109!C5H10-1+CH3O2<=>C5H91-3+CH3O2H +3.91000000E-001 +3.97000000E+000 +1.37020000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING !DONG 1109!C5H10-1+CH3O2<=>C5H91-4+CH3O2H +6.32000000E+001 +3.37000000E+000 +1.57200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING !DONG 1109!C5H10-1+CH3O2<=>C5H91-5+CH3O2H +2.04000000E+001 +3.59000000E+000 +1.91600000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C5H10-1+CH3O2<=>C5H91-3+CH3O2H +7.82000000E-001 +3.97000000E+000 +1.37020000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C5H10-1+CH3O2<=>C5H91-4+CH3O2H +6.32000000E+001 +3.37000000E+000 +1.52200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-1+CH3O2<=>C5H91-5+CH3O2H +1.04000000E+001 +3.59000000E+000 +1.76000000E+004 !\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING C5H10-1+H<=>C5H91-1+H2 +7.29100000E+005 +2.47300000E+000 +1.28670000E+004 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C5H10-1+H<=>C5H91-2+H2 +4.81200000E+006 +2.16500000E+000 +9.67858000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C5H10-1+H<=>C5H91-3+H2 +4.53300000E+005 +2.48700000E+000 +2.48324000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C5H10-1+H<=>C5H91-4+H2 +6.55700000E+005 +2.46200000E+000 +4.67850000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C5H10-1+H<=>C5H91-5+H2 +5.52400000E+004 +2.80900000E+000 +6.78265000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION AC5H10+H<=>AC5H9-A1+H2 +1.07000000E+006 +2.36000000E+000 +1.35000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING AC5H10+H<=>AC5H9-A2+H2 +5.05000000E+002 +3.25000000E+000 +3.67000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING AC5H10+H<=>AC5H9-C+H2 +1.26000000E+005 +2.62000000E+000 +2.61000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING AC5H10+H<=>AC5H9-D+H2 +3.72000000E+005 +2.52000000E+000 +7.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !BC5H10+H<=>AC5H9-C+H2 5.84E+03 2.92E+00 3.37E+03 !BC5H10+H<=>AC5H9-C+H2 10E+03 2.92E+00 3.37E+03 !SN BC5H10+H<=>AC5H9-C+H2 1.16E+04 2.92E+00 3.37E+03 BC5H10+H<=>BC5H9-C+H2 4.38E+05 2.44E+00 1.01E+04 !BC5H10+H<=>CC5H9-B+H2 5.51E+03 3.03E+00 3.11E+03 BC5H10+H<=>CC5H9-B+H2 11E+03 3.03E+00 3.11E+03 !SN CC5H10+H<=>CC5H9-A+H2 +1.25000000E+005 +2.71000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CC5H10+H<=>CC5H9-B+H2 +1.94000000E+006 +2.20000000E+000 +2.31000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CC5H10+H<=>CC5H9-C+H2 +2.63000000E+005 +2.48000000E+000 +9.71000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CC5H10+H<=>CC5H9-D+H2 +7.28000000E+005 +2.43000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-1+HO2<=>C5H91-1+H2O2 +9.57000000E+002 +3.05900000E+000 +2.07986000E+004 !\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING C5H10-1+HO2<=>C5H91-2+H2O2 +1.56000000E+004 +2.82000000E+000 +2.44279000E+004 !\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING !DONG 0218!C5H10-1+HO2<=>C5H91-3+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H10-1+HO2<=>C5H91-3+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !*2.0, BY ANALOGY FROM 1-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H10-1+HO2<=>C5H91-4+H2O2 +7.87600000E+001 +3.37000000E+000 +1.37200000E+004 !*0.5, ANALOGY WITH NC5H12+HO2<=>C5H11-2+H2O2\AUTHOR: SD !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\COMMENT: !DONG 0213!C5H10-1+HO2<=>C5H91-5+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !*0.5, ANALOGY WITH NC5H12+HO2<=>C5H11-1+H2O2\AUTHOR: SD !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\COMMENT: C5H10-1+HO2<=>C5H91-5+H2O2 1.04E+01 3.59 1.56E+04! \AUTHOR: SD !\REF:60% of new rate C5H10-1+O<=>C5H91-1+OH +1.20000000E+011 +7.00000000E-001 +8.95910000E+003 !\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING C5H10-1+O<=>C5H91-2+OH +6.03000000E+010 +7.00000000E-001 +7.63200000E+003 !\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING C5H10-1+O<=>C5H91-3+OH +6.47000000E-003 +4.54000000E+000 -4.66980000E+003 !\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING C5H10-1+O<=>C5H91-4+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING C5H10-1+O<=>C5H91-5+OH +5.65000000E+013 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING C5H10-1+O2<=>C5H91-1+HO2 +2.00000000E+013 +0.00000000E+000 +6.22700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-1+O2<=>C5H91-2+HO2 +1.00000000E+013 +0.00000000E+000 +5.87700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-1+O2<=>C5H91-3+HO2 +6.06000000E+001 +3.45000000E+000 +3.46000000E+004 !\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C5H10-1+O2<=>C5H91-4+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-1+O2<=>C5H91-5+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-1+OH<=>C5H91-1+H2O +6.93000000E+006 +1.92000000E+000 +4.96200000E+003 !\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING C5H10-1+OH<=>C5H91-2+H2O +3.00000000E+006 +1.97000000E+000 +2.84800000E+003 !\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING C5H10-1+OH<=>C5H91-3+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING C5H10-1+OH<=>C5H91-4+H2O +7.05000000E+009 +9.35000000E-001 +5.04700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-1+OH<=>C5H91-5+H2O +1.36600000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-2+CH3<=>C5H91-3+CH4 +7.89000000E+001 +3.24000000E+000 +7.03000000E+003 !\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING C5H10-2+CH3<=>C5H92-2+CH4 +8.15000000E+005 +1.87000000E+000 +1.37900000E+004 !\Author: SD !\Ref: WANG, KUN, ET AL. "FUNDAMENTALLY-BASED KINETIC MODEL FOR PROPENE PYROLYSIS." COMBUSTION AND FLAME 162.12(2015) !\Comment: WARNING C5H10-2+CH3<=>C5H92-3+CH4 +8.15000000E+005 +1.87000000E+000 +1.37900000E+004 !\Author: SD !\Ref: WANG, KUN, ET AL. "FUNDAMENTALLY-BASED KINETIC MODEL FOR PROPENE PYROLYSIS." COMBUSTION AND FLAME 162.12(2015) !\Comment: WARNING C5H10-2+CH3<=>C5H92-4+CH4 +2.40000000E+002 +3.09000000E+000 +5.73000000E+003 !\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING C5H10-2+CH3<=>C5H92-5+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING C5H10-2+CH3O<=>C5H91-3+CH3OH +2.17000000E+011 +0.00000000E+000 +4.85800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-2+CH3O<=>C5H92-4+CH3OH +1.45000000E+011 +0.00000000E+000 +2.97100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-2+CH3O<=>C5H92-5+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING !DONG 1109!C5H10-2+CH3O2<=>C5H91-3+CH3O2H +1.72000000E-001 +4.00000000E+000 +1.41030000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING !DONG 1109!C5H10-2+CH3O2<=>C5H92-4+CH3O2H +3.91000000E-001 +3.97000000E+000 +1.37020000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING !DONG 1109!C5H10-2+CH3O2<=>C5H92-5+CH3O2H +2.04000000E+001 +3.59000000E+000 +1.91600000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C5H10-2+CH3O2<=>C5H91-3+CH3O2H +3.44000000E-001 +4.00000000E+000 +1.41030000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C5H10-2+CH3O2<=>C5H92-4+CH3O2H +7.82000000E-001 +3.97000000E+000 +1.37020000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C5H10-2+CH3O2<=>C5H92-5+CH3O2H +1.04000000E+001 +3.59000000E+000 +1.76000000E+004 !\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING C5H10-2+H<=>C5H91-3+H2 +1.05900000E+004 +2.98000000E+000 +3.37790000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C5H10-2+H<=>C5H92-2+H2 +4.81400000E+005 +2.43600000E+000 +1.02493000E+004 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C5H10-2+H<=>C5H92-3+H2 +7.34900000E+005 +2.38700000E+000 +1.01723000E+004 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C5H10-2+H<=>C5H92-4+H2 +5.46500000E+005 +2.47000000E+000 +2.74141000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C5H10-2+H<=>C5H92-5+H2 +2.52000000E+005 +2.62500000E+000 +7.01059000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C5H10-2+HO2<=>C5H92-2+H2O2 +1.56000000E+004 +2.82000000E+000 +2.44279000E+004 !\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING C5H10-2+HO2<=>C5H92-3+H2O2 +1.56000000E+004 +2.82000000E+000 +2.44279000E+004 !\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING C5H10-2+HO2<=>C5H91-3+H2O2 +3.44000000E-001 +4.00000000E+000 +1.21030000E+004 !*2.0, BY ANALOGY FROM 2-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: !DONG 0213!C5H10-2+HO2<=>C5H92-4+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !BY ANALOGY FROM 1-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H10-2+HO2<=>C5H92-4+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !*2.0, BY ANALOGY FROM 1-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: !DONG 0213!C5H10-2+HO2<=>C5H92-5+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !*0.5, ANALOGY WITH NC5H12+HO2<=>C5H11-1+H2O2\AUTHOR: SD !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\COMMENT: C5H10-2+HO2<=>C5H92-5+H2O2 1.04E+01 3.59 1.56E+04! \AUTHOR: SD !\REF:60% of new rate C5H10-2+O<=>C5H91-3+OH +9.68000000E-003 +4.54000000E+000 -2.46980000E+003 !by analogy from C3H6\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C5H10-2+O<=>C5H92-2+OH +6.03000000E+010 +7.00000000E-001 +7.63200000E+003 !\AUTHOR: SD !\REF: ANALOGY WITH C2H4+O C5H10-2+O<=>C5H92-3+OH +6.03000000E+010 +7.00000000E-001 +7.63200000E+003 !\AUTHOR: SD !\REF: ANALOGY WITH C2H4+O C5H10-2+O<=>C5H92-4+OH +6.47000000E-003 +4.54000000E+000 -4.66980000E+003 !A/1.5, Ea-2.2kCAL FOR SECONDARY ALLYL\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C5H10-2+O<=>C5H92-5+OH +5.65000000E+013 +0.00000000E+000 +7.85000000E+003 !*0.5, ANALOGY FROM NC5H12+O\AUTHOR: SD !\REF: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\COMMENT: C5H10-2+O2<=>C5H91-3+HO2 +3.87000000E+001 +3.52000000E+000 +3.62000000E+004 !\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C5H10-2+O2<=>C5H92-2+HO2 +1.00000000E+013 +0.00000000E+000 +5.87700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-2+O2<=>C5H92-3+HO2 +1.00000000E+013 +0.00000000E+000 +5.87700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-2+O2<=>C5H92-4+HO2 +6.06000000E+001 +3.45000000E+000 +3.46000000E+004 !\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C5H10-2+O2<=>C5H92-5+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-2+OH<=>C5H91-3+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-2+OH<=>C5H92-2+H2O +3.00000000E+006 +1.97000000E+000 +2.84800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-2+OH<=>C5H92-3+H2O +3.00000000E+006 +1.97000000E+000 +2.84800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-2+OH<=>C5H92-4+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10-2+OH<=>C5H92-5+H2O +1.36600000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: ALLYLIC_RADICALREACTIONS\ !___________________________________________________________________________________________________________ C5H91-3+CH3(+M)<=>C6H12-3(+M) +5.00000000E+013 -3.20000000E-001 -2.62300000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.95500000E+060 -1.28100000E+001 +6.25000000E+003 / TROE / +1.04000000E-001 +1.60600000E+003 +6.00000000E+004 +6.11800000E+003 / AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C5H91-3+CH3(+M)<=>I3C6D1(+M) +1.00000000E+014 -3.20000000E-001 -2.62300000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +3.91000000E+060 -1.28100000E+001 +6.25000000E+003 / TROE / +1.04000000E-001 +1.60600000E+003 +6.00000000E+004 +6.11800000E+003 / AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C5H92-4+CH3(+M)<=>IC6D3(+M) +2.00000000E+014 -3.20000000E-001 -2.62300000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +7.82000000E+060 -1.28100000E+001 +6.25000000E+003 / TROE / +1.04000000E-001 +3.21200000E+003 +6.00000000E+004 +6.11800000E+003 / AR / +0.7000 / CO / +1.5000 / H2 / +2.0000 / CH4 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ C5H10-1+O<=>PC4H8CHO-1+H 1.17E-03 4.940 -2422.8 !DONG 0224, PC4H8CHO-1 UPDATED\Author:SD!\Ref: Bedjanian, Morin, J. Phys. Chem. A 2017, 121, 1553-1562 !\Comment: WARNING C5H10-1+O<=>NC3H7COCH2+H +1.17000000E-003 +4.94000000E+000 -2.42280000E+003 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C5H10-1+O<=>CH2CHO+NC3H7 +9.24000000E+008 +1.20000000E+000 -2.38300000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C5H10-1+O<=>PC4H9+HCO +6.23000000E+009 +7.90000000E-001 -1.47000000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C5H10-1+O<=>C4H8-1+CH2O +1.46000000E+005 +2.36500000E+000 -8.32100000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C5H10-2+O<=>CH3CH2CHCOCH3+H +1.17000000E-003 +4.94000000E+000 -2.42280000E+003 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C5H10-2+O<=>CH3CHCOC2H5+H +1.17000000E-003 +4.94000000E+000 -2.42280000E+003 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C5H10-2+O<=>C3H6CHO-1+CH3 9.24E+08 1.200 -238.3 !\Author:SD!\Ref: Bedjanian, Morin, J. Phys. Chem. A 2017, 121, 1553-1562 !\Comment: WARNING C5H10-2+O<=>CH3CHCHO+C2H5 +9.24000000E+008 +1.20000000E+000 -2.38300000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C5H10-2+O<=>NC3H7+CH3CO +6.23000000E+009 +7.90000000E-001 -1.47000000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C5H10-2+O<=>C3H6+CH3CHO +1.46000000E+005 +2.36500000E+000 -8.32100000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C5H10-2+O<=>C2H5+C2H5CO +6.23000000E+009 +7.90000000E-001 -1.47000000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C5H10-2+O<=>C2H4+C2H5CHO +1.46000000E+005 +2.36500000E+000 -8.32100000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ C5H10-1+OH<=>C5H10OH12 +5.58000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +1.65000000E+039 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +5.58000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +2.55000000E+063 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +2.57000000E+026 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +2.90000000E+072 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +2.33000000E+023 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +2.30000000E+026 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +4.47000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +1.24000000E+025 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +6.87000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +5.58000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +1.48000000E+021 -2.39000000E+000 +5.54300000E+003 / C5H10-1+OH<=>C5H10OH21 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +5.50000000E+038 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +1.86000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +8.50000000E+062 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +8.55000000E+025 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +9.65000000E+071 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +7.75000000E+022 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +7.65000000E+025 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +1.49000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +4.12000000E+024 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +2.29000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +4.92000000E+020 -2.39000000E+000 +5.54300000E+003 / C5H10-2+OH<=>C5H10OH23 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +5.50000000E+038 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +1.86000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +8.50000000E+062 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +8.55000000E+025 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +9.65000000E+071 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +7.75000000E+022 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +7.65000000E+025 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +1.49000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +4.12000000E+024 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +2.29000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +4.92000000E+020 -2.39000000E+000 +5.54300000E+003 / C5H10-2+OH<=>C5H10OH32 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +5.50000000E+038 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +1.86000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +8.50000000E+062 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +8.55000000E+025 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +9.65000000E+071 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +7.75000000E+022 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +7.65000000E+025 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +1.49000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +4.12000000E+024 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +2.29000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +4.92000000E+020 -2.39000000E+000 +5.54300000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: 1,3-PENTADIENE+H<=>WELLS !___________________________________________________________________________________________________________ C5H92-4<=>C5H81-3+H +2.77053100E+023 -2.43958449E+000 +5.39457045E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.09460972E+067 -1.66286436E+001 +6.61934334E+004 / PLOG / +1.00000000E-001 +2.15686380E+065 -1.56201849E+001 +6.85896064E+004 / PLOG / +1.00000000E+000 +4.21936754E+056 -1.26473481E+001 +6.72519920E+004 / PLOG / +1.00000000E+001 +2.04084159E+040 -7.56210900E+000 +6.12364986E+004 / PLOG / +1.00000000E+002 +2.77053100E+023 -2.43958449E+000 +5.39457045E+004 / C5H92-5<=>C5H81-3+H +1.99496840E+017 -1.16189802E+000 +3.82877291E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +3.56070799E+016 -1.75472860E+000 +3.36569686E+004 / PLOG / +1.00000000E+000 +1.39770375E+029 -5.23321016E+000 +4.01650056E+004 / PLOG / +1.00000000E+001 +1.14578834E+030 -5.12686718E+000 +4.31331274E+004 / PLOG / +1.00000000E+002 +1.99496840E+017 -1.16189802E+000 +3.82877291E+004 / C5H81-3+H=C5H91-1 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 3.91E+08 0.00 4860.0/ ! fit btw. 300 and 500 K with MAE of 17.7%, 29.2% PLOG/1.000E-01 5.10E-10 6.16 158.4/ ! fit btw. 300 and 600 K with MAE of 3.7%, 6.6% PLOG/1.000E+00 5.56E-04 4.56 3239.0/ ! fit btw. 300 and 800 K with MAE of 6.1%, 10.9% PLOG/1.000E+01 3.44E+26 -4.50 17390.0/ PLOG/1.000E+01 6.86E-09 6.20 3177.0/ ! fit btw. 300 and 1000 K with MAE of 0.2%, 0.4% PLOG/1.000E+02 2.14E+22 -2.73 20870.0/ PLOG/1.000E+02 7.76E-04 4.34 5139.0/ ! fit btw. 300 and 1400 K with MAE of 4.1%, 7.5% C5H91-4<=>C5H81-3+H +2.28419787E+020 -2.21376206E+000 +3.94372469E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.21296720E+060 -1.53083205E+001 +5.04970509E+004 / PLOG / +1.00000000E-001 +5.20168111E+061 -1.52053706E+001 +5.42964392E+004 / PLOG / +1.00000000E+000 +2.84492457E+049 -1.11998148E+001 +5.10556578E+004 / PLOG / +1.00000000E+001 +4.05349113E+031 -5.68568965E+000 +4.40375054E+004 / PLOG / +1.00000000E+002 +2.28419787E+020 -2.21376206E+000 +3.94372469E+004 / C5H91-3<=>C5H81-3+H +4.73701565E+025 -3.52545692E+000 +5.32702082E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.59613078E+072 -1.86176077E+001 +6.70569469E+004 / PLOG / +1.00000000E-001 +3.33991068E+067 -1.66277889E+001 +6.80213855E+004 / PLOG / +1.00000000E+000 +1.31455840E+055 -1.25932275E+001 +6.48530749E+004 / PLOG / +1.00000000E+001 +2.64364111E+039 -7.71771892E+000 +5.90346432E+004 / PLOG / +1.00000000E+002 +4.73701565E+025 -3.52545692E+000 +5.32702082E+004 / C5H81-3+H=C5H91-5 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 4.12E+26 -5.73 8029.0/ ! fit btw. 300 and 800 K with MAE of 5.3%, 8.6% PLOG/1.000E-01 2.03E+153 -43.80 66800.0/ PLOG/1.000E-01 1.25E+26 -5.25 9282.0/ ! fit btw. 300 and 900 K with MAE of 3.3%, 6.3% PLOG/1.000E+00 1.96E+30 -6.23 13240.0/ PLOG/1.000E+00 7.20E+153 -41.47 93950.0/ ! fit btw. 300 and 1000 K with MAE of 21.5%, 60.6% PLOG/1.000E+01 1.50E+22 -3.28 15200.0/ PLOG/1.000E+01 9.63E+01 -2.68 -11000.0/ ! fit btw. 300 and 1100 K with MAE of 44.0%, 250.6% PLOG/1.000E+02 1.34E+48 -10.64 33680.0/ PLOG/1.000E+02 7.64E+04 1.59 9885.0/ ! fit btw. 300 and 1400 K with MAE of 7.4%, 14.4% C5H81-3+H=C5H92-2 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 4.10E+30 -6.69 8289.0/ ! fit btw. 300 and 800 K with MAE of 2.0%, 4.0% PLOG/1.000E-01 2.59E+61 -15.84 22250.0/ PLOG/1.000E-01 3.90E+25 -4.73 8478.0/ ! fit btw. 300 and 900 K with MAE of 0.1%, 0.2% PLOG/1.000E+00 2.61E+31 -5.92 14320.0/ PLOG/1.000E+00 1.98E+07 -0.39 -593.4/ ! fit btw. 300 and 1100 K with MAE of 6.9%, 17.1% PLOG/1.000E+01 1.69E+16 -0.99 11650.0/ PLOG/1.000E+01 1.03E-19 -2.55 -42730.0/ ! fit btw. 300 and 1300 K with MAE of 18.3%, 55.3% PLOG/1.000E+02 2.29E+45 -9.32 32140.0/ PLOG/1.000E+02 6.57E+03 2.35 6502.0/ ! fit btw. 300 and 1600 K with MAE of 8.1%, 19.4% !DONG 1109!C5H81-3+H=CH2CYC3H4CH3 +1.00E+00 +1.00E+00 +1.00E+00 !DONG 1109! PLOG/1.000E-02 5.27E+07 0.00 0.0/ ! fit btw. 300 and 300 K with MAE of 0.0%, 0.0% !DONG 1109! PLOG/1.000E-01 4.74E+07 0.00 0.0/ ! fit btw. 300 and 300 K with MAE of 0.0%, 0.0% !DONG 1109! PLOG/1.000E+00 1.90E+12 0.00 6301.0/ ! fit btw. 300 and 400 K with MAE of 0.0%, 0.0% !DONG 1109! PLOG/1.000E+01 1.53E+11 0.00 5031.0/ ! fit btw. 300 and 400 K with MAE of 0.0%, 0.0% !DONG 1109! PLOG/1.000E+02 1.02E-46 18.83 -9485.0/ ! fit btw. 300 and 600 K with MAE of 10.9%, 20.2% C5H81-3+H=CH2CYC3H4CH3 +1.53000000E+011 +0.00000000E+000 +5.03100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: 10 ATM RATE CONSTANT C5H81-3+H=CC5H9-A +1.00E+00 +1.00E+00 +1.00E+00 PLOG / 1.000E-002 5.11E+12 0.00 3856.0/ ! fit btw. 300 and 500 K with MAE of 5.7%, 8.8% PLOG / 1.000E-001 2.41E-01 4.42 488.1/ ! fit btw. 300 and 600 K with MAE of 1.6%, 2.8% PLOG / 1.000E+000 6.30E+03 2.96 1542.0/ ! fit btw. 300 and 700 K with MAE of 1.2%, 2.2% PLOG / 1.000E+001 3.71E+12 0.25 5475.0/ PLOG / 1.000E+001 3.30E+01 3.47 981.2/ ! fit btw. 300 and 900 K with MAE of 0.0%, 0.1% PLOG / 1.000E+002 6.33E+35 -6.47 20480.0/ PLOG / 1.000E+002 1.36E+11 0.44 4820.0/ ! fit btw. 300 and 1400 K with MAE of 2.8%, 5.6% C5H81-3+H=CYC5H9 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 1.30E+93 -26.36 31920.0/ PLOG/1.000E-02 7.80E+153 -48.71 36750.0/ ! fit btw. 300 and 1100 K with MAE of 41.2%, 95.8% PLOG/1.000E-01 9.75E+77 -21.12 31610.0/ PLOG/1.000E-01 1.27E+50 -13.32 16070.0/ ! fit btw. 300 and 1200 K with MAE of 2.6%, 6.8% PLOG/1.000E+00 1.38E+43 -10.16 20900.0/ PLOG/1.000E+00 3.95E+128 -41.95 27630.0/ ! fit btw. 300 and 1400 K with MAE of 23.8%, 109.0% PLOG/1.000E+01 2.51E+41 -9.17 27100.0/ PLOG/1.000E+01 5.16E+22 -10.41 -13250.0/ ! fit btw. 400 and 1600 K with MAE of 24.8%, 107.7% PLOG/1.000E+02 2.35E+47 -11.21 33690.0/ PLOG/1.000E+02 3.78E+63 -15.07 50080.0/ ! fit btw. 500 and 1800 K with MAE of 3.8%, 14.9% !___________________________________________________________________________________________________________ !\REACTIONCLASS: C5H92-4<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ C5H91-3<=>C5H92-4 +1.24629387E+021 -2.68105332E+000 +3.89004180E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.49117795E+070 -1.81872727E+001 +5.54505150E+004 / PLOG / +1.00000000E-001 +1.49152045E+062 -1.54569476E+001 +5.42263685E+004 / PLOG / +1.00000000E+000 +3.51164332E+050 -1.17231418E+001 +5.08003850E+004 / PLOG / +1.00000000E+001 +1.01421261E+037 -7.50943543E+000 +4.57985686E+004 / PLOG / +1.00000000E+002 +1.24629387E+021 -2.68105332E+000 +3.89004180E+004 / C5H92-4<=>C5H92-5 +8.82697342E+025 -3.54847643E+000 +5.50335900E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +8.53975143E+038 -8.28011203E+000 +5.21680793E+004 / PLOG / +1.00000000E+000 +4.28316429E+048 -1.08248062E+001 +6.06364143E+004 / PLOG / +1.00000000E+001 +1.13347148E+042 -8.51879420E+000 +6.11456589E+004 / PLOG / +1.00000000E+002 +8.82697342E+025 -3.54847643E+000 +5.50335900E+004 / C5H92-2<=>C5H92-4 +9.87411665E+025 -4.06236105E+000 +4.10688062E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +1.58420848E+046 -1.10528517E+001 +3.64274988E+004 / PLOG / +1.00000000E+000 +7.55585133E+057 -1.40780012E+001 +4.75239017E+004 / PLOG / +1.00000000E+001 +1.24679911E+052 -1.19256989E+001 +5.07626155E+004 / PLOG / +1.00000000E+002 +9.87411665E+025 -4.06236105E+000 +4.10688062E+004 / C5H92-3<=>C5H92-4 +5.23533002E+043 -9.33463366E+000 +5.42291203E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.95238353E-079 +2.34104534E+001 -3.66365914E+004 / PLOG / +1.00000000E-001 +4.36232422E+094 -2.60585122E+001 +6.81960139E+004 / PLOG / +1.00000000E+000 +4.44379799E+079 -2.09513829E+001 +6.42188108E+004 / PLOG / +1.00000000E+001 +5.87600907E+063 -1.56456238E+001 +6.10742617E+004 / PLOG / +1.00000000E+002 +5.23533002E+043 -9.33463366E+000 +5.42291203E+004 / C5H92-4<=>CH3CYC3H3CH3-3 +4.52561046E+037 -7.55604573E+000 +5.93468625E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E+001 +8.67042310E+042 -9.51295237E+000 +5.93772355E+004 / PLOG / +1.00000000E+002 +4.52561046E+037 -7.55604573E+000 +5.93468625E+004 / C5H92-4<=>C5H82-3+H +8.78905346E+035 -6.20170984E+000 +7.33389571E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.04322488E+061 -1.58146763E+001 +7.47096051E+004 / PLOG / +1.00000000E-001 +5.90259537E+069 -1.76054172E+001 +8.08589187E+004 / PLOG / +1.00000000E+000 +8.36201737E+068 -1.67105889E+001 +8.40663738E+004 / PLOG / +1.00000000E+001 +2.60727536E+056 -1.25329100E+001 +8.13194603E+004 / PLOG / +1.00000000E+002 +8.78905346E+035 -6.20170984E+000 +7.33389571E+004 / C5H82-3+H<=>C4H612+CH3 +1.04616878E+023 -2.42241542E+000 +2.08926867E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.90578920E+013 -6.45457167E-002 +5.12565059E+003 / PLOG / +1.00000000E-001 +6.59579800E+019 -1.92034174E+000 +9.62002386E+003 / PLOG / +1.00000000E+000 +3.11375645E+028 -4.34082675E+000 +1.64006037E+004 / PLOG / +1.00000000E+001 +1.00193454E+032 -5.19747122E+000 +2.17061793E+004 / PLOG / +1.00000000E+002 +1.04616878E+023 -2.42241542E+000 +2.08926867E+004 / C5H82-3+H<=>C2H3+C3H6 +8.67076493E+030 -4.99462082E+000 +3.90544952E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.00479067E+009 +3.60746877E-001 +7.81658911E+003 / PLOG / +1.00000000E-001 +2.02914986E+015 -1.26096728E+000 +1.16910705E+004 / PLOG / +1.00000000E+000 +1.01099895E+029 -5.10072238E+000 +2.20882629E+004 / PLOG / +1.00000000E+001 +5.53186390E+039 -7.92400305E+000 +3.43657030E+004 / PLOG / +1.00000000E+002 +8.67076493E+030 -4.99462082E+000 +3.90544952E+004 / C5H82-3+H<=>C2H4+C3H5-A +1.21369396E+027 -4.07792333E+000 +3.27196852E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.57667411E+005 +1.57116555E+000 +4.70347475E+003 / PLOG / +1.00000000E-001 +1.02441567E+010 +2.00568544E-001 +7.92280247E+003 / PLOG / +1.00000000E+000 +4.38128158E+021 -3.06740202E+000 +1.65885885E+004 / PLOG / +1.00000000E+001 +1.30375350E+031 -5.57993353E+000 +2.68637118E+004 / PLOG / +1.00000000E+002 +1.21369396E+027 -4.07792333E+000 +3.27196852E+004 / C5H82-3+H<=>C2H4+C3H5-S +2.00879431E+021 -1.72463929E+000 +3.02938481E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.82500326E+006 +1.85360585E+000 +8.45176995E+003 / PLOG / +1.00000000E-001 +7.91745475E+009 +9.97802887E-001 +1.04645102E+004 / PLOG / +1.00000000E+000 +9.69680142E+019 -1.84916398E+000 +1.77412508E+004 / PLOG / +1.00000000E+001 +4.29079109E+030 -4.72362386E+000 +2.82063494E+004 / PLOG / +1.00000000E+002 +2.00879431E+021 -1.72463929E+000 +3.02938481E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: C5H92-4<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ C5H91-3<=>C5H92-5 +3.81990640E+016 -1.51689945E+000 +3.27142961E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +5.14853074E+034 -7.48964398E+000 +3.70704056E+004 / PLOG / +1.00000000E+000 +2.61187535E+033 -6.81561175E+000 +3.84780116E+004 / PLOG / +1.00000000E+001 +1.13207016E+027 -4.72275267E+000 +3.70171507E+004 / PLOG / +1.00000000E+002 +3.81990640E+016 -1.51689945E+000 +3.27142961E+004 / C5H92-2<=>C5H92-5 +2.10714581E+018 -2.04929536E+000 +2.09598518E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +1.50267807E+035 -8.09902011E+000 +2.19626248E+004 / PLOG / +1.00000000E+000 +3.19184638E+034 -7.38162492E+000 +2.47813193E+004 / PLOG / +1.00000000E+001 +8.75206960E+027 -5.07035413E+000 +2.43025449E+004 / PLOG / +1.00000000E+002 +2.10714581E+018 -2.04929536E+000 +2.09598518E+004 / C5H92-5<=>C2H4+C3H5-S +4.28641027E+025 -3.50219655E+000 +4.51856616E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +9.07373099E+032 -7.05491519E+000 +4.20837351E+004 / PLOG / +1.00000000E+000 +2.37284614E+039 -8.32647000E+000 +4.69166073E+004 / PLOG / +1.00000000E+001 +4.06034781E+039 -7.88550087E+000 +5.02249557E+004 / PLOG / +1.00000000E+002 +4.28641027E+025 -3.50219655E+000 +4.51856616E+004 / C5H92-3<=>C5H92-5 +2.49499316E+034 -6.68655056E+000 +4.72149825E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +2.49422187E-030 +1.10839969E+001 +1.09800145E+004 / PLOG / +1.00000000E+000 +9.58777546E+036 -8.43028164E+000 +4.20199599E+004 / PLOG / +1.00000000E+001 +6.09768843E+047 -1.10413943E+001 +5.08341332E+004 / PLOG / +1.00000000E+002 +2.49499316E+034 -6.68655056E+000 +4.72149825E+004 / C5H92-5=C4H6+CH3 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 2.50E+19 -2.52 28010.0/ ! fit btw. 300 and 800 K with MAE of 2.8%, 4.8% PLOG/1.000E-01 5.75E+51 -12.28 42680.0/ PLOG/1.000E-01 1.27E+11 0.27 27060.0/ ! fit btw. 300 and 900 K with MAE of 0.1%, 0.2% PLOG/1.000E+00 1.95E+45 -9.69 45280.0/ PLOG/1.000E+00 8.84E+16 -1.77 29440.0/ ! fit btw. 300 and 1200 K with MAE of 0.9%, 1.7% PLOG/1.000E+01 5.88E+50 -10.98 53190.0/ PLOG/1.000E+01 2.63E+05 1.95 27650.0/ ! fit btw. 300 and 1400 K with MAE of 6.1%, 14.7% PLOG/1.000E+02 6.56E+52 -11.28 60740.0/ PLOG/1.000E+02 2.61E+00 3.41 27170.0/ ! fit btw. 300 and 1800 K with MAE of 10.8%, 30.8% C5H92-5=C3H4-P+C2H5 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 2.46E+31 -7.13 42530.0/ ! fit btw. 300 and 800 K with MAE of 3.5%, 7.4% PLOG/1.000E-01 8.17E+45 -10.94 47950.0/ PLOG/1.000E-01 1.01E+32 -8.97 35720.0/ ! fit btw. 300 and 900 K with MAE of 0.9%, 1.8% PLOG/1.000E+00 4.25E+37 -7.61 48450.0/ PLOG/1.000E+00 3.38E+22 -6.79 30330.0/ ! fit btw. 300 and 1200 K with MAE of 15.4%, 48.7% PLOG/1.000E+01 2.23E+27 -4.12 47700.0/ PLOG/1.000E+01 4.79E+07 -1.30 29690.0/ ! fit btw. 300 and 1400 K with MAE of 21.0%, 74.1% PLOG/1.000E+02 2.26E+90 -22.34 87220.0/ PLOG/1.000E+02 2.34E+09 1.19 41710.0/ ! fit btw. 300 and 1800 K with MAE of 13.6%, 50.6% C5H92-5<=>CYC4H6-2-CH3 +2.20037935E+027 -4.87803903E+000 +4.45389923E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +2.93965098E+045 -1.17529208E+001 +4.49531881E+004 / PLOG / +1.00000000E+000 +2.66264386E+049 -1.22492435E+001 +4.95219209E+004 / PLOG / +1.00000000E+001 +5.25620928E+044 -1.03096480E+001 +5.08846636E+004 / PLOG / +1.00000000E+002 +2.20037935E+027 -4.87803903E+000 +4.45389923E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: C5H91-4<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ C5H91-3<=>C5H91-4 +6.86962943E+028 -4.80709049E+000 +5.37146174E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.92563563E+074 -1.99296070E+001 +6.46679102E+004 / PLOG / +1.00000000E-001 +4.23521519E+079 -2.08927597E+001 +7.10150887E+004 / PLOG / +1.00000000E+000 +9.34895301E+067 -1.69415912E+001 +6.89355083E+004 / PLOG / +1.00000000E+001 +4.41785042E+046 -1.02856229E+001 +6.10432781E+004 / PLOG / +1.00000000E+002 +6.86962943E+028 -4.80709049E+000 +5.37146174E+004 / C5H91-4<=>C5H91-5 +1.12718677E+028 -5.02892624E+000 +4.15706028E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +4.09653615E+090 -2.50431313E+001 +5.72382650E+004 / PLOG / +1.00000000E+000 +4.56607816E+018 -2.79710836E+000 +2.93764431E+004 / PLOG / +1.00000000E+001 +8.41575989E+003 +1.88058195E+000 +2.57285576E+004 / PLOG / +1.00000000E+002 +1.12718677E+028 -5.02892624E+000 +4.15706028E+004 / C5H91-4=CH2CYC3H4CH3 1.826E+07 1.232 10872.942 PLOG/1.000E-02 3.18E+07 0.00 10140.0/ ! fit btw. 300 and 400 K with MAE of 0.0%, 0.0% PLOG/1.000E-01 2.25E+08 0.00 10290.0/ ! fit btw. 300 and 500 K with MAE of 13.3%, 21.4% PLOG/1.000E+00 6.65E+08 0.00 9877.0/ ! fit btw. 300 and 500 K with MAE of 8.1%, 12.7% PLOG/1.000E+01 1.42E+01 2.78 8058.0/ ! fit btw. 300 and 600 K with MAE of 2.6%, 4.5% PLOG/1.000E+02 6.58E+05 1.47 9709.0/ ! fit btw. 300 and 800 K with MAE of 4.5%, 7.5% CH2CYC3H4CH3=CC5H9-A 1.330E+11 0.557 6759.901 PLOG/1.000E-02 5.60E+08 0.00 4126.0/ ! fit btw. 300 and 400 K with MAE of 0.0%, 0.0% PLOG/1.000E-01 8.15E+09 0.00 4786.0/ ! fit btw. 300 and 500 K with MAE of 5.9%, 9.2% PLOG/1.000E+00 5.26E+10 0.00 5103.0/ ! fit btw. 300 and 500 K with MAE of 2.9%, 4.4% PLOG/1.000E+01 5.68E+08 0.91 4979.0/ ! fit btw. 300 and 600 K with MAE of 2.2%, 3.8% PLOG/1.000E+02 1.18E+11 0.37 6077.0/ ! fit btw. 300 and 800 K with MAE of 3.9%, 6.4% C5H91-4=CC5H9-A +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 1.56E+09 -0.15 9278.0/ ! fit btw. 300 and 700 K with MAE of 6.3%, 9.0% PLOG/1.000E-01 3.68E+12 -0.96 10910.0/ ! fit btw. 300 and 800 K with MAE of 6.4%, 10.5% PLOG/1.000E+00 8.78E+16 -2.14 12950.0/ PLOG/1.000E+00 3.04E+76 -18.83 57700.0/ ! fit btw. 300 and 1000 K with MAE of 0.6%, 1.6% PLOG/1.000E+01 7.64E+167 -43.79 140300.0/ PLOG/1.000E+01 1.99E+13 -0.78 12930.0/ ! fit btw. 300 and 1300 K with MAE of 2.1%, 8.6% PLOG/1.000E+02 1.22E+39 -9.37 20070.0/ PLOG/1.000E+02 7.22E+15 -1.32 16730.0/ ! fit btw. 300 and 1900 K with MAE of 6.7%, 25.9% C5H91-4=C3H5-A+C2H4 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 3.92E+55 -14.12 43440.0/ PLOG/1.000E-02 2.65E+152 -47.85 59870.0/ ! fit btw. 300 and 1100 K with MAE of 0.7%, 1.9% PLOG/1.000E-01 1.13E+71 -18.39 54610.0/ PLOG/1.000E-01 8.45E+33 -7.45 35970.0/ ! fit btw. 300 and 1200 K with MAE of 3.4%, 11.0% PLOG/1.000E+00 4.52E+52 -12.45 50100.0/ PLOG/1.000E+00 2.34E+32 -6.94 37790.0/ ! fit btw. 300 and 1300 K with MAE of 5.7%, 15.6% PLOG/1.000E+01 1.63E+41 -8.63 50460.0/ PLOG/1.000E+01 6.91E+17 -2.42 35760.0/ ! fit btw. 300 and 1500 K with MAE of 10.1%, 23.6% PLOG/1.000E+02 6.89E+34 -6.38 54110.0/ PLOG/1.000E+02 6.39E-01 3.22 32900.0/ ! fit btw. 300 and 1800 K with MAE of 8.9%, 23.7% C5H91-4=C4H6+CH3 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 5.80E+58 -14.55 46140.0/ PLOG/1.000E-02 2.75E+152 -47.35 61060.0/ ! fit btw. 300 and 1100 K with MAE of 0.9%, 1.9% PLOG/1.000E-01 1.05E+70 -17.52 54920.0/ PLOG/1.000E-01 1.72E+27 -4.98 33290.0/ ! fit btw. 300 and 1200 K with MAE of 3.1%, 9.0% PLOG/1.000E+00 2.20E+61 -14.56 54000.0/ PLOG/1.000E+00 6.90E+22 -3.44 32580.0/ ! fit btw. 300 and 1300 K with MAE of 3.9%, 11.2% PLOG/1.000E+01 6.81E+45 -9.68 48980.0/ PLOG/1.000E+01 9.83E+20 -2.78 33070.0/ ! fit btw. 300 and 1500 K with MAE of 6.6%, 13.7% PLOG/1.000E+02 4.69E+26 -3.87 41840.0/ PLOG/1.000E+02 5.99E+16 -1.68 32340.0/ ! fit btw. 300 and 1800 K with MAE of 6.6%, 22.5% C5H91-4<=>C2H3+C3H6 +7.42302529E+024 -3.29557835E+000 +4.44900626E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.64508392E+063 -1.60316372E+001 +5.37906232E+004 / PLOG / +1.00000000E-001 +1.22171917E+067 -1.66570525E+001 +5.89415496E+004 / PLOG / +1.00000000E+000 +4.30574186E+055 -1.28337456E+001 +5.63677544E+004 / PLOG / +1.00000000E+001 +1.36789941E+038 -7.37693794E+000 +4.98875091E+004 / PLOG / +1.00000000E+002 +7.42302529E+024 -3.29557835E+000 +4.44900626E+004 / C5H91-4<=>C5H8D14+H +1.19882914E+024 -3.07979384E+000 +4.43961154E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.61175091E+062 -1.58968073E+001 +5.35610832E+004 / PLOG / +1.00000000E-001 +2.25473818E+066 -1.64922934E+001 +5.87385589E+004 / PLOG / +1.00000000E+000 +6.56025877E+054 -1.26339462E+001 +5.62020589E+004 / PLOG / +1.00000000E+001 +7.02316016E+036 -7.02811157E+000 +4.95409428E+004 / PLOG / +1.00000000E+002 +1.19882914E+024 -3.07979384E+000 +4.43961154E+004 / C5H91-4<=>CYC4H6-3-CH3 +1.16450960E+025 -4.22884053E+000 +3.99545064E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.00024769E+064 -1.73026146E+001 +4.90073289E+004 / PLOG / +1.00000000E-001 +5.23771362E+067 -1.78191798E+001 +5.39192673E+004 / PLOG / +1.00000000E+000 +2.41727298E+054 -1.34143675E+001 +5.06490229E+004 / PLOG / +1.00000000E+001 +1.61642122E+036 -7.72494843E+000 +4.40278676E+004 / PLOG / +1.00000000E+002 +1.16450960E+025 -4.22884053E+000 +3.99545064E+004 / C5H91-1<=>C5H91-4 +1.37460583E+019 -2.32776659E+000 +1.73360667E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E+001 +8.53005196E+021 -3.39988284E+000 +1.70386768E+004 / PLOG / +1.00000000E+002 +1.37460583E+019 -2.32776659E+000 +1.73360667E+004 / C5H91-2<=>C5H91-4 +4.40953622E+030 -5.67573313E+000 +4.49008994E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.40209991E+051 -1.37143257E+001 +3.34974138E+004 / PLOG / +1.00000000E-001 +2.52828070E+067 -1.80960581E+001 +4.49789463E+004 / PLOG / +1.00000000E+000 +2.25993022E+054 -1.36834647E+001 +4.39931121E+004 / PLOG / +1.00000000E+001 +3.54881046E+037 -8.17456016E+000 +4.24671545E+004 / PLOG / +1.00000000E+002 +4.40953622E+030 -5.67573313E+000 +4.49008994E+004 / CYC4H6-3-CH3<=>C2H2+NC3H7 +5.87561682E+045 -9.20199243E+000 +6.97338684E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.57450993E+052 -1.36770376E+001 +5.16704753E+004 / PLOG / +1.00000000E-001 +4.44378605E+060 -1.52863083E+001 +5.83175412E+004 / PLOG / +1.00000000E+000 +1.02044723E+064 -1.55933116E+001 +6.50000913E+004 / PLOG / +1.00000000E+001 +5.38214542E+060 -1.40222401E+001 +6.99923639E+004 / PLOG / +1.00000000E+002 +5.87561682E+045 -9.20199243E+000 +6.97338684E+004 / CYC4H6-3-CH3<=>C2H3+C3H6 +2.84425076E+028 -4.04098957E+000 +5.30195479E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.74172456E+060 -1.53971618E+001 +4.96043002E+004 / PLOG / +1.00000000E-001 +1.61443675E+064 -1.58560051E+001 +5.52554141E+004 / PLOG / +1.00000000E+000 +2.81014858E+062 -1.47807719E+001 +5.96539955E+004 / PLOG / +1.00000000E+001 +4.82294003E+051 -1.11394541E+001 +6.00234547E+004 / PLOG / +1.00000000E+002 +2.84425076E+028 -4.04098957E+000 +5.30195479E+004 / CYC4H6-3-CH3<=>C2H4+C3H5-A +4.65195732E+017 -1.44398431E+000 +4.25619684E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.89402945E+064 -1.66052845E+001 +4.77726909E+004 / PLOG / +1.00000000E-001 +3.41892779E+062 -1.56730243E+001 +5.10245434E+004 / PLOG / +1.00000000E+000 +9.25983035E+051 -1.21318276E+001 +5.05575073E+004 / PLOG / +1.00000000E+001 +4.78437380E+035 -6.98860650E+000 +4.70721372E+004 / PLOG / +1.00000000E+002 +4.65195732E+017 -1.44398431E+000 +4.25619684E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: C5H91-3<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ C5H91-3<=>C5H91-5 +4.33082752E+036 -7.41856253E+000 +5.90543599E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +7.15842901E+037 -9.38382519E+000 +5.00121198E+004 / PLOG / +1.00000000E+000 +1.54059117E+043 -1.03927242E+001 +5.53254765E+004 / PLOG / +1.00000000E+001 +1.39453524E+045 -1.04035137E+001 +5.98015208E+004 / PLOG / +1.00000000E+002 +4.33082752E+036 -7.41856253E+000 +5.90543599E+004 / !DONG 1109!C5H91-3<=>C4H6+CH3 +1.66200000E+027 -3.80442204E+000 +4.74978973E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 1109!PLOG / +1.00000000E-002 +5.98900000E+069 -1.75086009E+001 +6.02034408E+004 / !DONG 1109!PLOG / +1.00000000E-001 +5.29000000E+064 -1.56256154E+001 +6.03772419E+004 / !DONG 1109!PLOG / +1.00000000E+000 +3.98800000E+055 -1.25952424E+001 +5.83744948E+004 / !DONG 1109!PLOG / +1.00000000E+001 +2.33600000E+043 -8.72898395E+000 +5.43044152E+004 / !DONG 1109!PLOG / +1.00000000E+002 +1.66200000E+027 -3.80442204E+000 +4.74978973E+004 / C5H91-3<=>C4H6+CH3 +3.32412168E+027 -3.80442204E+000 +4.74978973E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.19785116E+070 -1.75086009E+001 +6.02034408E+004 / PLOG / +1.00000000E-001 +1.05806977E+065 -1.56256154E+001 +6.03772419E+004 / PLOG / +1.00000000E+000 +7.97696504E+055 -1.25952424E+001 +5.83744948E+004 / PLOG / +1.00000000E+001 +4.67282037E+043 -8.72898395E+000 +5.43044152E+004 / PLOG / +1.00000000E+002 +3.32412168E+027 -3.80442204E+000 +4.74978973E+004 / C5H91-1<=>C5H91-3 +1.87760879E+029 -5.29783497E+000 +3.80381005E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E+001 +1.78272259E-016 +7.88654201E+000 +1.26574554E+004 / PLOG / +1.00000000E+002 +1.87760879E+029 -5.29783497E+000 +3.80381005E+004 / C5H91-2<=>C5H91-3 +1.02076939E+051 -1.17012453E+001 +5.65168309E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.73091658E-147 +4.48734274E+001 -5.77915746E+004 / PLOG / +1.00000000E-001 +4.53227593E+152 -4.37589702E+001 +9.19092202E+004 / PLOG / +1.00000000E+000 +5.74686840E+070 -1.89202604E+001 +5.38230620E+004 / PLOG / +1.00000000E+001 +4.77985621E+043 -1.02873849E+001 +4.50503844E+004 / PLOG / +1.00000000E+002 +1.02076939E+051 -1.17012453E+001 +5.65168309E+004 / C5H91-3<=>C5H92-2 +1.17766604E+037 -7.46083657E+000 +5.88699751E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +3.02466632E+057 -1.43812980E+001 +5.55631614E+004 / PLOG / +1.00000000E+000 +8.31691821E+060 -1.49499886E+001 +6.20012669E+004 / PLOG / +1.00000000E+001 +3.99972610E+053 -1.24565417E+001 +6.33619828E+004 / PLOG / +1.00000000E+002 +1.17766604E+037 -7.46083657E+000 +5.88699751E+004 / C5H91-3<=>C5H92-3 +1.66000000E+007 +1.73400000E+000 +5.74466370E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H91-3<=>CYC3H4C2H5-2 +3.50616367E+039 -8.09737262E+000 +6.31210631E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +3.34489053E+062 -1.62928504E+001 +6.52938137E+004 / PLOG / +1.00000000E+000 +2.94854495E+059 -1.48371075E+001 +6.68938728E+004 / PLOG / +1.00000000E+001 +2.22112185E+050 -1.16418234E+001 +6.57883196E+004 / PLOG / +1.00000000E+002 +3.50616367E+039 -8.09737262E+000 +6.31210631E+004 / C5H91-3<=>C5H81-2+H +5.14928925E+044 -9.15282285E+000 +7.61198704E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.88107608E+058 -1.54038556E+001 +7.19165469E+004 / PLOG / +1.00000000E-001 +2.89528344E+066 -1.71288123E+001 +7.67237869E+004 / PLOG / +1.00000000E+000 +5.61878046E+064 -1.59296520E+001 +7.95102240E+004 / PLOG / +1.00000000E+001 +3.52751971E+058 -1.36041294E+001 +8.01977372E+004 / PLOG / +1.00000000E+002 +5.14928925E+044 -9.15282285E+000 +7.61198704E+004 / C5H81-2+H<=>C4H612+CH3 +3.42226821E+030 -4.84285851E+000 +3.53508357E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.99020194E+000 +3.25832969E+000 +7.84545836E+003 / PLOG / +1.00000000E-001 +2.19037637E+003 +2.54459543E+000 +9.45935763E+003 / PLOG / +1.00000000E+000 +3.83917260E+012 -8.12886584E-002 +1.57698534E+004 / PLOG / +1.00000000E+001 +8.22731421E+026 -4.07251723E+000 +2.71736892E+004 / PLOG / +1.00000000E+002 +3.42226821E+030 -4.84285851E+000 +3.53508357E+004 / C5H81-2+H<=>C2H2+NC3H7 +2.21344695E+025 -3.09859816E+000 +3.25495009E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.44150170E-013 +7.45195326E+000 +2.66414227E+003 / PLOG / +1.00000000E-001 +1.17508399E-011 +7.01381704E+000 +3.66139558E+003 / PLOG / +1.00000000E+000 +1.17345363E-004 +5.02094212E+000 +8.35084598E+003 / PLOG / +1.00000000E+001 +1.80772383E+011 +7.36676984E-001 +1.93286401E+004 / PLOG / +1.00000000E+002 +2.21344695E+025 -3.09859816E+000 +3.25495009E+004 / C5H81-2+H<=>C2H3+C3H6 +1.84117480E+021 -2.05716979E+000 +2.86513084E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.58144048E-001 +3.61162104E+000 +2.60753461E+003 / PLOG / +1.00000000E-001 +3.02029179E+003 +2.49273427E+000 +5.21760417E+003 / PLOG / +1.00000000E+000 +3.09000940E+015 -8.97658989E-001 +1.38375614E+004 / PLOG / +1.00000000E+001 +1.89638746E+027 -4.09685718E+000 +2.49999950E+004 / PLOG / +1.00000000E+002 +1.84117480E+021 -2.05716979E+000 +2.86513084E+004 / C5H81-2+H<=>C2H4+C3H5-A +5.14088687E+034 -6.14513552E+000 +2.43949066E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.96753381E+018 -2.05507978E+000 +4.40769635E+003 / PLOG / +1.00000000E-001 +3.01824147E+021 -2.79433863E+000 +6.02470374E+003 / PLOG / +1.00000000E+000 +6.37891336E+029 -5.13697958E+000 +1.21118297E+004 / PLOG / +1.00000000E+001 +5.67374412E+036 -6.98030047E+000 +1.95883502E+004 / PLOG / +1.00000000E+002 +5.14088687E+034 -6.14513552E+000 +2.43949066E+004 / C5H81-2+H<=>C2H4+C3H5-S +5.78365114E+026 -3.49554481E+000 +2.61277794E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.38956116E+021 -2.42458143E+000 +1.14041219E+004 / PLOG / +1.00000000E-001 +1.56871899E+022 -2.65585079E+000 +1.19820633E+004 / PLOG / +1.00000000E+000 +2.06206859E+027 -4.09555968E+000 +1.57826458E+004 / PLOG / +1.00000000E+001 +3.30807969E+035 -6.29733790E+000 +2.41695557E+004 / PLOG / +1.00000000E+002 +5.78365114E+026 -3.49554481E+000 +2.61277794E+004 / C5H81-2+H<=>C2H5+C3H4-A +1.73279375E+024 -2.61288047E+000 +1.97241334E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.63386469E+013 +2.30270204E-001 +5.83850709E+003 / PLOG / +1.00000000E-001 +1.20226842E+015 -3.02099408E-001 +7.07251679E+003 / PLOG / +1.00000000E+000 +5.45396267E+021 -2.18524235E+000 +1.17675600E+004 / PLOG / +1.00000000E+001 +7.98545445E+028 -4.13854149E+000 +1.83390160E+004 / PLOG / +1.00000000E+002 +1.73279375E+024 -2.61288047E+000 +1.97241334E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: C5H92-2<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ C5H92-2<=>C3H4-P+C2H5 +4.20546789E+034 -6.08876203E+000 +4.33860882E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +3.73669430E+038 -8.64707928E+000 +3.81134138E+004 / PLOG / +1.00000000E+000 +2.08272734E+045 -1.00114938E+001 +4.36070167E+004 / PLOG / +1.00000000E+001 +4.94443124E+043 -9.05242119E+000 +4.57508456E+004 / PLOG / +1.00000000E+002 +4.20546789E+034 -6.08876203E+000 +4.33860882E+004 / C5H92-2=C4H6+CH3 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 3.19E+29 -5.91 26790.0/ ! fit btw. 300 and 800 K with MAE of 2.7%, 5.3% PLOG/1.000E-01 8.47E+61 -15.55 43060.0/ PLOG/1.000E-01 1.72E+17 -1.74 26090.0/ ! fit btw. 300 and 900 K with MAE of 0.1%, 0.2% ! PLOG/1.000E+00 -9.60E+20 -2.95 27730.0/ ! PLOG/1.000E+00 2.39E+10 0.63 25340.0/ ! fit btw. 300 and 1100 K with MAE of 18.1%, 51.6% PLOG/1.000E+00 9.60E+20 -2.25 3.773E+04/ PLOG/1.000E+00 2.39E+10 0.61 2.634E+04/ !DONG 0402, REFIT, 500 and 3000 K with MAE of 50.0% PLOG/1.000E+01 3.36E+50 -11.01 51920.0/ PLOG/1.000E+01 2.91E+00 3.30 25500.0/ ! fit btw. 300 and 1300 K with MAE of 8.0%, 15.0% PLOG/1.000E+02 5.82E+52 -11.44 60860.0/ PLOG/1.000E+02 7.88E-11 6.37 24220.0/ ! fit btw. 300 and 1600 K with MAE of 15.0%, 37.9% C5H92-2<=>C5H92-3 +5.37931283E+058 -1.37993714E+001 +6.71330803E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +3.68352664E+042 -1.12521126E+001 +4.26899336E+004 / PLOG / +1.00000000E+000 +5.41881425E+057 -1.49236800E+001 +5.42438676E+004 / PLOG / +1.00000000E+001 +3.85329344E+060 -1.49795304E+001 +6.21666892E+004 / PLOG / +1.00000000E+002 +5.37931283E+058 -1.37993714E+001 +6.71330803E+004 / CYC3H5CHCH3=C5H92-2 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E+02 2.23E-04 4.68 18130.0/ PLOG/1.000E+02 5.41E-11 6.17 13250.0/ ! fit btw. 300 and 1100 K with MAE of 1.5%, 2.6% C5H92-2<=>C5H8-2+H +7.89932241E+034 -6.43678073E+000 +4.70416857E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +3.60743746E+035 -8.19830911E+000 +3.98934252E+004 / PLOG / +1.00000000E+000 +4.55234477E+044 -1.02090858E+001 +4.61774490E+004 / PLOG / +1.00000000E+001 +2.62668747E+044 -9.59267914E+000 +4.92299939E+004 / PLOG / +1.00000000E+002 +7.89932241E+034 -6.43678073E+000 +4.70416857E+004 / C5H92-2<=>C5H81-2+H +1.03384867E+038 -7.25071552E+000 +5.17926610E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +1.08521503E+033 -7.52194001E+000 +4.20821380E+004 / PLOG / +1.00000000E+000 +2.14718429E+045 -1.04357274E+001 +4.92201785E+004 / PLOG / +1.00000000E+001 +1.78961222E+047 -1.03881670E+001 +5.34356289E+004 / PLOG / +1.00000000E+002 +1.03384867E+038 -7.25071552E+000 +5.17926610E+004 / C5H8-2+H<=>C4H612+CH3 +2.98783564E+024 -2.88926175E+000 +2.17554434E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.17853546E+016 -1.01621474E+000 +6.35365414E+003 / PLOG / +1.00000000E-001 +3.66247313E+023 -3.06215843E+000 +1.14104345E+004 / PLOG / +1.00000000E+000 +9.81960058E+031 -5.40159795E+000 +1.82526067E+004 / PLOG / +1.00000000E+001 +2.24384168E+034 -5.91961393E+000 +2.30569194E+004 / PLOG / +1.00000000E+002 +2.98783564E+024 -2.88926175E+000 +2.17554434E+004 / C5H8-2+H<=>C2H4+C3H5-S +7.33534311E+026 -3.73915899E+000 +2.78143067E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.47893681E+023 -3.24717271E+000 +1.33026596E+004 / PLOG / +1.00000000E-001 +3.39898094E+024 -3.56898803E+000 +1.41061808E+004 / PLOG / +1.00000000E+000 +3.49893694E+030 -5.25667321E+000 +1.86410726E+004 / PLOG / +1.00000000E+001 +5.37952683E+037 -7.14458246E+000 +2.68923928E+004 / PLOG / +1.00000000E+002 +7.33534311E+026 -3.73915899E+000 +2.78143067E+004 / C5H8-2+H<=>C3H4-P+C2H5 +8.94937459E+023 -2.71116004E+000 +2.04249926E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.53197972E+017 -1.27354758E+000 +1.05309309E+004 / PLOG / +1.00000000E-001 +3.71725167E+018 -1.44132414E+000 +1.09375123E+004 / PLOG / +1.00000000E+000 +1.30843951E+022 -2.44308920E+000 +1.34754512E+004 / PLOG / +1.00000000E+001 +1.53704573E+028 -4.10078632E+000 +1.89894657E+004 / PLOG / +1.00000000E+002 +8.94937459E+023 -2.71116004E+000 +2.04249926E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: C5H92-3<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ C5H92-3<=>C4H6-1+CH3 +8.01679703E+032 -5.58241467E+000 +4.45694446E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.61006457E+064 -1.62724386E+001 +5.08381347E+004 / PLOG / +1.00000000E-001 +3.26092624E+062 -1.52481570E+001 +5.23943464E+004 / PLOG / +1.00000000E+000 +7.04013133E+056 -1.31840943E+001 +5.23359897E+004 / PLOG / +1.00000000E+001 +2.10530118E+046 -9.75714973E+000 +4.95558954E+004 / PLOG / +1.00000000E+002 +8.01679703E+032 -5.58241467E+000 +4.45694446E+004 / C5H92-3<=>C4H612+CH3 +2.99021471E+031 -5.26100653E+000 +4.26640835E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.15309622E+064 -1.61286375E+001 +4.99223466E+004 / PLOG / +1.00000000E-001 +2.24828574E+061 -1.49341150E+001 +5.10828710E+004 / PLOG / +1.00000000E+000 +1.25134687E+055 -1.27235072E+001 +5.05924385E+004 / PLOG / +1.00000000E+001 +2.74108171E+044 -9.28210333E+000 +4.75686528E+004 / PLOG / +1.00000000E+002 +2.99021471E+031 -5.26100653E+000 +4.26640835E+004 / C5H92-3<=>C5H82-3+H +2.09446779E+035 -6.49234317E+000 +4.94957721E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.37497046E+063 -1.64500702E+001 +5.30086226E+004 / PLOG / +1.00000000E-001 +2.83774850E+063 -1.59088209E+001 +5.54969489E+004 / PLOG / +1.00000000E+000 +3.26196260E+059 -1.42859713E+001 +5.65632583E+004 / PLOG / +1.00000000E+001 +5.06443726E+049 -1.10033856E+001 +5.45681881E+004 / PLOG / +1.00000000E+002 +2.09446779E+035 -6.49234317E+000 +4.94957721E+004 / C5H92-3<=>C5H8-2+H +1.49527101E+034 -6.04852703E+000 +4.72801641E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.16471779E+064 -1.64389403E+001 +5.21428610E+004 / PLOG / +1.00000000E-001 +1.88955773E+063 -1.56691614E+001 +5.42179169E+004 / PLOG / +1.00000000E+000 +3.18345613E+058 -1.38301626E+001 +5.47679180E+004 / PLOG / +1.00000000E+001 +1.81230853E+048 -1.04483129E+001 +5.23745827E+004 / PLOG / +1.00000000E+002 +1.49527101E+034 -6.04852703E+000 +4.72801641E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: C5H91-5<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ C5H91-1<=>C5H91-5 +7.53340189E+021 -3.43280987E+000 +1.40127096E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E+001 +4.24598760E+029 -5.97319180E+000 +1.59584584E+004 / PLOG / +1.00000000E+002 +7.53340189E+021 -3.43280987E+000 +1.40127096E+004 / C5H91-2<=>C5H91-5 +1.10314038E+027 -4.88720181E+000 +2.64152048E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +3.41923559E+041 -1.03668078E+001 +2.56184544E+004 / PLOG / +1.00000000E+000 +1.91120036E+043 -1.04285960E+001 +2.90697588E+004 / PLOG / +1.00000000E+001 +1.49983751E+037 -8.19252941E+000 +2.90472982E+004 / PLOG / +1.00000000E+002 +1.10314038E+027 -4.88720181E+000 +2.64152048E+004 / C5H91-5<=>CYC5H9 +3.89570946E+024 -4.23757672E+000 +2.33625098E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +7.21478455E+052 -1.34496656E+001 +3.10066526E+004 / PLOG / +1.00000000E+000 +9.33331147E+044 -1.07492785E+001 +2.96832353E+004 / PLOG / +1.00000000E+001 +4.34495599E+035 -7.69994296E+000 +2.72704426E+004 / PLOG / +1.00000000E+002 +3.89570946E+024 -4.23757672E+000 +2.33625098E+004 / C5H91-5<=>C2H4+C3H5-A +5.84471112E+027 -4.35938015E+000 +3.00721367E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +2.63871242E+046 -1.09030189E+001 +3.23177845E+004 / PLOG / +1.00000000E+000 +4.54113375E+045 -1.02757702E+001 +3.43068904E+004 / PLOG / +1.00000000E+001 +1.06135578E+038 -7.64713598E+000 +3.31758902E+004 / PLOG / +1.00000000E+002 +5.84471112E+027 -4.35938015E+000 +3.00721367E+004 / C5H91-5<=>C5H8D14+H +3.94072243E+039 -8.02164489E+000 +4.93610644E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +5.80673903E+035 -8.17252072E+000 +4.31758648E+004 / PLOG / +1.00000000E+000 +2.67791685E+027 -5.40181142E+000 +3.82575804E+004 / PLOG / +1.00000000E+001 +6.33445181E+042 -9.47367333E+000 +4.75660024E+004 / PLOG / +1.00000000E+002 +3.94072243E+039 -8.02164489E+000 +4.93610644E+004 / CYC5H9<=>C5H8D14+H +1.45764142E+046 -9.22867737E+000 +7.58206436E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.89469902E+095 -2.61307033E+001 +8.37379338E+004 / PLOG / +1.00000000E-001 +8.94369271E+074 -1.93539180E+001 +7.64995798E+004 / PLOG / +1.00000000E+000 +3.04582530E+068 -1.68661363E+001 +7.63313031E+004 / PLOG / +1.00000000E+001 +1.23754026E+062 -1.43845353E+001 +7.81920851E+004 / PLOG / +1.00000000E+002 +1.45764142E+046 -9.22867737E+000 +7.58206436E+004 / CYC5H9<=>C4H6+CH3 +6.24768329E+048 -9.94348113E+000 +8.41814422E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.07771558E+096 -2.61164085E+001 +8.01739169E+004 / PLOG / +1.00000000E-001 +7.12900639E+085 -2.23755301E+001 +7.96743824E+004 / PLOG / +1.00000000E+000 +1.41743354E+079 -1.98627443E+001 +8.26811470E+004 / PLOG / +1.00000000E+001 +2.02032009E+065 -1.52534638E+001 +8.38232955E+004 / PLOG / +1.00000000E+002 +6.24768329E+048 -9.94348113E+000 +8.41814422E+004 / CYC5H9<=>C2H2+NC3H7 +3.91630435E+052 -1.11004301E+001 +8.53853581E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.19367652E+077 -2.10385029E+001 +8.23378867E+004 / PLOG / +1.00000000E-001 +2.57304019E+064 -1.65042574E+001 +7.65078020E+004 / PLOG / +1.00000000E+000 +6.67148337E+067 -1.67979248E+001 +8.00851619E+004 / PLOG / +1.00000000E+001 +7.82688030E+063 -1.49325807E+001 +8.36652755E+004 / PLOG / +1.00000000E+002 +3.91630435E+052 -1.11004301E+001 +8.53853581E+004 / CYC5H9<=>C2H3+C3H6 +1.23322008E+048 -9.73468460E+000 +8.71736383E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.94039920E+098 -2.69776660E+001 +8.50510601E+004 / PLOG / +1.00000000E-001 +2.09261575E+087 -2.29567516E+001 +8.38296194E+004 / PLOG / +1.00000000E+000 +8.22288252E+078 -1.98934644E+001 +8.54501513E+004 / PLOG / +1.00000000E+001 +1.68548038E+062 -1.44228421E+001 +8.47295605E+004 / PLOG / +1.00000000E+002 +1.23322008E+048 -9.73468460E+000 +8.71736383E+004 / !DONG 0323!CYC5H9=CH2CYC3H4CH3 +1.00E+00 +1.00E+00 +1.00E+00 !DONG 0323! PLOG/1.000E+00 1.71E+13 0.00 51720.0/ ! fit btw. 300 and 500 K with MAE of 27.5%, 47.4% !DONG 0323! PLOG/1.000E+01 7.63E-65 25.05 33620.0/ ! fit btw. 300 and 600 K with MAE of 6.4%, 10.3% !DONG 0323! PLOG/1.000E+02 5.61E-73 26.86 31260.0/ ! fit btw. 300 and 800 K with MAE of 13.8%, 20.5% C5H91-1=CYC5H9 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 3.57E+11 -0.96 9331.0/ ! fit btw. 300 and 600 K with MAE of 1.3%, 2.2% PLOG/1.000E-01 9.76E+20 -3.85 13410.0/ ! fit btw. 300 and 800 K with MAE of 6.8%, 11.4% PLOG/1.000E+00 3.34E+52 -13.30 28790.0/ PLOG/1.000E+00 5.89E+27 -6.36 15440.0/ ! fit btw. 300 and 1000 K with MAE of 1.0%, 1.8% PLOG/1.000E+01 5.91E+54 -13.69 33570.0/ PLOG/1.000E+01 1.17E+21 -4.25 14770.0/ ! fit btw. 300 and 1400 K with MAE of 3.2%, 7.6% PLOG/1.000E+02 1.45E+55 -13.50 38990.0/ PLOG/1.000E+02 2.70E+13 -1.85 13840.0/ ! fit btw. 300 and 1800 K with MAE of 7.2%, 21.9% C5H91-4=CYC5H9 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 4.45E+67 -18.85 43800.0/ PLOG/1.000E-02 1.79E+41 -16.90 4241.0/ ! fit btw. 400 and 1100 K with MAE of 3.9%, 11.9% PLOG/1.000E-01 1.11E+75 -20.52 51820.0/ PLOG/1.000E-01 2.21E+153 -47.04 67340.0/ ! fit btw. 400 and 1200 K with MAE of 5.5%, 17.2% PLOG/1.000E+00 9.70E+43 -10.97 40840.0/ PLOG/1.000E+00 8.29E+153 -40.27 156200.0/ ! fit btw. 300 and 1700 K with MAE of 27.1%, 78.8% PLOG/1.000E+01 4.39E-117 35.27 -32600.0/ PLOG/1.000E+01 2.47E+44 -10.44 48860.0/ ! fit btw. 300 and 1500 K with MAE of 16.8%, 44.4% PLOG/1.000E+02 3.59E+39 -14.74 8925.0/ PLOG/1.000E+02 8.73E+39 -8.73 54120.0/ ! fit btw. 400 and 1800 K with MAE of 12.9%, 44.9% CYC5H9=C3H5-A+C2H4 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 4.08E+74 -18.96 60360.0/ PLOG/1.000E-02 2.28E+60 -15.27 51380.0/ ! fit btw. 300 and 1100 K with MAE of 3.1%, 10.2% PLOG/1.000E-01 4.17E+70 -17.34 61930.0/ PLOG/1.000E-01 1.25E+54 -13.10 51300.0/ ! fit btw. 300 and 1200 K with MAE of 3.4%, 12.8% PLOG/1.000E+00 1.07E+67 -15.85 64530.0/ PLOG/1.000E+00 1.20E+43 -9.44 49960.0/ ! fit btw. 300 and 1400 K with MAE of 5.0%, 18.2% PLOG/1.000E+01 3.24E+60 -13.52 66410.0/ PLOG/1.000E+01 6.55E+29 -5.15 47710.0/ ! fit btw. 300 and 1600 K with MAE of 9.3%, 28.8% PLOG/1.000E+02 4.82E+39 -7.18 59960.0/ PLOG/1.000E+02 4.09E+25 -4.13 46790.0/ ! fit btw. 300 and 1800 K with MAE of 11.5%, 28.7% !___________________________________________________________________________________________________________ !\REACTIONCLASS: C5H91-2<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ C5H91-1<=>C5H91-2 +3.62576640E+023 -4.04094175E+000 +3.06753964E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E+001 +9.81909844E+035 -8.11036406E+000 +3.14626989E+004 / PLOG / +1.00000000E+002 +3.62576640E+023 -4.04094175E+000 +3.06753964E+004 / C5H91-2<=>C2H5+C3H4-A +2.37700145E+033 -5.74557924E+000 +4.14378295E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.62398403E+046 -1.12433442E+001 +3.91409563E+004 / PLOG / +1.00000000E-001 +2.53368666E+055 -1.32967072E+001 +4.51557421E+004 / PLOG / +1.00000000E+000 +2.77177534E+053 -1.22544387E+001 +4.70019055E+004 / PLOG / +1.00000000E+001 +3.09955291E+045 -9.55194690E+000 +4.56583099E+004 / PLOG / +1.00000000E+002 +2.37700145E+033 -5.74557924E+000 +4.14378295E+004 / C5H91-2<=>C5H81-2+H +1.78826858E+038 -7.38863239E+000 +5.09155447E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.70060422E+041 -1.03017881E+001 +4.30107125E+004 / PLOG / +1.00000000E-001 +2.20202658E+055 -1.38848127E+001 +5.04635792E+004 / PLOG / +1.00000000E+000 +1.28713233E+057 -1.38050400E+001 +5.42508604E+004 / PLOG / +1.00000000E+001 +1.53372319E+051 -1.15543061E+001 +5.46878085E+004 / PLOG / +1.00000000E+002 +1.78826858E+038 -7.38863239E+000 +5.09155447E+004 / C5H91-2<=>C5H8-1+H +1.37755125E+039 -7.51230513E+000 +5.16681556E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.22319768E+041 -1.01613665E+001 +4.32837380E+004 / PLOG / +1.00000000E-001 +4.08929126E+055 -1.38614523E+001 +5.07930845E+004 / PLOG / +1.00000000E+000 +5.22612749E+057 -1.38706936E+001 +5.47325136E+004 / PLOG / +1.00000000E+001 +1.12301182E+052 -1.16826467E+001 +5.53522609E+004 / PLOG / +1.00000000E+002 +1.37755125E+039 -7.51230513E+000 +5.16681556E+004 / C5H8-1+H<=>C5H81-2+H +2.16494605E+020 -1.54593388E+000 +2.15421792E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.98864963E+006 +2.11142091E+000 +7.56771765E+003 / PLOG / +1.00000000E-001 +5.00109490E+007 +1.82576056E+000 +8.22663575E+003 / PLOG / +1.00000000E+000 +2.96737108E+012 +4.70051060E-001 +1.14914724E+004 / PLOG / +1.00000000E+001 +5.94932024E+020 -1.84181544E+000 +1.81009183E+004 / PLOG / +1.00000000E+002 +2.16494605E+020 -1.54593388E+000 +2.15421792E+004 / C5H8-1+H<=>C5H81-3+H +3.08293422E+026 -3.62942841E+000 +2.48853168E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.88113461E+019 -2.00234041E+000 +9.86743332E+003 / PLOG / +1.00000000E-001 +2.70101850E+021 -2.61738256E+000 +1.12965527E+004 / PLOG / +1.00000000E+000 +7.23459320E+028 -4.70934248E+000 +1.67326629E+004 / PLOG / +1.00000000E+001 +3.53574602E+034 -6.19549523E+000 +2.34233249E+004 / PLOG / +1.00000000E+002 +3.08293422E+026 -3.62942841E+000 +2.48853168E+004 / C5H8-1+H<=>C5H8D14+H +1.16346769E+026 -3.35661563E+000 +2.51756168E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.15737414E+017 -1.37378041E+000 +1.02498318E+004 / PLOG / +1.00000000E-001 +4.25099132E+019 -1.91968114E+000 +1.15282336E+004 / PLOG / +1.00000000E+000 +2.82858233E+026 -3.84310729E+000 +1.64896335E+004 / PLOG / +1.00000000E+001 +2.68262061E+032 -5.42513841E+000 +2.30586719E+004 / PLOG / +1.00000000E+002 +1.16346769E+026 -3.35661563E+000 +2.51756168E+004 / C5H8-1+H<=>C4H6+CH3 +7.80765932E+033 -5.64739294E+000 +2.89991808E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.95758124E+026 -4.00519031E+000 +1.11509878E+004 / PLOG / +1.00000000E-001 +4.80414542E+028 -4.68730601E+000 +1.27169181E+004 / PLOG / +1.00000000E+000 +3.53100235E+036 -6.89712567E+000 +1.85738648E+004 / PLOG / +1.00000000E+001 +9.01321184E+041 -8.27706572E+000 +2.56937667E+004 / PLOG / +1.00000000E+002 +7.80765932E+033 -5.64739294E+000 +2.89991808E+004 / C5H8-1+H<=>C2H2+NC3H7 +4.39372716E+021 -1.84341608E+000 +1.99999697E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.34810798E+015 -9.52392648E-002 +1.33433168E+004 / PLOG / +1.00000000E-001 +1.59487900E+015 -1.15944019E-001 +1.33940288E+004 / PLOG / +1.00000000E+000 +5.01377327E+015 -2.56346007E-001 +1.37533358E+004 / PLOG / +1.00000000E+001 +2.49227012E+018 -1.01112932E+000 +1.58324709E+004 / PLOG / +1.00000000E+002 +4.39372716E+021 -1.84341608E+000 +1.99999697E+004 / C5H8-1+H<=>C2H3+C3H6 +1.02474968E+028 -3.93157238E+000 +2.62283955E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.73100835E+020 -2.29050440E+000 +1.12308609E+004 / PLOG / +1.00000000E-001 +5.63999215E+022 -2.85823078E+000 +1.25626781E+004 / PLOG / +1.00000000E+000 +5.70920510E+029 -4.83120854E+000 +1.76936720E+004 / PLOG / +1.00000000E+001 +5.84705827E+035 -6.41336817E+000 +2.45086655E+004 / PLOG / +1.00000000E+002 +1.02474968E+028 -3.93157238E+000 +2.62283955E+004 / C5H8-1+H<=>C2H4+C3H5-A +7.14035189E+034 -6.03597697E+000 +2.24742068E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.04525310E+019 -2.10306550E+000 +5.20930584E+003 / PLOG / +1.00000000E-001 +6.98777345E+021 -2.65979148E+000 +6.41064017E+003 / PLOG / +1.00000000E+000 +7.52112848E+028 -4.64668451E+000 +1.13949831E+004 / PLOG / +1.00000000E+001 +4.04471118E+034 -6.18557133E+000 +1.71251905E+004 / PLOG / +1.00000000E+002 +7.14035189E+034 -6.03597697E+000 +2.24742068E+004 / C5H8-1+H<=>C2H5+C3H4-A +1.03889091E+025 -2.68905221E+000 +1.96147289E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.85603740E+013 +2.49035308E-001 +5.72435147E+003 / PLOG / +1.00000000E-001 +2.47216967E+015 -2.37844301E-001 +6.85001911E+003 / PLOG / +1.00000000E+000 +7.08021235E+021 -2.06582735E+000 +1.13777477E+004 / PLOG / +1.00000000E+001 +1.75091637E+029 -4.08824240E+000 +1.80094411E+004 / PLOG / +1.00000000E+002 +1.03889091E+025 -2.68905221E+000 +1.96147289E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: C5H91-1<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ C5H91-1=C2H4+C3H5-S +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 1.73E+05 0.00 26330.0/ ! fit btw. 400 and 500 K with MAE of 0.0%, 0.0% PLOG/1.000E-01 2.48E-17 7.87 23490.0/ ! fit btw. 300 and 600 K with MAE of 4.6%, 8.0% PLOG/1.000E+00 2.25E-57 20.74 11730.0/ ! fit btw. 300 and 800 K with MAE of 26.9%, 74.7% PLOG/1.000E+01 2.10E-02 3.90 35890.0/ PLOG/1.000E+01 5.17E-26 5.31 -635.1/ ! fit btw. 400 and 1000 K with MAE of 1.8%, 3.8% PLOG/1.000E+02 3.00E+17 -1.91 48490.9/ ! fit btw. 400 and 1800 K with MAE of 44.9%, 103.9% C5H91-1<=>C2H2+NC3H7 +3.19103803E+033 -5.83215547E+000 +4.12650934E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E+001 +9.32150307E+031 -5.88589343E+000 +3.78270509E+004 / PLOG / +1.00000000E+002 +3.19103803E+033 -5.83215547E+000 +4.12650934E+004 / C5H91-1<=>C5H8-1+H +3.75401601E+033 -6.16256088E+000 +4.50075357E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E+001 +2.19546430E+030 -5.78326781E+000 +4.05685450E+004 / PLOG / +1.00000000E+002 +3.75401601E+033 -6.16256088E+000 +4.50075357E+004 / C5H91-1=CC5H9-A +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 6.88E-45 16.78 -5591.0/ ! fit btw. 300 and 600 K with MAE of 4.6%, 8.2% PLOG/1.000E-01 3.25E-24 10.35 786.4/ ! fit btw. 300 and 800 K with MAE of 4.8%, 9.1% PLOG/1.000E+00 7.15E+151 -45.09 61390.0/ PLOG/1.000E+00 1.54E-04 4.31 7679.0/ ! fit btw. 300 and 1000 K with MAE of 0.4%, 1.1% PLOG/1.000E+01 3.67E+12 -0.57 15330.0/ PLOG/1.000E+01 7.33E-10 3.43 -1309.0/ ! fit btw. 300 and 1300 K with MAE of 6.6%, 19.4% PLOG/1.000E+02 1.64E+33 -6.54 28310.0/ PLOG/1.000E+02 1.17E+21 -4.09 15830.0/ ! fit btw. 300 and 1800 K with MAE of 14.4%, 44.0% C5H91-1=C4H6+CH3 +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 4.47E+08 0.00 18100.0/ ! fit btw. 300 and 500 K with MAE of 23.0%, 38.8% PLOG/1.000E-01 4.44E-15 7.88 12650.0/ ! fit btw. 300 and 600 K with MAE of 4.6%, 8.1% PLOG/1.000E+00 4.98E-09 6.28 16280.0/ ! fit btw. 300 and 800 K with MAE of 7.3%, 13.0% PLOG/1.000E+01 2.60E+27 -4.63 33360.0/ PLOG/1.000E+01 4.03E-14 7.97 17080.0/ ! fit btw. 300 and 1000 K with MAE of 0.3%, 0.6% PLOG/1.000E+02 2.42E+22 -2.61 38270.0/ PLOG/1.000E+02 9.16E-10 6.17 19670.0/ ! fit btw. 300 and 1400 K with MAE of 5.2%, 9.5% !DONG 0413!C5H91-1=CH2CYC3H4CH3 +1.00E+00 +1.00E+00 +1.00E+00 !DONG 0413! PLOG/1.000E-02 1.98E+06 0.00 9683.0/ ! fit btw. 300 and 400 K with MAE of 0.0%, 0.0% !DONG 0413! PLOG/1.000E-01 2.53E+08 0.00 12590.0/ ! fit btw. 300 and 500 K with MAE of 26.7%, 45.9% !DONG 0413! PLOG/1.000E+00 1.14E+09 0.00 13770.0/ ! fit btw. 300 and 500 K with MAE of 31.7%, 55.6% !DONG 0413! PLOG/1.000E+01 3.60E-66 24.38 -5566.0/ ! fit btw. 300 and 600 K with MAE of 6.4%, 10.4% !DONG 0413! PLOG/1.000E+02 4.80E-47 17.78 -1809.0/ ! fit btw. 300 and 800 K with MAE of 5.5%, 7.8% C5H91-1=CH2CYC3H4CH3 1.14E+09 0.00 13770.0 !1 ATM !___________________________________________________________________________________________________________ !\REACTIONCLASS: CH3CYC3H3CH3-3<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ CH3CYC3H3CH3<=>CH3CYC3H3CH3-3 +3.88383290E+007 +1.65325499E+000 +4.29863913E+004 ! Mean Error = 1.02 Max Error = 1.80 Tmin= 600.00 TMax= 1500.00 !DONG 0212 TOO FAST!PLOG / +1.00000E+001 +2.34726381E-117 +3.80230155E+001 -1.44838736E+004 / ! Mean Error = 0.73 Max Error = 1.18 Tmin= 600.00 TMax= 900.00 !DONG 0212 TOO FAST!PLOG / +1.00000E+002 +1.59986146E-012 +6.41488043E+000 +2.81444102E+004 / ! Mean Error = 8.11 Max Error = 12.12 Tmin= 600.00 TMax= 1100.00 CH3CYC3H3CH3-3<=>C5H81-3+H +7.04180482E-003 +4.67928867E+000 +2.30220374E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E+001 +2.33765667E-002 +4.20592926E+000 +1.98403402E+004 / PLOG / +1.00000000E+002 +7.04180482E-003 +4.67928867E+000 +2.30220374E+004 / CH3CYC3H3CH3-3<=>C4H6+CH3 +5.62668225E-024 +1.11213663E+001 +1.89848788E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E+001 +2.67167530E-017 +8.95874443E+000 +1.76267674E+004 / PLOG / +1.00000000E+002 +5.62668225E-024 +1.11213663E+001 +1.89848788E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: CYC3H5CHCH3<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ CYC3H5CHCH3=C2H4+C3H5-S 2.64E+13 0.00 36270.0 !1 ATM CYC3H5CHCH3=C3H4-P+C2H5 1.54E+14 0.00 39830.0 !1 ATM CYC3H5CHCH3=C4H6-1+CH3 9.21E+12 0.00 50920.0 !1 ATM CYC3H5CHCH3=C4H6+CH3 2.51E+12 0.00 27430.0 !1 ATM CYC3H5CHCH3=C3H5-A+C2H4 1.31E+23 -2.45 58620.0 !100 ATM CYC3H5CHCH3<=>CYC3H4C2H5-2 +3.87000000E+004 +2.15900000E+000 +4.29337290E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H5CHCH3<=>CYC3H4C2H5-1 +2.91600000E+006 +1.81400000E+000 +4.67679610E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H5CHCH3<=>CYC4H6-2-CH3 +1.28700000E+010 +6.76000000E-001 +4.67678340E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H5CHCH3<=>CYC3H5CHCH2+H +1.66600000E+009 +1.39100000E+000 +3.84966810E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H5CHCH3<=>CYC3H4CHCH3+H +7.37000000E+008 +1.32300000E+000 +4.78545960E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H4C2H5-1<=>C4H612+CH3 +2.75780878E+023 -3.30489955E+000 +6.60183817E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.45750661E+054 -1.37708490E+001 +6.36236891E+004 / PLOG / +1.00000000E-001 +6.63972945E+043 -1.02762712E+001 +6.13766190E+004 / PLOG / +1.00000000E+000 +2.14199705E+032 -6.57662557E+000 +5.87448448E+004 / PLOG / +1.00000000E+001 +9.66467036E+029 -5.55636350E+000 +6.24023644E+004 / PLOG / +1.00000000E+002 +2.75780878E+023 -3.30489955E+000 +6.60183817E+004 / CYC4H6-2-CH3<=>C4H6+CH3 +1.00921412E+028 -4.05980754E+000 +4.88113722E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.24659999E+068 -1.75570723E+001 +5.15740138E+004 / PLOG / +1.00000000E-001 +1.94339242E+069 -1.71939280E+001 +5.61232114E+004 / PLOG / +1.00000000E+000 +1.60919070E+064 -1.52373746E+001 +5.88105268E+004 / PLOG / +1.00000000E+001 +9.79243271E+049 -1.07233344E+001 +5.62700973E+004 / PLOG / +1.00000000E+002 +1.00921412E+028 -4.05980754E+000 +4.88113722E+004 / CYC4H6-2-CH3<=>C2H2+NC3H7 +1.96480461E+054 -1.18307638E+001 +7.62057496E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.65067854E+059 -1.56257192E+001 +5.46749419E+004 / PLOG / +1.00000000E-001 +8.79065100E+065 -1.68759760E+001 +6.12724156E+004 / PLOG / +1.00000000E+000 +1.96257973E+067 -1.66196910E+001 +6.72533145E+004 / PLOG / +1.00000000E+001 +1.67441714E+066 -1.57508908E+001 +7.35582006E+004 / PLOG / +1.00000000E+002 +1.96480461E+054 -1.18307638E+001 +7.62057496E+004 / CYC4H6-2-CH3<=>C2H3+C3H6 +9.22535276E+032 -5.48024368E+000 +5.63460601E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.40399846E+066 -1.71140996E+001 +5.29060226E+004 / PLOG / +1.00000000E-001 +6.83298653E+068 -1.72448999E+001 +5.83015389E+004 / PLOG / +1.00000000E+000 +7.21922088E+065 -1.58379668E+001 +6.22143469E+004 / PLOG / +1.00000000E+001 +1.20940022E+057 -1.28241792E+001 +6.35727231E+004 / PLOG / +1.00000000E+002 +9.22535276E+032 -5.48024368E+000 +5.63460601E+004 / CYC4H6-2-CH3<=>C2H4+C3H5-A +3.18727135E+032 -5.73823666E+000 +5.52083258E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.24220486E+070 -1.83489956E+001 +5.16456195E+004 / PLOG / +1.00000000E-001 +3.48855609E+069 -1.77616153E+001 +5.59376840E+004 / PLOG / +1.00000000E+000 +3.84440761E+065 -1.61403035E+001 +5.98873286E+004 / PLOG / +1.00000000E+001 +6.84498530E+057 -1.34071439E+001 +6.32649941E+004 / PLOG / +1.00000000E+002 +3.18727135E+032 -5.73823666E+000 +5.52083258E+004 / CYC4H6-2-CH3<=>C2H4+C3H5-S +9.39665533E+029 -4.70993288E+000 +5.62797640E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.47558259E+057 -1.49043226E+001 +5.08384527E+004 / PLOG / +1.00000000E-001 +3.33363877E+060 -1.52405340E+001 +5.58053483E+004 / PLOG / +1.00000000E+000 +2.26736626E+058 -1.39478125E+001 +5.95574361E+004 / PLOG / +1.00000000E+001 +3.66329861E+045 -9.60901243E+000 +5.90842206E+004 / PLOG / +1.00000000E+002 +9.39665533E+029 -4.70993288E+000 +5.62797640E+004 / CYC4H6-2-CH3<=>C3H4-P+C2H5 +1.71199123E+046 -9.48843370E+000 +6.94982798E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.17762061E+057 -1.50410429E+001 +5.17455552E+004 / PLOG / +1.00000000E-001 +9.44402720E+062 -1.60062432E+001 +5.76255583E+004 / PLOG / +1.00000000E+000 +2.67941378E+063 -1.54843115E+001 +6.31166720E+004 / PLOG / +1.00000000E+001 +1.07114842E+052 -1.15338229E+001 +6.48019472E+004 / PLOG / +1.00000000E+002 +1.71199123E+046 -9.48843370E+000 +6.94982798E+004 / CYC3H5CHCH2+H<=>C4H6+CH3 +1.66059638E+024 -2.55543760E+000 +2.34604458E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.60513078E+021 -2.54349854E+000 +6.52957844E+003 / PLOG / +1.00000000E-001 +9.22836217E+025 -3.67724540E+000 +9.19763515E+003 / PLOG / +1.00000000E+000 +3.12528391E+036 -6.62327591E+000 +1.72766456E+004 / PLOG / +1.00000000E+001 +1.94137483E+041 -7.76383467E+000 +2.54133372E+004 / PLOG / +1.00000000E+002 +1.66059638E+024 -2.55543760E+000 +2.34604458E+004 / CYC3H5CHCH2+H<=>C4H6-1+CH3 +1.76845764E+025 -3.17439535E+000 +3.52974527E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.71636870E+006 +1.76888554E+000 +1.18046374E+004 / PLOG / +1.00000000E-001 +5.23918896E+009 +7.73924380E-001 +1.40866532E+004 / PLOG / +1.00000000E+000 +1.54976940E+019 -1.90517713E+000 +2.07847238E+004 / PLOG / +1.00000000E+001 +3.37099993E+030 -5.00121030E+000 +3.11442643E+004 / PLOG / +1.00000000E+002 +1.76845764E+025 -3.17439535E+000 +3.52974527E+004 / CYC3H5CHCH2+H<=>C4H612+CH3 +2.94178734E+025 -3.32395589E+000 +3.49907586E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.94716182E+006 +1.53760361E+000 +1.13100573E+004 / PLOG / +1.00000000E-001 +3.67471042E+010 +4.32330063E-001 +1.38437485E+004 / PLOG / +1.00000000E+000 +2.78978727E+020 -2.36098223E+000 +2.08610416E+004 / PLOG / +1.00000000E+001 +3.14907403E+031 -5.36823970E+000 +3.11920351E+004 / PLOG / +1.00000000E+002 +2.94178734E+025 -3.32395589E+000 +3.49907586E+004 / CYC3H5CHCH2+H<=>C2H3+C3H6 +9.57579273E+028 -4.33129116E+000 +3.77487716E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.68816105E+015 -1.17623967E+000 +9.91992099E+003 / PLOG / +1.00000000E-001 +1.51064673E+021 -2.86712702E+000 +1.39834706E+004 / PLOG / +1.00000000E+000 +9.96964990E+033 -6.45029802E+000 +2.39386914E+004 / PLOG / +1.00000000E+001 +6.33290377E+042 -8.70468531E+000 +3.54344852E+004 / PLOG / +1.00000000E+002 +9.57579273E+028 -4.33129116E+000 +3.77487716E+004 / CYC3H5CHCH2+H<=>C2H4+C3H5-A +3.40186767E+026 -3.87034545E+000 +3.14645791E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.62628192E+009 +3.02546825E-001 +5.71583060E+003 / PLOG / +1.00000000E-001 +2.99199331E+014 -1.04306764E+000 +8.88140453E+003 / PLOG / +1.00000000E+000 +6.40156532E+024 -3.94224007E+000 +1.66531873E+004 / PLOG / +1.00000000E+001 +4.37523864E+033 -6.26403674E+000 +2.67679970E+004 / PLOG / +1.00000000E+002 +3.40186767E+026 -3.87034545E+000 +3.14645791E+004 / CYC3H5CHCH2+H<=>C2H4+C3H5-S +1.38651234E+010 +1.55350554E+000 +1.58014310E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.91591545E+012 +6.27744014E-001 +9.63589074E+003 / PLOG / +1.00000000E-001 +9.93490024E+012 +4.25098485E-001 +1.01336932E+004 / PLOG / +1.00000000E+000 +4.70746342E+016 -6.08368803E-001 +1.28685137E+004 / PLOG / +1.00000000E+001 +3.90914180E+020 -1.62824646E+000 +1.75487442E+004 / PLOG / +1.00000000E+002 +1.38651234E+010 +1.55350554E+000 +1.58014310E+004 / CYC3H5CHCH2+H<=>C3H4-P+C2H5 +3.11606580E+029 -4.19383914E+000 +2.96978792E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.77898799E+024 -3.40968467E+000 +1.44296434E+004 / PLOG / +1.00000000E-001 +1.49795909E+026 -3.74531182E+000 +1.52627997E+004 / PLOG / +1.00000000E+000 +2.29208125E+032 -5.48226375E+000 +1.99040238E+004 / PLOG / +1.00000000E+001 +4.96778010E+039 -7.41100568E+000 +2.82740918E+004 / PLOG / +1.00000000E+002 +3.11606580E+029 -4.19383914E+000 +2.96978792E+004 / CYC3H4CHCH3+H<=>CYC3H5CHCH2+H +3.49081116E-002 +4.50160501E+000 +9.15250784E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.73006044E-002 +4.22638523E+000 +4.51211651E+003 / PLOG / +1.00000000E-001 +1.10402165E-001 +4.14568342E+000 +4.71124242E+003 / PLOG / +1.00000000E+000 +1.51603442E+001 +3.54201857E+000 +6.24698608E+003 / PLOG / +1.00000000E+001 +1.29335452E+006 +2.18978981E+000 +1.06240473E+004 / PLOG / +1.00000000E+002 +3.49081116E-002 +4.50160501E+000 +9.15250784E+003 / CYC3H4CHCH3+H<=>C4H6+CH3 +2.62997226E+025 -3.11916594E+000 +2.12546988E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.87763892E+020 -2.29104726E+000 +6.53786935E+003 / PLOG / +1.00000000E-001 +1.62737951E+021 -2.41781185E+000 +6.81555160E+003 / PLOG / +1.00000000E+000 +2.01570597E+027 -4.14411318E+000 +1.10445161E+004 / PLOG / +1.00000000E+001 +3.97164974E+036 -6.64580064E+000 +2.02535577E+004 / PLOG / +1.00000000E+002 +2.62997226E+025 -3.11916594E+000 +2.12546988E+004 / CYC3H4CHCH3+H<=>C4H6-1+CH3 +1.19569663E+022 -2.48885185E+000 +2.93280331E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.28159191E+002 +2.74758929E+000 +7.62009631E+003 / PLOG / +1.00000000E-001 +3.33425845E+003 +2.41484532E+000 +8.38039785E+003 / PLOG / +1.00000000E+000 +9.29866445E+009 +5.84122003E-001 +1.27936184E+004 / PLOG / +1.00000000E+001 +2.38200777E+022 -2.86291580E+000 +2.28914486E+004 / PLOG / +1.00000000E+002 +1.19569663E+022 -2.48885185E+000 +2.93280331E+004 / CYC3H4CHCH3+H<=>C4H612+CH3 +3.01222740E+022 -2.69180272E+000 +2.91563576E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.68130455E+002 +2.48401383E+000 +7.34214047E+003 / PLOG / +1.00000000E-001 +1.45149870E+004 +2.13437263E+000 +8.13676903E+003 / PLOG / +1.00000000E+000 +8.39882806E+010 +2.13448524E-001 +1.27624835E+004 / PLOG / +1.00000000E+001 +2.44054598E+023 -3.24477442E+000 +2.29845789E+004 / PLOG / +1.00000000E+002 +3.01222740E+022 -2.69180272E+000 +2.91563576E+004 / CYC3H4CHCH3+H<=>C2H3+C3H6 +3.36681931E+027 -4.16211314E+000 +3.26519160E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.00281752E+011 -3.46874823E-001 +7.20380613E+003 / PLOG / +1.00000000E-001 +8.76919612E+013 -9.27548994E-001 +8.57395461E+003 / PLOG / +1.00000000E+000 +5.33789728E+023 -3.68754990E+000 +1.56529932E+004 / PLOG / +1.00000000E+001 +9.09058975E+035 -6.98455465E+000 +2.78171705E+004 / PLOG / +1.00000000E+002 +3.36681931E+027 -4.16211314E+000 +3.26519160E+004 / CYC3H4CHCH3+H<=>C2H4+C3H5-A +9.34603542E+023 -3.36270849E+000 +2.63278139E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.25172399E+009 +3.93075745E-001 +5.23765190E+003 / PLOG / +1.00000000E-001 +1.00157369E+010 +1.35619766E-001 +5.83800555E+003 / PLOG / +1.00000000E+000 +2.13217969E+016 -1.65405714E+000 +1.03221193E+004 / PLOG / +1.00000000E+001 +8.52740672E+026 -4.54589416E+000 +2.00902704E+004 / PLOG / +1.00000000E+002 +9.34603542E+023 -3.36270849E+000 +2.63278139E+004 / CYC3H4CHCH3+H<=>C2H4+C3H5-S +1.94731012E+010 +1.34138893E+000 +1.34716347E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.69989398E+009 +1.25126233E+000 +6.88916256E+003 / PLOG / +1.00000000E-001 +9.20929143E+009 +1.16859974E+000 +7.09590498E+003 / PLOG / +1.00000000E+000 +1.67852095E+012 +5.31266191E-001 +8.74331739E+003 / PLOG / +1.00000000E+001 +1.74992801E+017 -8.33616802E-001 +1.34520358E+004 / PLOG / +1.00000000E+002 +1.94731012E+010 +1.34138893E+000 +1.34716347E+004 / CYC3H4CHCH3+H<=>C3H4-P+C2H5 +1.05462356E+028 -4.00007266E+000 +2.54147493E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.16848066E+020 -2.15698485E+000 +1.02144659E+004 / PLOG / +1.00000000E-001 +3.77789706E+020 -2.30130751E+000 +1.05720821E+004 / PLOG / +1.00000000E+000 +3.87334486E+024 -3.43284817E+000 +1.34721008E+004 / PLOG / +1.00000000E+001 +5.09212875E+033 -5.92137784E+000 +2.18329261E+004 / PLOG / +1.00000000E+002 +1.05462356E+028 -4.00007266E+000 +2.54147493E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: CYC3H4C2H5-2<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ CYC3H4C2H5-2<=>CYC3H4C2H5-1 +6.45900000E+009 +1.04600000E+000 +4.08527240E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H4C2H5-2<=>C2H5+CC3H4 +2.07900000E+014 +1.82000000E-001 +4.50584540E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H4C2H5-2<=>CYC3H3-1C2H5+H +5.85900000E+011 +7.89000000E-001 +5.00647050E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H4C2H5-2<=>CYC3H3-3C2H5+H +2.09500000E+011 +9.74000000E-001 +5.28483580E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H3-1C2H5+H<=>C2H2+NC3H7 +2.09274299E+022 -3.05621449E+000 +2.40827589E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.16234628E-001 +3.23481467E+000 +3.22929317E+003 / PLOG / +1.00000000E-001 +3.14424362E-001 +3.18867082E+000 +3.34146796E+003 / PLOG / +1.00000000E+000 +1.90947455E+001 +2.68237824E+000 +4.56827178E+003 / PLOG / +1.00000000E+001 +7.96009008E+010 -2.34070059E-002 +1.16934236E+004 / PLOG / +1.00000000E+002 +2.09274299E+022 -3.05621449E+000 +2.40827589E+004 / CYC3H3-1C2H5+H<=>C2H3+C3H6 +1.37887186E+022 -2.72454122E+000 +2.18051529E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.31523463E+002 +2.71195916E+000 +2.63879531E+003 / PLOG / +1.00000000E-001 +1.57404113E+002 +2.68986452E+000 +2.69366265E+003 / PLOG / +1.00000000E+000 +4.86445960E+003 +2.26614889E+000 +3.70525877E+003 / PLOG / +1.00000000E+001 +3.05396757E+013 -4.91027077E-001 +1.09353371E+004 / PLOG / +1.00000000E+002 +1.37887186E+022 -2.72454122E+000 +2.18051529E+004 / CYC3H3-1C2H5+H<=>C2H4+C3H5-A +1.16072369E+016 -1.11963848E+000 +1.54198969E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.81613293E-001 +3.43936640E+000 +1.49220998E+003 / PLOG / +1.00000000E-001 +3.98252196E-001 +3.43416971E+000 +1.50641525E+003 / PLOG / +1.00000000E+000 +1.03180102E+000 +3.31685389E+000 +1.79332814E+003 / PLOG / +1.00000000E+001 +6.02762202E+004 +1.96978644E+000 +5.20101267E+003 / PLOG / +1.00000000E+002 +1.16072369E+016 -1.11963848E+000 +1.54198969E+004 / CYC3H3-1C2H5+H<=>C2H4+C3H5-S +7.01132991E+021 -2.61447456E+000 +1.97183801E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.89742538E+004 +2.01958824E+000 +2.30006392E+003 / PLOG / +1.00000000E-001 +4.38779984E+004 +2.03413996E+000 +2.29212868E+003 / PLOG / +1.00000000E+000 +3.56810553E+005 +1.77514293E+000 +2.94656831E+003 / PLOG / +1.00000000E+001 +2.00935907E+014 -6.94223605E-001 +9.40754789E+003 / PLOG / +1.00000000E+002 +7.01132991E+021 -2.61447456E+000 +1.97183801E+004 / CYC3H3-3C2H5+H<=>C2H2+NC3H7 +4.49050150E+020 -2.63406116E+000 +2.18244778E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.48909027E-002 +3.36845806E+000 +2.58240242E+003 / PLOG / +1.00000000E-001 +8.18929668E-002 +3.33979838E+000 +2.65259639E+003 / PLOG / +1.00000000E+000 +1.24994578E+000 +3.00375097E+000 +3.46671763E+003 / PLOG / +1.00000000E+001 +2.20060492E+008 +6.78993141E-001 +9.46106035E+003 / PLOG / +1.00000000E+002 +4.49050150E+020 -2.63406116E+000 +2.18244778E+004 / CYC3H3-3C2H5+H<=>C2H3+C3H6 +1.72105667E+021 -2.52319353E+000 +2.00702678E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.29612495E+002 +2.62604395E+000 +2.55561739E+003 / PLOG / +1.00000000E-001 +2.53942597E+002 +2.61368856E+000 +2.58708164E+003 / PLOG / +1.00000000E+000 +1.78997393E+003 +2.37265980E+000 +3.16646692E+003 / PLOG / +1.00000000E+001 +2.53623312E+011 +7.31525282E-002 +9.06731071E+003 / PLOG / +1.00000000E+002 +1.72105667E+021 -2.52319353E+000 +2.00702678E+004 / CYC3H3-3C2H5+H<=>C2H4+C3H5-A +3.47354124E+014 -7.25290837E-001 +1.36264854E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.38111256E-001 +3.32853072E+000 +1.51042783E+003 / PLOG / +1.00000000E-001 +8.61631124E-001 +3.32517351E+000 +1.51993185E+003 / PLOG / +1.00000000E+000 +1.42734260E+000 +3.26316240E+000 +1.67641491E+003 / PLOG / +1.00000000E+001 +4.21196915E+003 +2.28167902E+000 +4.14255883E+003 / PLOG / +1.00000000E+002 +3.47354124E+014 -7.25290837E-001 +1.36264854E+004 / CYC3H3-3C2H5+H<=>C2H4+C3H5-S +6.20971637E+020 -2.36677229E+000 +1.80284285E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.03899327E+004 +2.20311643E+000 +1.84134486E+003 / PLOG / +1.00000000E-001 +8.57626280E+003 +2.22795906E+000 +1.81151973E+003 / PLOG / +1.00000000E+000 +2.24728830E+004 +2.10928134E+000 +2.13941990E+003 / PLOG / +1.00000000E+001 +5.05172808E+011 +2.63345835E-002 +7.42861100E+003 / PLOG / +1.00000000E+002 +6.20971637E+020 -2.36677229E+000 +1.80284285E+004 / CYC3H3-3C2H5+H<=>C2H5+C3H4-A +5.40932112E+014 -9.30149343E-001 +1.88329383E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.10360208E-006 +4.84272912E+000 +2.44011276E+003 / PLOG / +1.00000000E-001 +1.20076727E-006 +4.83236402E+000 +2.46622916E+003 / PLOG / +1.00000000E+000 +3.37197406E-006 +4.70512044E+000 +2.77731635E+003 / PLOG / +1.00000000E+001 +7.06869010E-001 +3.19580470E+000 +6.47446649E+003 / PLOG / +1.00000000E+002 +5.40932112E+014 -9.30149343E-001 +1.88329383E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: CH2CYC3H4CH3<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ !DONG 1109!CH2CYC3H4CH3=C3H6+C2H3 +1.00E+00 +1.00E+00 +1.00E+00 !DONG 1109! PLOG/1.000E-02 4.94E-13 0.00 0.0/ ! fit btw. 300 and 300 K with MAE of 0.0%, 0.0% !DONG 1109! PLOG/1.000E-01 4.36E-13 0.00 0.0/ ! fit btw. 300 and 300 K with MAE of 0.0%, 0.0% !DONG 1109! PLOG/1.000E+00 6.92E+14 0.00 37320.0/ ! fit btw. 300 and 400 K with MAE of 0.0%, 0.0% !DONG 1109! PLOG/1.000E+01 2.89E+13 0.00 35480.0/ ! fit btw. 300 and 400 K with MAE of 0.0%, 0.0% !DONG 1109! PLOG/1.000E+02 1.78E-44 18.90 21180.0/ ! fit btw. 300 and 600 K with MAE of 11.7%, 21.7% CH2CYC3H4CH3=C3H6+C2H3 +2.89000000E+013 +0.00000000E+000 +3.54800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: RATE CONSTANT OF 10 ATM !DONG 1109!CH2CYC3H4CH3=C4H6+CH3 +1.00E+00 +1.00E+00 +1.00E+00 !DONG 1109! PLOG/1.000E-02 2.18E-08 0.00 0.0/ ! fit btw. 300 and 300 K with MAE of 0.0%, 0.0% !DONG 1109! PLOG/1.000E-01 1.95E-08 0.00 0.0/ ! fit btw. 300 and 300 K with MAE of 0.0%, 0.0% !DONG 1109! PLOG/1.000E+00 1.09E+13 0.00 28240.0/ ! fit btw. 300 and 400 K with MAE of 0.0%, 0.0% !DONG 1109! PLOG/1.000E+01 1.85E+12 0.00 26590.0/ ! fit btw. 300 and 400 K with MAE of 0.0%, 0.0% !DONG 1109! PLOG/1.000E+02 1.11E-31 14.40 15990.0/ ! fit btw. 300 and 600 K with MAE of 8.2%, 14.9% CH2CYC3H4CH3=C4H6+CH3 +1.85000000E+012 +0.00000000E+000 +2.65900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: RATE CONSTANT OF 10 ATM CH2CYC3H4CH3<=>CH3CYC3H3CH3 +2.83500000E+007 +1.63700000E+000 +4.55088540E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2CYC3H4CH3<=>CYC4H6-3-CH3 +1.61900000E+010 +7.27000000E-001 +4.57049530E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2CYC3H4CH3<=>CH2CYC3H3CH3+H +4.43300000E+009 +1.16400000E+000 +4.95804950E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3CYC3H3CH3<=>C4H6+CH3 +8.53752246E+012 +3.05892439E-001 +4.88607245E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.33431872E+055 -1.30836127E+001 +5.73248781E+004 / PLOG / +1.00000000E-001 +5.54145143E+046 -1.03183937E+001 +5.56541113E+004 / PLOG / +1.00000000E+000 +1.22806743E+039 -7.78016504E+000 +5.49602428E+004 / PLOG / +1.00000000E+001 +1.74351863E+030 -4.91961111E+000 +5.43541979E+004 / PLOG / +1.00000000E+002 +8.53752246E+012 +3.05892439E-001 +4.88607245E+004 / CYC4H6-3-CH3<=>C4H6+CH3 +2.66113568E+035 -6.08779846E+000 +5.59316964E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.22400822E+064 -1.61265022E+001 +4.84777224E+004 / PLOG / +1.00000000E-001 +5.84547786E+065 -1.61477097E+001 +5.35416217E+004 / PLOG / +1.00000000E+000 +2.38898399E+062 -1.46760695E+001 +5.71436212E+004 / PLOG / +1.00000000E+001 +2.98689235E+053 -1.16555670E+001 +5.86216747E+004 / PLOG / +1.00000000E+002 +2.66113568E+035 -6.08779846E+000 +5.59316964E+004 / CH2CYC3H3CH3+H<=>C2H2+NC3H7 +5.54235207E+027 -4.24705981E+000 +2.78111685E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.41381571E+017 -1.70745709E+000 +1.24926416E+004 / PLOG / +1.00000000E-001 +2.41422867E+018 -1.94901504E+000 +1.30695960E+004 / PLOG / +1.00000000E+000 +9.34932687E+022 -3.24538526E+000 +1.63493635E+004 / PLOG / +1.00000000E+001 +6.02165040E+030 -5.37904037E+000 +2.34768606E+004 / PLOG / +1.00000000E+002 +5.54235207E+027 -4.24705981E+000 +2.78111685E+004 / CH2CYC3H3CH3+H<=>C2H3+C3H6 +7.75075467E+012 +3.72968196E-001 +1.54504456E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.13511754E+007 +1.45976448E+000 +5.03058015E+003 / PLOG / +1.00000000E-001 +8.79073061E+008 +1.17940489E+000 +5.68239243E+003 / PLOG / +1.00000000E+000 +3.07982619E+014 -3.90375759E-001 +9.57284208E+003 / PLOG / +1.00000000E+001 +1.10069632E+021 -2.16643015E+000 +1.58138714E+004 / PLOG / +1.00000000E+002 +7.75075467E+012 +3.72968196E-001 +1.54504456E+004 / CH2CYC3H3CH3+H<=>C2H4+C3H5-A +3.13296015E+019 -1.80797152E+000 +2.14174591E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.05331385E+002 +2.77022874E+000 +8.61981775E+002 / PLOG / +1.00000000E-001 +4.47257020E+002 +2.58928731E+000 +1.24137948E+003 / PLOG / +1.00000000E+000 +2.87472105E+009 +6.57186019E-001 +5.92088677E+003 / PLOG / +1.00000000E+001 +3.33494069E+019 -2.10173739E+000 +1.48460573E+004 / PLOG / +1.00000000E+002 +3.13296015E+019 -1.80797152E+000 +2.14174591E+004 / CH2CYC3H3CH3+H<=>C2H4+C3H5-S +3.24464940E+026 -4.18873136E+000 +3.33227396E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.91471518E+009 -7.67969318E-002 +8.13635879E+003 / PLOG / +1.00000000E-001 +2.86970781E+011 -5.05374394E-001 +9.16256592E+003 / PLOG / +1.00000000E+000 +4.75448492E+019 -2.82485828E+000 +1.50937079E+004 / PLOG / +1.00000000E+001 +3.07542785E+032 -6.30801401E+000 +2.71704597E+004 / PLOG / +1.00000000E+002 +3.24464940E+026 -4.18873136E+000 +3.33227396E+004 / CH2CYC3H3CH3+H<=>C2H5+C3H4-A +2.27832467E+025 -3.76962616E+000 +3.15964060E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.01361876E-003 +3.67511274E+000 +4.49304843E+003 / PLOG / +1.00000000E-001 +2.27174690E-001 +3.24366896E+000 +5.47929047E+003 / PLOG / +1.00000000E+000 +6.56983784E+007 +8.38422732E-001 +1.12300532E+004 / PLOG / +1.00000000E+001 +7.17049080E+022 -3.35487306E+000 +2.31332502E+004 / PLOG / +1.00000000E+002 +2.27832467E+025 -3.76962616E+000 +3.15964060E+004 / !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C5H10-1\C5H10-2 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C5H81-3\C5H8D14\CYC3H5CHCH2!TODO! !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: C5H81-3=>PRODUCTS !___________________________________________________________________________________________________________ C5H81-3<=>H+CVCCJCVC +1.21000000E+028 -3.99000000E+000 +8.72430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.91000000E+061 -1.40900000E+001 +1.01109000E+005 / PLOG / +1.00000000E-001 +3.39000000E+052 -1.14000000E+001 +9.77010000E+004 / PLOG / +1.00000000E+000 +9.23000000E+043 -8.79000000E+000 +9.41650000E+004 / PLOG / +1.00000000E+001 +4.53000000E+035 -6.27000000E+000 +9.05950000E+004 / PLOG / +1.00000000E+002 +1.21000000E+028 -3.99000000E+000 +8.72430000E+004 / C5H81-3<=>CH3+C4H5-N +3.84000000E+054 -1.13100000E+001 +1.18997000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.04000000E+090 -2.29900000E+001 +1.29625000E+005 / PLOG / +1.00000000E-001 +9.88000000E+086 -2.15300000E+001 +1.30012000E+005 / PLOG / +1.00000000E+000 +5.65000000E+078 -1.88200000E+001 +1.27986000E+005 / PLOG / +1.00000000E+001 +2.53000000E+067 -1.52500000E+001 +1.24060000E+005 / PLOG / +1.00000000E+002 +3.84000000E+054 -1.13100000E+001 +1.18997000E+005 / C5H81-3<=>C3H5-S+C2H3 +1.77000000E+070 -1.59100000E+001 +1.36233000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.67000000E+079 -2.00800000E+001 +1.32635000E+005 / PLOG / +1.00000000E-001 +2.76000000E+084 -2.11300000E+001 +1.36438000E+005 / PLOG / +1.00000000E+000 +1.69000000E+086 -2.12600000E+001 +1.39621000E+005 / PLOG / +1.00000000E+001 +2.08000000E+081 -1.94500000E+001 +1.39637000E+005 / PLOG / +1.00000000E+002 +1.77000000E+070 -1.59100000E+001 +1.36233000E+005 / CYC3H5CHCH2=C5H81-3 +1.01000000E+012 +0.00000000E+000 +5.36500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DUP CYC3H5CHCH2=C5H81-3 +8.00000000E+013 +0.00000000E+000 +5.62400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: FH_VINYLIC_O-ADDITION !___________________________________________________________________________________________________________ C5H81-3+O=>C4H6+CH2O +2.24000000E+011 +6.79000000E-001 +2.14900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +7.78000000E+010 +8.09000000E-001 +1.85700000E+003 / PLOG / +1.00000000E+000 +7.26000000E+010 +8.19000000E-001 +1.82900000E+003 / PLOG / +1.00000000E+001 +2.24000000E+011 +6.79000000E-001 +2.14900000E+003 / C5H81-3+O<=>CH2O+C4H612 +2.2400000E+011 +6.7900000E-001 +2.1490000E+003 !C4H6+O<=>CH2O+C3H4-A \AUTHOR: THIS REACTION CHANNEL FORMS CH2<=>CHCH AND IT IS ASSUMED THAT THIS RADICAL WILL ISOMERIZE PLOG / +1.0000000E-001 +7.7800000E+010 +8.0900000E-001 +1.8570000E+003 / !!CWZ TO ALLENE QUICKLY, SO IN THIS REACTION, THE PRODUCT IS WRITTEN AS C3H4-A RATHER THAN CH2<=>CHCH PLOG / +1.0000000E+000 +7.2600000E+010 +8.1900000E-001 +1.8290000E+003 / !!ANALOGY TO PROPENE+O CALCULATED BY CARLO CAVALLOTTI !\REF: CAVALLOTTI ET AL. J. PHYS. CHEM. LETT, 2014, 5, 4213-4218. PLOG / +1.0000000E+001 +2.2400000E+011 +6.7900000E-001 +2.1490000E+003 / !!MULTIPLY BY TWO BECAUSE OF THE REACTION PATHWAY C5H81-3+O<=>C3H5-S+CH2CHO +2.4600000E+011 +5.6200000E-001 +1.2200000E+003 !C4H6+O<=>C2H3+CH2CHO!STILL HAVE A FACTOR OF 2 UNCERTAINTY PLOG / +1.0000000E-001 +2.2900000E+011 +5.7000000E-001 +1.1890000E+003 / PLOG / +1.0000000E+000 +1.6200000E+009 +1.2530000E+000 +5.3900000E+002 / PLOG / +1.0000000E+001 +2.4600000E+011 +5.6200000E-001 +1.2200000E+003 / C5H81-3+O<=>C2H3+CH3CHCHO +2.4600000E+011 +5.6200000E-001 +1.2200000E+003 !C4H6+O<=>C2H3+CH2CHO!STILL HAVE A FACTOR OF 2 UNCERTAINTY PLOG / +1.0000000E-001 +2.2900000E+011 +5.7000000E-001 +1.1890000E+003 / PLOG / +1.0000000E+000 +1.6200000E+009 +1.2530000E+000 +5.3900000E+002 / PLOG / +1.0000000E+001 +2.4600000E+011 +5.6200000E-001 +1.2200000E+003 / C5H81-3+O<=>CH2CHCHCHO+CH3 +2.4600000E+011 +5.6200000E-001 +1.2200000E+003 !C4H6+O<=>C2H3+CH2CHO!STILL HAVE A FACTOR OF 2 UNCERTAINTY PLOG / +1.0000000E-001 +2.2900000E+011 +5.7000000E-001 +1.1890000E+003 / PLOG / +1.0000000E+000 +1.6200000E+009 +1.2530000E+000 +5.3900000E+002 / PLOG / +1.0000000E+001 +2.4600000E+011 +5.6200000E-001 +1.2200000E+003 / C5H8D14+O=>C4H6+CH2O +4.48000000E+011 +6.79000000E-001 +2.14900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +1.56000000E+011 +8.09000000E-001 +1.85700000E+003 / PLOG / +1.00000000E+000 +1.45000000E+011 +8.19000000E-001 +1.82900000E+003 / PLOG / +1.00000000E+001 +4.48000000E+011 +6.79000000E-001 +2.14900000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: FH_UNIMOLECULARDECOMPOSITIONANDISOMERIZATION !___________________________________________________________________________________________________________ C5H7-14-1+H=C5H8D14 1.00E+00 0.000 0 !WAGNON1@LLNL.GOV! AS C3H5-S+H=C3H6 (TRANS) YE PROCI 35 (2015) 223-230 PLOG / +1.00000000E-002 +5.82000000E+056 -1.42800000E+001 +1.64070000E+004 / PLOG / +1.00000000E-002 +1.95000000E+045 -1.14000000E+001 +6.30900000E+003 / PLOG / +1.00000000E-001 +1.24000000E+062 -1.52200000E+001 +1.91120000E+004 / PLOG / +1.00000000E-001 +2.65000000E+048 -1.17500000E+001 +7.58400000E+003 / PLOG / +1.00000000E+000 +3.77000000E+060 -1.42400000E+001 +2.06030000E+004 / PLOG / +1.00000000E+000 +4.28000000E+042 -9.54000000E+000 +6.78900000E+003 / PLOG / +1.00000000E+001 +9.10000000E+056 -1.27400000E+001 +2.22840000E+004 / PLOG / +1.00000000E+001 +4.44000000E+034 -6.79000000E+000 +5.17000000E+003 / PLOG / +1.00000000E+002 +6.39000000E+049 -1.03500000E+001 +2.19020000E+004 / PLOG / +1.00000000E+002 +5.11000000E+026 -4.13000000E+000 +3.31300000E+003 / CVCCJCVC+H=C5H8D14 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H3+C3H5-A=C5H8D14 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H5CHCH2=C5H8D14 +2.70000000E+014 +0.00000000E+000 +5.72300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA !___________________________________________________________________________________________________________ ! !DONG 0321, CHEMICAL ACTIVATED REACTION PATHWAYS FOR C5H81-3 C5H81-3+H<=>C4H6+CH3 +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +9.86929261E+025 -3.38352624E+000 +1.10171149E+004 / ! Mean Error = 2.64 Max Error = 4.08 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E-001 +2.62766658E+035 -6.01609406E+000 +1.83402863E+004 / ! Mean Error = 2.38 Max Error = 4.82 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+000 +9.35432211E+039 -7.17224766E+000 +2.43231337E+004 / ! Mean Error = 2.16 Max Error = 5.38 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+001 +1.41019831E+032 -4.72150114E+000 +2.42939386E+004 / ! Mean Error = 7.44 Max Error = 12.81 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+002 +4.12870401E+012 +1.05671833E+000 +1.75392360E+004 / ! Mean Error = 9.90 Max Error = 17.12 Tmin= 600.00 TMax= 1500.00 C5H81-3+H<=>C2H3+C3H6 +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +5.21146747E+017 -1.02064827E+000 +1.34573583E+004 / ! Mean Error = 1.39 Max Error = 2.31 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E-001 +2.63139308E+025 -3.19686608E+000 +1.89475097E+004 / ! Mean Error = 2.40 Max Error = 3.69 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+000 +6.37434960E+032 -5.21154036E+000 +2.56807193E+004 / ! Mean Error = 1.47 Max Error = 2.58 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+001 +3.70495937E+029 -4.09961562E+000 +2.77769109E+004 / ! Mean Error = 5.83 Max Error = 10.61 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+002 +8.11982388E+011 +1.14429744E+000 +2.19490007E+004 / ! Mean Error = 8.85 Max Error = 15.12 Tmin= 600.00 TMax= 1500.00 C5H81-3+H<=>C2H4+C3H5-S +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +8.82168542E+013 +2.60551393E-001 +1.54403293E+004 / ! Mean Error = 2.26 Max Error = 3.44 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E-001 +2.44990653E+018 -1.00309884E+000 +1.84496680E+004 / ! Mean Error = 1.01 Max Error = 1.54 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+000 +2.81244984E+024 -2.68841186E+000 +2.33261866E+004 / ! Mean Error = 1.49 Max Error = 3.40 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+001 +9.87302431E+023 -2.41108714E+000 +2.62611015E+004 / ! Mean Error = 5.41 Max Error = 9.42 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+002 +1.54016946E+008 +2.29190405E+000 +2.13589630E+004 / ! Mean Error = 8.41 Max Error = 14.86 Tmin= 600.00 TMax= 1500.00 C5H81-3+H=C5H8D14+H +1.00E+00 +1.00E+00 +1.00E+00 PLOG/1.000E-02 1.77E+52 -12.08 25720.0/ PLOG/1.000E-02 2.33E+13 0.29 11850.0/ ! fit btw. 300 and 2000 K with MAE of 0.2%, 0.5% PLOG/1.000E-01 1.26E+30 -4.70 20700.0/ PLOG/1.000E-01 8.52E+08 1.60 11480.0/ ! fit btw. 300 and 2000 K with MAE of 1.7%, 3.6% PLOG/1.000E+00 3.14E+33 -5.47 25640.0/ PLOG/1.000E+00 1.50E+06 2.40 11700.0/ ! fit btw. 300 and 2000 K with MAE of 1.0%, 1.9% PLOG/1.000E+01 5.08E+32 -5.01 29420.0/ PLOG/1.000E+01 1.71E+05 2.54 12180.0/ ! fit btw. 300 and 2000 K with MAE of 2.9%, 8.8% PLOG/1.000E+02 4.07E+31 -4.54 33470.0/ PLOG/1.000E+02 1.11E-01 4.41 11410.0/ ! fit btw. 300 and 2000 K with MAE of 6.4%, 20.3% CC5H9-A=C4H6+CH3 1.154E+09 1.366 28036.848 ! PLOG/1.000E-02 3.29E+12 0.00 29290.0/ ! fit btw. 300 and 500 K with MAE of 9.6%, 15.1% ! PLOG/1.000E-01 3.83E-07 6.23 24370.0/ ! fit btw. 300 and 600 K with MAE of 2.6%, 4.5% PLOG/1.000E+00 1.28E-02 4.65 24880.0/ ! fit btw. 300 and 700 K with MAE of 2.3%, 3.6% PLOG/1.000E+01 7.72E+106 -27.21 88230.0/ PLOG/1.000E+01 1.44E+13 -0.18 28500.0/ ! fit btw. 300 and 900 K with MAE of 0.3%, 0.7% PLOG/1.000E+02 4.27E+24 -3.37 35920.0/ PLOG/1.000E+02 1.39E+17 -1.46 29510.0/ ! fit btw. 300 and 1400 K with MAE of 0.8%, 1.7% !___________________________________________________________________________________________________________ !\REACTIONCLASS: FH_ABSTRACTION !___________________________________________________________________________________________________________ CYC3H5CHCH2+O2=>CVCCJCVC+HO2 +3.60000000E+014 +0.00000000E+000 +5.28740000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H5CHCH2+H=>CVCCJCVC+H2 +2.16000000E+005 +2.66600000E+000 +6.03400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H5CHCH2+O=>CVCCJCVC+OH +5.75000000E+007 +1.85800000E+000 +4.74100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H5CHCH2+OH=>CVCCJCVC+H2O +2.68000000E+006 +2.11000000E+000 +8.34000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H5CHCH2+HO2=>CVCCJCVC+H2O2 +1.64000000E+008 +2.00000000E+000 +2.41060000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CYC3H5CHCH2+CH3=>CVCCJCVC+CH4 +3.49000000E+000 +3.49400000E+000 +7.37000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H81-3+O2<=>CVCCJCVC+HO2 +3.87000000E+001 +3.52000000E+000 +3.62000000E+004 !\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C5H81-3+H<=>CVCCJCVC+H2 +3.39900000E+005 +2.65300000E+000 +4.86869600E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H81-3+O<=>CVCCJCVC+OH +9.68000000E-003 +4.54000000E+000 -2.46980000E+003 !\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING C5H81-3+OH<=>CVCCJCVC+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H81-3+HO2<=>CVCCJCVC+H2O2 +1.72000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C5H81-3+CH3=CVCCJCVC+CH4 +8.99000000E+002 +2.84000000E+000 +5.77000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0213!!DONG 0212, TO DO !DONG 0213!C4H6+H=C4H5-I+H2 9.92E+06 2.320 11566 !WAGNON1@LLNL.GOV! METHOD1 LI JPCA 121 (2017) 7433-7445 !DONG 0213!C4H6+O<=>C4H5-I+OH 1.440E+05 2.610 3.029E+03 !\CWZ ESTIMATED !DONG 0213!C4H6+OH<=>C4H5-I+H2O +1.5400000E+006 +2.0700000E+000 +1.4405800E+003 !\AUTHOR: !\REF: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\COMMENT: !DONG 0213!DUP !DONG 0213!C4H6+OH<=>C4H5-I+H2O +1.6200000E+006 +1.9900000E+000 +2.1499300E+003 !\AUTHOR: !\REF: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\COMMENT: !DONG 0213!DUP !DONG 0213!C4H6+HO2<=>C4H5-I+H2O2 7.510E-03 4.520 1.471E+04 !\CWZ ESTIMATED !DONG 0213!C4H6+CH3=C4H5-I+CH4 5.46E+04 2.547 11858 !HHC APRIL.2010 !! KUKKADAPU1@LLNL.GOV, FROM KUN WANG'S MECHANISM... 8.02E+00 3.230 6461 !ZHOU! ESTIMATE ZHOU COMBUST.FLAME 197 (2018) 423-438 C5H81-3+O2<=>C5H7-13-2+HO2 2.000E+13 0.000 4.980E+04 !\CWZ ESTIMATED C5H81-3+H<=>C5H7-13-2+H2 5.925E+08 1.618 12878.782 !27/05/2019 C5H81-3+O<=>C5H7-13-2+OH 1.440E+05 2.610 3.029E+03 !\CWZ ESTIMATED C5H81-3+OH<=>C5H7-13-2+H2O +1.5400000E+006 +2.0700000E+000 +1.4405800E+003 !\AUTHOR: !\REF: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\COMMENT: DUP C5H81-3+OH<=>C5H7-13-2+H2O +1.6200000E+006 +1.9900000E+000 +2.1499300E+003 !\AUTHOR: !\REF: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\COMMENT: DUP C5H81-3+HO2<=>C5H7-13-2+H2O2 7.510E-03 4.520 1.471E+04 !\CWZ ESTIMATED C5H81-3+CH3=C5H7-13-2+CH4 5.460E+04 2.547 11858 !HHC APRIL.2010 !! KUKKADAPU1@LLNL.GOV, FROM KUN WANG'S MECHANISM... 8.02E+00 3.230 6461 !ZHOU! ESTIMATE ZHOU COMBUST.FLAME 197 (2018) 423-438 C5H81-3+O2<=>C5H7-13-3+HO2 2.000E+13 0.000 4.980E+04 !\CWZ ESTIMATED C5H81-3+H<=>C5H7-13-3+H2 8.523E+08 1.558 13617.613 !27/05/2019 C5H81-3+O<=>C5H7-13-3+OH 1.440E+05 2.610 3.029E+03 !\CWZ ESTIMATED C5H81-3+OH<=>C5H7-13-3+H2O +1.5400000E+006 +2.0700000E+000 +1.4405800E+003 !\AUTHOR: !\REF: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\COMMENT: DUP C5H81-3+OH<=>C5H7-13-3+H2O +1.6200000E+006 +1.9900000E+000 +2.1499300E+003 !\AUTHOR: !\REF: VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318 !\COMMENT: DUP C5H81-3+HO2<=>C5H7-13-3+H2O2 7.510E-03 4.520 1.471E+04 !\CWZ ESTIMATED C5H81-3+CH3=C5H7-13-3+CH4 5.460E+04 2.547 11858 !HHC APRIL.2010 !! KUKKADAPU1@LLNL.GOV, FROM KUN WANG'S MECHANISM... 8.02E+00 3.230 6461 !ZHOU! ESTIMATE ZHOU COMBUST.FLAME 197 (2018) 423-438 ! C5H7-13-2+O2=>C3H5-S+CH2CO+O +1.0400000E-001 +3.8000000E+000 +1.0070000E+004 !\AUTHOR: !\REF:RUTZ ET AL., JPCA, 2011, 115, 1018-1026. PLOG / +1.0000000E-003 +6.7100000E+004 +1.8000000E+000 +5.1600000E+002 / PLOG / +1.0000000E-002 +4.3800000E+007 +1.0000000E+000 +6.8600000E+003 / PLOG / +1.0000000E-001 +1.7700000E+011 -1.0000000E-002 +9.5300000E+003 / PLOG / +1.0000000E+000 +1.0200000E+012 -1.6000000E-001 +1.1530000E+004 / PLOG / +1.0000000E+001 +6.1100000E+007 +1.1600000E+000 +1.1720000E+004 / PLOG / +1.0000000E+002 +1.0400000E-001 +3.8000000E+000 +1.0070000E+004 / C5H7-13-2+O2<=>SC3H5CO+CH2O +2.1900000E+009 +1.0800000E+000 +1.2420000E+004 !\AUTHOR: !\REF:RUTZ ET AL., JPCA, 2011, 115, 1018-1026. PLOG / +1.0000000E-003 +1.5000000E+015 -1.0800000E+000 +3.7700000E+003 / PLOG / +1.0000000E-002 +3.8800000E+018 -2.0500000E+000 +6.0600000E+003 / PLOG / +1.0000000E-001 +6.8500000E+020 -2.6400000E+000 +8.4900000E+003 / PLOG / +1.0000000E+000 +4.5200000E+019 -2.2000000E+000 +9.9900000E+003 / PLOG / +1.0000000E+001 +8.2100000E+015 -1.0000000E+000 +1.1110000E+004 / PLOG / +1.0000000E+002 +2.1900000E+009 +1.0800000E+000 +1.2420000E+004 / C5H7-13-2+O2<=>CH3CHCHO+CH2CO +1.5300000E+006 +1.7100000E+000 +1.4190000E+004 !\AUTHOR: !\REF:RUTZ ET AL., JPCA, 2011, 115, 1018-1026. PLOG / +1.0000000E-003 +3.0900000E+007 +9.1000000E-001 +4.4800000E+003 / PLOG / +1.0000000E-002 +7.4500000E+010 -5.0000000E-002 +6.5600000E+003 / PLOG / +1.0000000E-001 +3.2300000E+014 -1.0600000E+000 +9.3800000E+003 / PLOG / +1.0000000E+000 +7.4000000E+015 -1.3700000E+000 +1.1910000E+004 / PLOG / +1.0000000E+001 +1.8000000E+014 -7.9000000E-001 +1.4000000E+004 / PLOG / +1.0000000E+002 +1.5300000E+006 +1.7100000E+000 +1.4190000E+004 / ! C5H7-13-3+O2=>C2H3+CH3CHCO+O +1.0400000E-001 +3.8000000E+000 +1.0070000E+004 !\AUTHOR: !\REF:RUTZ ET AL., JPCA, 2011, 115, 1018-1026. PLOG / +1.0000000E-003 +6.7100000E+004 +1.8000000E+000 +5.1600000E+002 / PLOG / +1.0000000E-002 +4.3800000E+007 +1.0000000E+000 +6.8600000E+003 / PLOG / +1.0000000E-001 +1.7700000E+011 -1.0000000E-002 +9.5300000E+003 / PLOG / +1.0000000E+000 +1.0200000E+012 -1.6000000E-001 +1.1530000E+004 / PLOG / +1.0000000E+001 +6.1100000E+007 +1.1600000E+000 +1.1720000E+004 / PLOG / +1.0000000E+002 +1.0400000E-001 +3.8000000E+000 +1.0070000E+004 / C5H7-13-3+O2<=>C2H3CHO+CH3CO +2.1900000E+009 +1.0800000E+000 +1.2420000E+004 !\AUTHOR: !\REF:RUTZ ET AL., JPCA, 2011, 115, 1018-1026. PLOG / +1.0000000E-003 +1.5000000E+015 -1.0800000E+000 +3.7700000E+003 / PLOG / +1.0000000E-002 +3.8800000E+018 -2.0500000E+000 +6.0600000E+003 / PLOG / +1.0000000E-001 +6.8500000E+020 -2.6400000E+000 +8.4900000E+003 / PLOG / +1.0000000E+000 +4.5200000E+019 -2.2000000E+000 +9.9900000E+003 / PLOG / +1.0000000E+001 +8.2100000E+015 -1.0000000E+000 +1.1110000E+004 / PLOG / +1.0000000E+002 +2.1900000E+009 +1.0800000E+000 +1.2420000E+004 / C5H7-13-3+O2<=>CH3CHCO+CH2CHO +1.5300000E+006 +1.7100000E+000 +1.4190000E+004 !\AUTHOR: !\REF:RUTZ ET AL., JPCA, 2011, 115, 1018-1026. PLOG / +1.0000000E-003 +3.0900000E+007 +9.1000000E-001 +4.4800000E+003 / PLOG / +1.0000000E-002 +7.4500000E+010 -5.0000000E-002 +6.5600000E+003 / PLOG / +1.0000000E-001 +3.2300000E+014 -1.0600000E+000 +9.3800000E+003 / PLOG / +1.0000000E+000 +7.4000000E+015 -1.3700000E+000 +1.1910000E+004 / PLOG / +1.0000000E+001 +1.8000000E+014 -7.9000000E-001 +1.4000000E+004 / PLOG / +1.0000000E+002 +1.5300000E+006 +1.7100000E+000 +1.4190000E+004 / C5H8D14+O2=CVCCJCVC+HO2 +4.82000000E-001 +4.16000000E+000 +2.99000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H8D14+H<=>CVCCJCVC+H2 +6.58100000E+006 +2.09300000E+000 +3.36787100E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H8D14+O=CVCCJCVC+OH +2.87000000E+007 +1.85800000E+000 +1.72200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H8D14+OH=CVCCJCVC+H2O +1.34000000E+006 +2.11000000E+000 -2.17100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H8D14+HO2=CVCCJCVC+H2O2 +3.37000000E+000 +3.77700000E+000 +3.83600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H8D14+CH3=CVCCJCVC+CH4 +4.20000000E+001 +3.21000000E+000 +3.77000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H8D14+O2<=>C5H7-14-1+HO2 4.000e+013 0.000 62270.0 C5H8D14+O<=>C5H7-14-1+OH 2.400e+011 0.700 8959.0 C5H8D14+OH<=>C5H7-14-1+H2O 7.440e+005 2.369 2502.0 C5H8D14+CH3<=>C5H7-14-1+CH4 2.70e+000 3.500 12850.0 C5H8D14+HO2<=>C5H7-14-1+H2O2 1.91e+003 3.059 20799.0 !___________________________________________________________________________________________________________ !\REACTIONCLASS: \VINYL REACTION PATHWAYS \R+O2<=>PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C5H7-14-1+O2<=>HCO+AC3H5CHO 1.11E+16 -1.48 6906.0 !KUKKADAPU1@LLNL.GOV, ANALOGIES FRM CHEN&GOLDSMITH, JPCA, 2017, 121(48),9173-9184 PLOG/1.000E-02 3.03E+18 -1.90 2187.0/ ! fit btw. 500 and 2200 K with MAE of 2.1%, 7.2% PLOG/1.000E-01 3.05E+18 -1.90 2186.0/ ! fit btw. 500 and 2200 K with MAE of 2.1%, 7.2% PLOG/1.000E+00 1.50E+19 -2.10 2712.0/ ! fit btw. 500 and 2200 K with MAE of 1.6%, 5.9% PLOG/1.000E+01 1.49E+22 -2.90 5752.0/ ! fit btw. 500 and 2200 K with MAE of 3.3%, 16.4% PLOG/1.000E+02 1.32E+21 -2.49 8439.0/ ! fit btw. 500 and 2200 K with MAE of 7.9%, 23.8% C5H7-14-1+O2=>H+CO+AC3H5CHO 1.11E+16 -1.48 6906.0 !KUKKADAPU1@LLNL.GOV, ANALOGIES FRM CHEN&GOLDSMITH, JPCA, 2017, 121(48),9173-9184 PLOG/1.000E-02 7.06E+18 -1.90 2187.0/ ! fit btw. 500 and 2200 K with MAE of 2.1%, 7.2% PLOG/1.000E-01 7.11E+18 -1.90 2186.0/ ! fit btw. 500 and 2200 K with MAE of 2.1%, 7.2% PLOG/1.000E+00 3.50E+19 -2.10 2712.0/ ! fit btw. 500 and 2200 K with MAE of 1.6%, 5.9% PLOG/1.000E+01 3.47E+22 -2.90 5752.0/ ! fit btw. 500 and 2200 K with MAE of 3.3%, 16.4% PLOG/1.000E+02 3.08E+21 -2.49 8439.0/ ! fit btw. 500 and 2200 K with MAE of 7.9%, 23.8% ! !C5H7-14-1+O2<=>CCVCCJCO+O 1.60E+12 0.15 4205.0 !PLOG/ 1.000E-02 7.16E+20 -2.67 6742.0/ !PLOG/ 1.000E-02 1.24E+10 0.62 -277.6/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2% !PLOG/ 1.000E-01 7.02E+20 -2.67 6713.0/ !PLOG/ 1.000E-01 1.29E+10 0.62 -247.7/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2% !PLOG/ 3.160E-01 8.97E+20 -2.70 6724.0/ !PLOG/ 3.160E-01 1.51E+10 0.60 -162.5/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2% !PLOG/ 1.000E+00 6.45E+20 -2.65 6489.0/ !PLOG/ 1.000E+00 1.84E+10 0.58 38.4/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.2% !PLOG/ 3.160E+00 4.09E+20 -2.53 6406.0/ !PLOG/ 3.160E+00 8.86E+09 0.67 248.0/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.1% !PLOG/ 1.000E+01 1.60E+23 -3.22 8697.0/ !PLOG/ 1.000E+01 6.67E+09 0.72 778.1/ ! fit btw. 400 and 2200 K with MAE of 0.1%, 0.3% !PLOG/ 3.160E+01 2.85E+25 -3.77 11530.0/ !PLOG/ 3.160E+01 1.43E+09 0.92 1219.0/ ! fit btw. 400 and 2200 K with MAE of 0.3%, 0.9% !PLOG/ 1.000E+02 9.28E+25 -3.80 13910.0/ !PLOG/ 1.000E+02 7.14E+07 1.28 1401.0/ ! fit btw. 400 and 2200 K with MAE of 0.7%, 2.3% C5H7-14-1+O2<=>C5H7-14-1O2 4.07E+27 -4.67 5222.0 !\AUTHOR: SD !\REF:C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A PLOG/ 1.000E-02 1.55E+24 -5.45 9662.0/ PLOG/ 1.000E-02 1.78E-09 4.15 -4707.0/ ! fit btw. 400 and 1250 K with MAE of 0.4%, 1.2% PLOG/ 1.000E-01 3.48E+56 -15.01 19160.0/ PLOG/ 1.000E-01 2.36E+22 -4.52 2839.0/ ! fit btw. 400 and 1350 K with MAE of 0.2%, 0.5% PLOG/ 3.160E-01 1.25E+64 -16.97 21290.0/ PLOG/ 3.160E-01 2.00E+26 -5.43 2725.0/ ! fit btw. 400 and 1450 K with MAE of 0.2%, 0.6% PLOG/ 1.000E+00 3.34E+61 -15.79 20150.0/ PLOG/ 1.000E+00 6.13E+28 -5.89 3154.0/ ! fit btw. 400 and 1550 K with MAE of 0.2%, 1.1% PLOG/ 3.160E+00 7.34E+53 -13.11 17300.0/ PLOG/ 3.160E+00 2.14E+29 -5.80 3520.0/ ! fit btw. 400 and 1650 K with MAE of 0.3%, 1.5% PLOG/ 1.000E+01 4.16E+48 -11.21 16000.0/ PLOG/ 1.000E+01 3.48E+28 -5.37 3636.0/ ! fit btw. 400 and 1750 K with MAE of 0.4%, 1.9% PLOG/ 3.160E+01 2.33E+43 -9.38 14810.0/ PLOG/ 3.160E+01 3.32E+27 -4.95 3610.0/ ! fit btw. 400 and 1900 K with MAE of 0.6%, 2.5% PLOG/ 1.000E+02 3.41E+39 -8.04 14360.0/ PLOG/ 1.000E+02 1.03E+27 -4.72 3680.0/ ! fit btw. 400 and 2100 K with MAE of 0.9%, 3.1% C5H7-14-1O2<=>AC3H5CHO+HCO 1.19E+20 -2.290 30170 !WAGNON1@LLNL.GOV! AS C2H3OO=CH2O+HCO GOLDSMITH J.PHYS.CHEM.A 119 (2015) 7766-7779 PLOG/ 1.00E-02 1.66E+174 -55.520 60320 / PLOG/ 1.00E-02 2.27E+35 -7.970 31280 / ! FIT BTW. 400 AND 1250 K WITH MAE OF 1.5%, 4.0% PLOG/ 1.00E-01 9.03E+66 -17.250 48120 / PLOG/ 1.00E-01 2.08E+26 -4.960 28780 / ! FIT BTW. 400 AND 1350 K WITH MAE OF 0.4%, 1.1% PLOG/ 3.16E-01 1.82E+43 -9.870 37960 / PLOG/ 3.16E-01 1.45E+20 -3.080 26630 / ! FIT BTW. 400 AND 1450 K WITH MAE OF 1.0%, 1.8% PLOG/ 1.00E+00 8.64E+33 -6.880 34370 / PLOG/ 1.00E+00 1.06E+130 -39.380 54700 / ! FIT BTW. 400 AND 1550 K WITH MAE OF 1.2%, 3.2% PLOG/ 3.16E+00 7.29E+171 -43.530 191900 / PLOG/ 3.16E+00 2.35E+34 -6.870 35700 / ! FIT BTW. 550 AND 1650 K WITH MAE OF 0.9%, 4.4% PLOG/ 1.00E+01 1.03E+32 -6.060 35500 / PLOG/ 1.00E+01 2.18E+175 -53.780 68500 / ! FIT BTW. 450 AND 1750 K WITH MAE OF 2.6%, 13.6% PLOG/ 3.16E+01 1.85E+34 -6.570 38510 / PLOG/ 3.16E+01 1.07E+185 -54.220 88990 / ! FIT BTW. 550 AND 1900 K WITH MAE OF 2.0%, 5.4% PLOG/ 1.00E+02 5.70E+29 -5.190 36800 / PLOG/ 1.00E+02 4.68E+02 1.810 18100 / ! FIT BTW. 400 AND 2100 K WITH MAE OF 4.6%, 10.6% C5H7-14-1O2=>AC3H5CHO+H+CO 1.19E+20 -2.290 30170 !WAGNON1@LLNL.GOV! AS C2H3OO=>CH2O+H+CO GOLDSMITH J.PHYS.CHEM.A 119 (2015) 7766-7779 PLOG/ 1.00E-02 3.88E+174 -55.520 60320 / PLOG/ 1.00E-02 5.29E+35 -7.970 31280 / ! FIT BTW. 400 AND 1250 K WITH MAE OF 1.5%, 4.0% PLOG/ 1.00E-01 2.11E+67 -17.250 48120 / PLOG/ 1.00E-01 4.85E+26 -4.960 28780 / ! FIT BTW. 400 AND 1350 K WITH MAE OF 0.4%, 1.1% PLOG/ 3.16E-01 4.26E+43 -9.870 37960 / PLOG/ 3.16E-01 3.37E+20 -3.080 26630 / ! FIT BTW. 400 AND 1450 K WITH MAE OF 1.0%, 1.8% PLOG/ 1.00E+00 2.02E+34 -6.880 34370 / PLOG/ 1.00E+00 2.46E+130 -39.380 54700 / ! FIT BTW. 400 AND 1550 K WITH MAE OF 1.2%, 3.2% PLOG/ 3.16E+00 1.70E+172 -43.530 191900 / PLOG/ 3.16E+00 5.49E+34 -6.870 35700 / ! FIT BTW. 550 AND 1650 K WITH MAE OF 0.9%, 4.4% PLOG/ 1.00E+01 2.40E+32 -6.060 35500 / PLOG/ 1.00E+01 5.09E+175 -53.780 68500 / ! FIT BTW. 450 AND 1750 K WITH MAE OF 2.6%, 13.6% PLOG/ 3.16E+01 4.32E+34 -6.570 38510 / PLOG/ 3.16E+01 2.49E+185 -54.220 88990 / ! FIT BTW. 550 AND 1900 K WITH MAE OF 2.0%, 5.4% PLOG/ 1.00E+02 1.33E+30 -5.190 36800 / PLOG/ 1.00E+02 1.09E+03 1.810 18100 / ! FIT BTW. 400 AND 2100 K WITH MAE OF 4.6%, 10.6% !C5H7-14-1O2<=>CCVCCJCO+O 1.22E+29 -4.71 42340.0 !PLOG/ 1.000E-02 2.70E+180 -48.19 169300.0/ !PLOG/ 1.000E-02 1.47E+30 -6.64 41110.0/ ! fit btw. 400 and 1250 K with MAE of 0.9%, 2.1% !PLOG/ 1.000E-01 3.90E+38 -8.69 42770.0/ !PLOG/ 1.000E-01 9.65E-12 5.96 22890.0/ ! fit btw. 400 and 1350 K with MAE of 0.6%, 1.5% !PLOG/ 3.160E-01 4.57E+47 -11.21 47050.0/ !PLOG/ 3.160E-01 3.95E+22 -3.71 36270.0/ ! fit btw. 400 and 1450 K with MAE of 0.9%, 1.8% !PLOG/ 1.000E+00 7.62E+81 -21.28 65080.0/ !PLOG/ 1.000E+00 2.39E+33 -6.62 41280.0/ ! fit btw. 400 and 1550 K with MAE of 0.6%, 1.9% !PLOG/ 3.160E+00 1.86E+68 -16.83 60680.0/ !PLOG/ 3.160E+00 6.37E+31 -5.96 41260.0/ ! fit btw. 400 and 1650 K with MAE of 0.6%, 2.1% !PLOG/ 1.000E+01 2.02E+55 -12.69 55840.0/ !PLOG/ 1.000E+01 2.13E+29 -5.10 40710.0/ ! fit btw. 400 and 1750 K with MAE of 0.7%, 2.3% !PLOG/ 3.160E+01 1.11E+53 -11.79 56690.0/ !PLOG/ 3.160E+01 4.66E+27 -4.50 40530.0/ ! fit btw. 400 and 1900 K with MAE of 0.9%, 3.1% !PLOG/ 1.000E+02 4.30E+48 -10.31 56090.0/ !PLOG/ 1.000E+02 5.99E+25 -3.85 40120.0/ ! fit btw. 400 and 2100 K with MAE of 1.2%, 3.3% !___________________________________________________________________________________________________________ !\REACTIONCLASS: F_ALLYLIC_HO2-ADDITION !___________________________________________________________________________________________________________ CVCCJCVC+HO2=CVCCVCCOJ+OH +2.41000000E+017 -1.22800000E+000 +7.79800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +3.99000000E+009 +7.83000000E-001 -2.33000000E+003 / PLOG / +1.00000000E+000 +5.00000000E+012 -8.70000000E-002 -1.10000000E+001 / PLOG / +1.00000000E+001 +8.00000000E+017 -1.50300000E+000 +4.82400000E+003 / PLOG / +1.00000000E+002 +2.41000000E+017 -1.22800000E+000 +7.79800000E+003 / CVCCJCVC+HO2=CVCC(OJ)CVC+OH +2.41000000E+017 -1.22800000E+000 +7.79800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +3.99000000E+009 +7.83000000E-001 -2.33000000E+003 / PLOG / +1.00000000E+000 +5.00000000E+012 -8.70000000E-002 -1.10000000E+001 / PLOG / +1.00000000E+001 +8.00000000E+017 -1.50300000E+000 +4.82400000E+003 / PLOG / +1.00000000E+002 +2.41000000E+017 -1.22800000E+000 +7.79800000E+003 / CVCCVCCOJ=CVCCVCCVO+H +2.62000000E+025 -3.76300000E+000 +2.31650000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +2.14000000E+016 -1.92400000E+000 +1.59690000E+004 / PLOG / +1.00000000E+000 +5.85000000E+017 -2.09100000E+000 +1.67470000E+004 / PLOG / +1.00000000E+001 +2.56000000E+022 -3.17200000E+000 +1.99510000E+004 / PLOG / +1.00000000E+002 +2.62000000E+025 -3.76300000E+000 +2.31650000E+004 / CJVCCVO+C2H3=CVCCVCCVO +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H5-N+HCO=CVCCVCCVO +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CVCCVCCOJ=C4H5-N+CH2O +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / CVCC(OJ)CVC=C2H3CHO+C2H3 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / CVCCJCVC+O=CVCCVCCVO+H +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \C5H81-3\C5H8D14\CYC3H5CHCH2 !TODO! !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O<=>PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C5H91-3+O<=>NC53ONE-1+H +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING C5H91-3+O<=>C2H3CHO+C2H5 +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING C5H92-4+O<=>NC52ONE-3+H +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING C5H92-4+O<=>SC3H5CHO+CH3 +6.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ C5H91-3+OH=>NC53ONE-1+H+H +1.60000000E+020 -1.56000000E+000 +2.63300000E+004 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING PLOG / +1.00000000E-001 +5.30000000E+037 -6.71000000E+000 +2.93060000E+004 / PLOG / +1.00000000E+000 +4.20000000E+032 -5.16000000E+000 +3.01260000E+004 / PLOG / +1.00000000E+001 +1.60000000E+020 -1.56000000E+000 +2.63300000E+004 / C5H92-4+OH=>NC52ONE-3+H+H +1.60000000E+020 -1.56000000E+000 +2.63300000E+004 !\Author: WARNING !\Ref: TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !\Comment: WARNING PLOG / +1.00000000E-001 +5.30000000E+037 -6.71000000E+000 +2.93060000E+004 / PLOG / +1.00000000E+000 +4.20000000E+032 -5.16000000E+000 +3.01260000E+004 / PLOG / +1.00000000E+001 +1.60000000E+020 -1.56000000E+000 +2.63300000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: ALLYLIC_RADICAL+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C5H91-3+HO2<=>C5H9O1-3+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C5H91-3+HO2<=>NC53ONE-1+H2O +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+000 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +6.35000000E+001 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +6.05000000E+005 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +3.10000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 / C5H91-3+HO2<=>C5H9O2-1+OH +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.88500000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.46500000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / C5H91-3+HO2<=>C4H7CHO-2+H2O +2.53500000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +5.45000000E-001 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +3.17500000E+001 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +3.02500000E+005 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +1.55000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +2.53500000E-005 +4.59000000E+000 +9.27500000E+002 / C5H92-4+HO2<=>C5H9O2-4+OH +3.28000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +2.04000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +9.96000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +1.55000000E+018 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +5.86000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +3.28000000E+004 +2.74000000E+000 +1.14440000E+003 / C5H92-4+HO2<=>NC52ONE-3+H2O +1.01400000E-004 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +2.18000000E+000 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +1.27000000E+002 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +1.21000000E+006 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +6.20000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +1.01400000E-004 +4.59000000E+000 +9.27500000E+002 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C5H9O1-3<=>C2H3CHO+C2H5 +5.51000000E+022 -2.76000000E+000 +1.39800000E+004 !\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING C5H9O1-3<=>C2H5CHO+C2H3 +8.52000000E+025 -3.61000000E+000 +2.38634000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325-3346 !\Comment: WARNING C5H9O2-1<=>CH2O+C4H71-1 +8.52000000E+025 -3.61000000E+000 +2.78634000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325-3346 !\Comment: WARNING C5H9O2-1<=>C4H7CHO-2+H +2.57000000E+020 -2.06000000E+000 +2.20401000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325-3346 !\Comment: WARNING C5H9O2-4<=>SC3H5CHO+CH3 +4.38000000E+016 -8.90000000E-001 +1.65300000E+004 !\Author: WARNING !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: WARNING C5H9O2-4<=>CH3CHO+C3H5-S +8.52000000E+025 -3.61000000E+000 +2.38634000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325-3346 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: VINYLREACTIONPATHWAYS\R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C5H91-1+O2<=>HCO+NC3H7CHO +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.03000000E+018 -1.90000000E+000 +2.18700000E+003 / PLOG / +1.00000000E-001 +3.05000000E+018 -1.90000000E+000 +2.18600000E+003 / PLOG / +1.00000000E+000 +1.50000000E+019 -2.10000000E+000 +2.71200000E+003 / PLOG / +1.00000000E+001 +1.49000000E+022 -2.90000000E+000 +5.75200000E+003 / PLOG / +1.00000000E+002 +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 / C5H91-1+O2=>H+CO+NC3H7CHO +3.08000000E+021 -2.49000000E+000 +8.43900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.06000000E+018 -1.90000000E+000 +2.18700000E+003 / PLOG / +1.00000000E-001 +7.11000000E+018 -1.90000000E+000 +2.18600000E+003 / PLOG / +1.00000000E+000 +3.50000000E+019 -2.10000000E+000 +2.71200000E+003 / PLOG / +1.00000000E+001 +3.47000000E+022 -2.90000000E+000 +5.75200000E+003 / PLOG / +1.00000000E+002 +3.08000000E+021 -2.49000000E+000 +8.43900000E+003 / C5H91-1+O2<=>PC4H8CHO-1+O +9.28000000E+025 -3.80000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.16000000E+020 -2.67000000E+000 +6.74200000E+003 / PLOG / +1.00000000E-002 +1.24000000E+010 +6.20000000E-001 -2.77600000E+002 / PLOG / +1.00000000E-001 +7.02000000E+020 -2.67000000E+000 +6.71300000E+003 / PLOG / +1.00000000E-001 +1.29000000E+010 +6.20000000E-001 -2.47700000E+002 / PLOG / +3.16000000E-001 +8.97000000E+020 -2.70000000E+000 +6.72400000E+003 / PLOG / +3.16000000E-001 +1.51000000E+010 +6.00000000E-001 -1.62500000E+002 / PLOG / +1.00000000E+000 +6.45000000E+020 -2.65000000E+000 +6.48900000E+003 / PLOG / +1.00000000E+000 +1.84000000E+010 +5.80000000E-001 +3.84000000E+001 / PLOG / +3.16000000E+000 +4.09000000E+020 -2.53000000E+000 +6.40600000E+003 / PLOG / +3.16000000E+000 +8.86000000E+009 +6.70000000E-001 +2.48000000E+002 / PLOG / +1.00000000E+001 +1.60000000E+023 -3.22000000E+000 +8.69700000E+003 / PLOG / +1.00000000E+001 +6.67000000E+009 +7.20000000E-001 +7.78100000E+002 / PLOG / +3.16000000E+001 +2.85000000E+025 -3.77000000E+000 +1.15300000E+004 / PLOG / +3.16000000E+001 +1.43000000E+009 +9.20000000E-001 +1.21900000E+003 / PLOG / +1.00000000E+002 +9.28000000E+025 -3.80000000E+000 +1.39100000E+004 / PLOG / +1.00000000E+002 +7.14000000E+007 +1.28000000E+000 +1.40100000E+003 / C5H91-2+O2<=>CH2O+NC3H7CO +9.27000000E+021 -2.74000000E+000 +9.36400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.13000000E+020 -2.57000000E+000 +2.36600000E+003 / PLOG / +1.00000000E-001 +5.55000000E+020 -2.61000000E+000 +2.45800000E+003 / PLOG / +3.16000000E-001 +2.55000000E+021 -2.79000000E+000 +2.97400000E+003 / PLOG / +1.00000000E+000 +9.03000000E+022 -3.21000000E+000 +4.29600000E+003 / PLOG / +3.16000000E+000 +7.37000000E+024 -3.73000000E+000 +6.25900000E+003 / PLOG / +1.00000000E+001 +1.36000000E+025 -3.76000000E+000 +7.61400000E+003 / PLOG / +3.16000000E+001 +9.70000000E+024 -3.66000000E+000 +9.23200000E+003 / PLOG / +1.00000000E+002 +9.27000000E+021 -2.74000000E+000 +9.36400000E+003 / C5H92-2+O2=>C2H3COCH3+CH3+O +9.00000000E+015 -1.11000000E+000 +1.04300000E+004 !\Author: SD !\Ref: ANALOGY FROM CHEN&GOLDSMITH, JPCA, 2017, 121(48),9173-9184 !\Comment: WARNING PLOG / +1.00000000E-002 +1.49000000E+011 +6.00000000E-002 +2.25800000E+003 / PLOG / +1.00000000E-001 +3.09000000E+011 -3.00000000E-002 +2.51700000E+003 / PLOG / +3.16000000E-001 +1.35000000E+012 -2.10000000E-001 +3.04300000E+003 / PLOG / +1.00000000E+000 +2.91000000E+013 -5.70000000E-001 +4.18200000E+003 / PLOG / +3.16000000E+000 +2.51000000E+015 -1.10000000E+000 +5.99600000E+003 / PLOG / +1.00000000E+001 +1.49000000E+017 -1.57000000E+000 +8.09600000E+003 / PLOG / +3.16000000E+001 +4.62000000E+017 -1.65000000E+000 +9.78700000E+003 / PLOG / +1.00000000E+002 +9.00000000E+015 -1.11000000E+000 +1.04300000E+004 / C5H92-2+O2<=>CH3CO+C2H5CHO +9.27000000E+021 -2.74000000E+000 +9.36400000E+003 !\Author: SD !\Ref: ANALOGY FROM CHEN&GOLDSMITH, JPCA, 2017, 121(48),9173-9184 !\Comment: WARNING PLOG / +1.00000000E-002 +4.13000000E+020 -2.57000000E+000 +2.36600000E+003 / PLOG / +1.00000000E-001 +5.55000000E+020 -2.61000000E+000 +2.45800000E+003 / PLOG / +3.16000000E-001 +2.55000000E+021 -2.79000000E+000 +2.97400000E+003 / PLOG / +1.00000000E+000 +9.03000000E+022 -3.21000000E+000 +4.29600000E+003 / PLOG / +3.16000000E+000 +7.37000000E+024 -3.73000000E+000 +6.25900000E+003 / PLOG / +1.00000000E+001 +1.36000000E+025 -3.76000000E+000 +7.61400000E+003 / PLOG / +3.16000000E+001 +9.70000000E+024 -3.66000000E+000 +9.23200000E+003 / PLOG / +1.00000000E+002 +9.27000000E+021 -2.74000000E+000 +9.36400000E+003 / C5H92-3+O2=>CH3CHCO+C2H5+O +9.00000000E+015 -1.11000000E+000 +1.04300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.49000000E+011 +6.00000000E-002 +2.25800000E+003 / PLOG / +1.00000000E-001 +3.09000000E+011 -3.00000000E-002 +2.51700000E+003 / PLOG / +3.16000000E-001 +1.35000000E+012 -2.10000000E-001 +3.04300000E+003 / PLOG / +1.00000000E+000 +2.91000000E+013 -5.70000000E-001 +4.18200000E+003 / PLOG / +3.16000000E+000 +2.51000000E+015 -1.10000000E+000 +5.99600000E+003 / PLOG / +1.00000000E+001 +1.49000000E+017 -1.57000000E+000 +8.09600000E+003 / PLOG / +3.16000000E+001 +4.62000000E+017 -1.65000000E+000 +9.78700000E+003 / PLOG / +1.00000000E+002 +9.00000000E+015 -1.11000000E+000 +1.04300000E+004 / C5H92-3+O2<=>CH3CHO+C2H5CO +9.27000000E+021 -2.74000000E+000 +9.36400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.13000000E+020 -2.57000000E+000 +2.36600000E+003 / PLOG / +1.00000000E-001 +5.55000000E+020 -2.61000000E+000 +2.45800000E+003 / PLOG / +3.16000000E-001 +2.55000000E+021 -2.79000000E+000 +2.97400000E+003 / PLOG / +1.00000000E+000 +9.03000000E+022 -3.21000000E+000 +4.29600000E+003 / PLOG / +3.16000000E+000 +7.37000000E+024 -3.73000000E+000 +6.25900000E+003 / PLOG / +1.00000000E+001 +1.36000000E+025 -3.76000000E+000 +7.61400000E+003 / PLOG / +3.16000000E+001 +9.70000000E+024 -3.66000000E+000 +9.23200000E+003 / PLOG / +1.00000000E+002 +9.27000000E+021 -2.74000000E+000 +9.36400000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C5H91-3+O2<=>C5H81-3+HO2 +3.27600000E-007 +5.42500000E+000 +7.58200000E+003 !\Author: WARNING !\Ref: DONTGEN, MALTE, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A(2019). !\Comment: WARNING C5H92-4+O2<=>C5H81-3+HO2 +6.36000000E-003 +4.83000000E+000 +1.26385920E+004 !\Author: WARNING !\Ref: DIRECT CALCULATION FROM THE STATED AUTHOR !\Comment: WARNING C5H91-4+O2<=>C5H81-3+HO2 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !JET SURF 2.0, ADD 2505 KWZ !\Comment: WARNING C5H92-5+O2<=>C5H81-3+HO2 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !JET SURF 2.0, ADD 2505 KWZ !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYS\QOOH<=>CYCETH !___________________________________________________________________________________________________________ C5H81OOH4-3+HO2<=>C5H81-3,4OOH +1.44000000E+032 -6.01000000E+000 +6.05360000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.91000000E+031 -7.23000000E+000 +1.33620000E+003 / PLOG / +1.00000000E-001 +6.31000000E+042 -1.03000000E+001 +5.56890000E+003 / PLOG / +1.00000000E+000 +1.03000000E+045 -1.06000000E+001 +7.85150000E+003 / PLOG / +1.00000000E+001 +2.79000000E+037 -7.92000000E+000 +6.49790000E+003 / PLOG / +1.00000000E+002 +1.44000000E+032 -6.01000000E+000 +6.05360000E+003 / C5H81OOH4-3+HO2<=>C5H81O-3-4OOH+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C5H81-3,4OOH<=>C5H81O-3-4OOH+OH +1.28000000E+027 -3.61000000E+000 +4.63331000E+004 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.49000000E+058 -1.39000000E+001 +5.42669000E+004 / PLOG / +1.00000000E-001 +1.80000000E+054 -1.24000000E+001 +5.41938000E+004 / PLOG / +1.00000000E+000 +3.36000000E+046 -9.81000000E+000 +5.24685000E+004 / PLOG / +1.00000000E+001 +2.39000000E+036 -6.54000000E+000 +4.94290000E+004 / PLOG / +1.00000000E+002 +1.28000000E+027 -3.61000000E+000 +4.63331000E+004 / C5H81-3,5OOH<=>C5H81O-3-5OOH+OH +1.28000000E+027 -3.61000000E+000 +4.63331000E+004 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.49000000E+058 -1.39000000E+001 +5.42669000E+004 / PLOG / +1.00000000E-001 +1.80000000E+054 -1.24000000E+001 +5.41938000E+004 / PLOG / +1.00000000E+000 +3.36000000E+046 -9.81000000E+000 +5.24685000E+004 / PLOG / +1.00000000E+001 +2.39000000E+036 -6.54000000E+000 +4.94290000E+004 / PLOG / +1.00000000E+002 +1.28000000E+027 -3.61000000E+000 +4.63331000E+004 / C5H82OOH1-4+HO2<=>C5H82-4,5OOH +1.44000000E+032 -6.01000000E+000 +6.05360000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.91000000E+031 -7.23000000E+000 +1.33620000E+003 / PLOG / +1.00000000E-001 +6.31000000E+042 -1.03000000E+001 +5.56890000E+003 / PLOG / +1.00000000E+000 +1.03000000E+045 -1.06000000E+001 +7.85150000E+003 / PLOG / +1.00000000E+001 +2.79000000E+037 -7.92000000E+000 +6.49790000E+003 / PLOG / +1.00000000E+002 +1.44000000E+032 -6.01000000E+000 +6.05360000E+003 / C5H82OOH1-4+HO2<=>C5H82O-4-5OOH+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C5H82OOH1-4+HO2<=>C5H82KET45+H2O +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.09000000E+000 +3.01000000E+000 -3.42110000E+003 / PLOG / +1.00000000E-001 +6.35000000E+001 +2.50000000E+000 -2.34140000E+003 / PLOG / +1.00000000E+000 +6.05000000E+005 +1.39000000E+000 +5.95100000E+002 / PLOG / +1.00000000E+001 +3.10000000E+005 +1.59000000E+000 +2.67760000E+003 / PLOG / +1.00000000E+002 +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 / C5H82-4,5OOH<=>C5H82O-4-5OOH+OH +1.28000000E+027 -3.61000000E+000 +4.63331000E+004 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.49000000E+058 -1.39000000E+001 +5.42669000E+004 / PLOG / +1.00000000E-001 +1.80000000E+054 -1.24000000E+001 +5.41938000E+004 / PLOG / +1.00000000E+000 +3.36000000E+046 -9.81000000E+000 +5.24685000E+004 / PLOG / +1.00000000E+001 +2.39000000E+036 -6.54000000E+000 +4.94290000E+004 / PLOG / +1.00000000E+002 +1.28000000E+027 -3.61000000E+000 +4.63331000E+004 / C5H82-4,5OOH<=>C5H82KET45+H2O +1.48000000E+016 -1.12000000E+000 +4.59493000E+004 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.99000000E+050 -1.27000000E+001 +5.35319000E+004 / PLOG / +1.00000000E-001 +4.72000000E+047 -1.15000000E+001 +5.43609000E+004 / PLOG / +1.00000000E+000 +1.50000000E+040 -8.84000000E+000 +5.31792000E+004 / PLOG / +1.00000000E+001 +2.54000000E+028 -5.00000000E+000 +4.99194000E+004 / PLOG / +1.00000000E+002 +1.48000000E+016 -1.12000000E+000 +4.59493000E+004 / C5H82OOH1-4+HO2<=>C5H82-1,4OOH +1.44000000E+032 -6.01000000E+000 +6.05360000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.91000000E+031 -7.23000000E+000 +1.33620000E+003 / PLOG / +1.00000000E-001 +6.31000000E+042 -1.03000000E+001 +5.56890000E+003 / PLOG / +1.00000000E+000 +1.03000000E+045 -1.06000000E+001 +7.85150000E+003 / PLOG / +1.00000000E+001 +2.79000000E+037 -7.92000000E+000 +6.49790000E+003 / PLOG / +1.00000000E+002 +1.44000000E+032 -6.01000000E+000 +6.05360000E+003 / C5H82OOH1-4+HO2<=>C5H82O-4-1OOH+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C5H82-1,4OOH<=>C5H82O-4-1OOH+OH +1.28000000E+027 -3.61000000E+000 +4.63331000E+004 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.49000000E+058 -1.39000000E+001 +5.42669000E+004 / PLOG / +1.00000000E-001 +1.80000000E+054 -1.24000000E+001 +5.41938000E+004 / PLOG / +1.00000000E+000 +3.36000000E+046 -9.81000000E+000 +5.24685000E+004 / PLOG / +1.00000000E+001 +2.39000000E+036 -6.54000000E+000 +4.94290000E+004 / PLOG / +1.00000000E+002 +1.28000000E+027 -3.61000000E+000 +4.63331000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: CH2CYC3H4CH3<=>WELLS/PRODUCTS !___________________________________________________________________________________________________________ C5H81-3+OH<=>CH2O+C4H71-3 +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C5H81-3+OH<=>C2H3CHO+C2H5 +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C5H81-3+OH<=>CH3CHO+C3H5-S +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C5H81-3\C5H8D14\CYC3H5CHCH2!TODO! !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CC5H10\BC5H10 !\MECHCOMMENTS: KPS, 22 / 07 / 2015 REACTION CLASS \E_RADICAL_BETA_SCISSION IS EMPTY !\MECHCOMMENTS: KPS, 22 / 07 / 2015 WHEN COMBINING JBS PENTANE WITH CWS ISO-BUTENE KPS NOTICED THAT BOTH MECAHNISMS HAVE COMMON REACTIONS !\MECHCOMMENTS: FOR AC5H10 AND BOTH AUTHORS ARE USING DIFFERENT KINETIC PARAMETERS. THIS WILL HAVE TO BE DISCUSSED !\MECHCOMMENTS: I HAVE COMBINED JOHNS AC5H10 REACTIONS WITH CWS AND SEPERATED THEM INTO THEIR REACTION CLASSES MEANING THAT SOME REACTIONS !\MECHCOMMENTS: HAVE BEEN REMOVED FROM THIS SUBMECHANISM. EACH RATE CONSTANT IS COMMENTED !\MECHCOMMENTS: SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" AT THE TOP OF THE AC5H10 SUBMECH. IT LOOKS LIKE CWS KINETICS ARE MUCH MORE DETAILED. !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ BC5H10<=>C4H72-2+CH3 2.40000E+023 -1.9260000E+000 +1.0140000E+005 !SN !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING BC5H10=IC4H7-I1+CH3 4.3E+64 -13.400 135000.0 !SN DUP BC5H10=IC4H7-I1+CH3 14.6E+38 -6.700 108740.0 !SN DUP C4H71-3+CH3(+M)<=>CC5H10(+M) +1.00000000E+014 -3.20000000E-001 -2.62300000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +3.91000000E+060 -1.28100000E+001 +6.25000000E+003 / TROE / +1.04000000E-001 +1.60600000E+003 +6.00000000E+004 +6.11800000E+003 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / CC5H10=IC3H7+C2H3 +2.15000000E+064 -1.33700000E+001 +1.34540000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.88000000E+078 -1.87200000E+001 +1.29850000E+005 / PLOG / +1.00000000E-002 +1.69000000E+059 -1.36100000E+001 +1.13290000E+005 / PLOG / +1.00000000E-001 +8.74000000E+076 -1.78900000E+001 +1.31540000E+005 / PLOG / +1.00000000E-001 +2.00000000E+060 -1.36600000E+001 +1.14890000E+005 / PLOG / +1.00000000E+000 +5.80000000E+075 -1.71700000E+001 +1.34430000E+005 / PLOG / +1.00000000E+000 +6.70000000E+054 -1.17900000E+001 +1.13840000E+005 / PLOG / +1.00000000E+001 +8.12000000E+071 -1.57500000E+001 +1.35960000E+005 / PLOG / +1.00000000E+001 +1.06000000E+047 -9.27000000E+000 +1.11510000E+005 / PLOG / +1.00000000E+002 +2.15000000E+064 -1.33700000E+001 +1.34540000E+005 / PLOG / +1.00000000E+002 +7.29000000E+038 -6.70000000E+000 +1.08740000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ CC5H10+OH<=>CC5H9-A+H2O +1.40000000E+008 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! CC5H10+HO2<=>CC5H9-A+H2O2 +2.89200000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! CC5H10+CH3<=>CC5H9-A+CH4 +4.50000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: SN !\Ref: ALKANE RATE RULE !\Comment: WARNING !CC5H10+CH3=CC5H9-B+CH4 7.39E-01 3.500 3675 !! !! KUKKADAPU1@LLNL.GOV, REDUCED EA BY 1KCAL AS IT IS A WEAKER H BONDWAGNON1@LLNL.GOV! A*0.33(DEG), E-1KCAL/MOL FOR WEAKER BDE, AS C3H6+CH3=C3H5-A+CH4 TSANG J.PHYS.CHEM.REF.DATA 20 (1991) 221-274 CC5H10+CH3=CC5H9-B+CH4 3.33E+02 2.92 4370!SN CC5H10+CH3O<=>CC5H9-A+CH3OH +4.35000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! CC5H10+CH3O2<=>CC5H9-A+CH3O2H +2.89200000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! BC5H10+OH<=>AC5H9-C+H2O +6.24000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! BC5H10+HO2<=>AC5H9-C+H2O2 +1.92800000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! BC5H10+CH3<=>AC5H9-C+CH4 +1.11000000E+002 +3.27000000E+000 +7.15000000E+003 !\Author: SN !\Ref: 2*RATE RULE PRIMARY !ALLYL WARNING NO REFERENCE !\Comment: WARNING ! !BC5H10+CH3<=>CC5H9-B+CH4 +8.4E+1 +3.27E+000 +7.650E+003 !\AUTHOR: SN !\REF: 1.5*RATE RULE PRIMARY !ALLYL WARNING NO BC5H10+CH3<=>CC5H9-B+CH4 +11.1E+1 +3.27E+000 +7.150E+003 !\AUTHOR: SN !\REF: 2*RATE RULE PRIMARY !ALLYL WARNING NO BC5H10+CH3O<=>AC5H9-C+CH3OH +1.80000000E+002 +2.95000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! BC5H10+CH3O2<=>AC5H9-C+CH3O2H +1.92800000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! BC5H10+OH<=>CC5H9-B+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! BC5H10+HO2<=>CC5H9-B+H2O2 +9.63900000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! BC5H10+CH3O<=>CC5H9-B+CH3OH +9.00000000E+001 +2.95000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! BC5H10+CH3O2<=>CC5H9-B+CH3O2H +9.63900000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! CC5H10+OH<=>CC5H9-B+H2O +6.14000000E+002 +3.20000000E+000 -3.50000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! CC5H10+HO2<=>CC5H9-B+H2O2 +1.81000000E+003 +2.50000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! CC5H10+CH3O<=>CC5H9-B+CH3OH +1.00000000E+001 +2.85000000E+000 +5.23100000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! CC5H10+CH3O2<=>CC5H9-B+CH3O2H +1.81000000E+003 +2.50000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ BC5H10+OH<=>BC5H10OH +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! CC5H10+OH<=>CC5H10OH +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! BC5H10+OH<=>IC3H7+CH3CHO +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! CC5H10+OH<=>IC4H9+CH2O +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ AC5H9-A2+HO2<=>AC5H9O-A2+OH +9.64000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! AC5H9-A2+CH3O2<=>AC5H9O-A2+CH3O +9.64000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! AC5H9-A2+C2H5O2<=>AC5H9O-A2+C2H5O +9.64000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! CC5H9-B+HO2<=>CC5H9O-B+OH +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CC5H9-B+CH3O2<=>CC5H9O-B+CH3O +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CC5H9-B+C2H5O2<=>CC5H9O-B+C2H5O +9.64000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ AC5H9O-A2<=>C4H71-2+CH2O +9.21000000E+017 -1.43000000E+000 +3.03300000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING ! !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERISATION !___________________________________________________________________________________________________________ AC5H9-D<=>AC5H9-A2 +2.22000000E+012 +0.00000000E+000 +3.17000000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: 2*OLD RATEWARNING ! !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CC5H10\BC5H10 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: AC5H10 !\MECHCOMMENTS: AC5H10 SUBMECH CONTAINS B13DE2M(BUTA-1,3-DIENE-2-METHYL OR 2-METHYL-1,3-BUTADIENE AS A SUBMECH BELOW !\MECHCOMMENTS: IF SIMULATING IC4H10, AC5H10 SUBMECHANISM IN C5-MODULE IS NECESSARY ALONG WITH B13DE2M SUBMECH. !\MECHCOMMENTS: KPS, 22 / 07 / 2015 WHEN COMBINING JBS PENTANE WITH CWS ISO-BUTENE KPS NOTICED THAT BOTH MECAHNISMS HAVE COMMON REACTIONS !\MECHCOMMENTS: FOR AC5H10 AND BOTH AUTHORS ARE USING DIFFERENT KINETIC PARAMETERS. THIS WILL HAVE TO BE DISCUSSED !\MECHCOMMENTS: I HAVE COMBINED JOHNS AC5H10 REACTIONS WITH CWS AND SEPERATED THEM INTO THEIR REACTION CLASSED. EACH RATE CONSTANT IS COMMENTED !\MECHCOMMENTS: SEARCH FOR "!\\WARNING: DUPLICATED KINETICS" AT THE TOP OF THE AC5H10 SUBMECH. IT LOOKS LIKE CWS KINETICS ARE MUCH MORE DETAILED. !\MECHCOMMENTS: DUPLICATED KINETICS !\MECHCOMMENTS: POSSIBLE DUPLICATED REACTIONS, WE ALL NEED TO DISCUSS COMBINING THESE REACTIONS WITH OTHER PARTS OF MECHANISM !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ AC5H10<=>C3H5-T+C2H5 +8.92200000E+024 -2.40900000E+000 +1.00500000E+005 !\Author: KPS, THIS REACTION IS FROM CWS IC4H8 !\Ref: WARNING !\Comment: WARNING IC4H7+CH3(+M)<=>AC5H10(+M) +1.50000000E+014 -3.20000000E-001 -2.62300000E+002 !\Author: KPS, THIS REACTION IS FROM CWS IC4H8 !\Ref: WARNING !\Comment: WARNING LOW / +5.86500000E+060 -1.28100000E+001 +6.25000000E+003 / TROE / +1.04000000E-001 +1.60600000E+003 +6.00000000E+004 +6.11800000E+003 / AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ AC5H10+O<=>AC5H9-A2+OH +3.70000000E+005 +2.56000000E+000 -1.13000000E+003 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+OH<=>AC5H9-A2+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+HO2<=>AC5H9-A2+H2O2 +9.63900000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+CH3<=>AC5H9-A2+CH4 +5.43000000E+001 +3.27000000E+000 +7.15000000E+003 !\Author: SN !\Ref: PRIMARY ALLYLIC RATE RULE !\Comment: WARNING AC5H10+CH3O2<=>AC5H9-A2+CH3O2H +9.63900000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+CH3O<=>AC5H9-A2+CH3OH +9.00000000E+001 +2.95000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+OH<=>AC5H9-C+H2O +2.76400000E+004 +2.64000000E+000 -1.91900000E+003 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+HO2<=>AC5H9-C+H2O2 +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+CH3<=>AC5H9-C+CH4 +1.61000000E+002 +3.12000000E+000 +6.32000000E+003 !\Author: SN !\Ref: WANG, !KUN, ET AL. ! !\Comment: WARNING AC5H10+CH3O2<=>AC5H9-C+CH3O2H +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+CH3O<=>AC5H9-C+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+OH<=>AC5H9-D+H2O +7.01000000E+007 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+HO2<=>AC5H9-D+H2O2 +1.45000000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+CH3O<=>AC5H9-D+CH3OH +2.18000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+CH3O2<=>AC5H9-D+CH3O2H +1.45000000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ AC5H9-A2<=>C3H4-A+C2H5 +1.98300000E+020 -1.63000000E+000 +5.92400000E+004 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING B13DE2M+H<=>AC5H9-C +4.00000000E+013 +0.00000000E+000 +1.30000000E+003 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING C4H612+CH3<=>AC5H9-C +1.76000000E+004 +2.48000000E+000 +6.13000000E+003 !\Author: WARNING !\Ref: H.J. CURRAN, INT. J. CHEM. KIN. 38(4)(2006) 250?275. EXTERNAL CH3 ATOM ADDITION TO PROPENE !\Comment: WARNING B13DE2M+H<=>AC5H9-D +2.50000000E+011 +5.10000000E-001 +2.62000000E+003 !\Author: WARNING !\Ref: H.J. CURRAN, INT. J. CHEM. KIN. 38(4)(2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE !\Comment: WARNING AC5H9-D<=>C3H5-T+C2H4 +1.22000000E+012 +6.40000000E-001 +2.93700000E+004 !\Author: WARNING !\Ref: CURRAN IJCK, 2006, 38, 250-275. !\Comment: WARNING !__ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! Rates updated by Goutham_from Yanjin's calculation !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! C5H91-4<=>B13DE2M+H +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +1.50909706E+060 -1.56154193E+001 +5.25951436E+004 / ! Mean Error = 1.14 Max Error = 1.97 Tmin= 600.00 TMax= 1100.00 PLOG / +1.00000E-001 +3.49954087E+063 -1.60921560E+001 +5.76103856E+004 / ! Mean Error = 1.76 Max Error = 2.98 Tmin= 600.00 TMax= 1200.00 PLOG / +1.00000E+000 +1.71805339E+052 -1.23121881E+001 +5.51460607E+004 / ! Mean Error = 4.39 Max Error = 16.39 Tmin= 600.00 TMax= 1400.00 PLOG / +1.00000E+001 +2.12176631E+036 -7.30362154E+000 +4.98316975E+004 / ! Mean Error = 8.84 Max Error = 16.31 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+002 +7.50425158E+023 -3.38468317E+000 +4.70358747E+004 / ! Mean Error = 7.05 Max Error = 20.58 Tmin= 600.00 TMax= 1500.00 !! C5H81-3+H<=>B13DE2M+H +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +7.02763128E+020 -2.45818345E+000 +1.53655233E+004 / ! Mean Error = 0.45 Max Error = 0.94 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E-001 +6.01758601E+028 -4.69847828E+000 +2.10346004E+004 / ! Mean Error = 0.83 Max Error = 1.40 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+000 +1.56798728E+036 -6.71854681E+000 +2.78808436E+004 / ! Mean Error = 1.65 Max Error = 4.15 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+001 +4.23941390E+034 -6.07512910E+000 +3.13653704E+004 / ! Mean Error = 6.74 Max Error = 11.63 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+002 +1.42461385E+020 -1.68786152E+000 +2.93083526E+004 / ! Mean Error = 10.77 Max Error = 18.21 Tmin= 600.00 TMax= 1500.00 !! C5H8D14+H<=>B13DE2M+H +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +1.88966885E+017 -1.31860516E+000 +9.94187061E+003 / ! Mean Error = 1.07 Max Error = 2.16 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E-001 +1.40863076E+024 -3.26537518E+000 +1.47394900E+004 / ! Mean Error = 0.29 Max Error = 0.53 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+000 +1.99732982E+032 -5.51341682E+000 +2.16864243E+004 / ! Mean Error = 1.32 Max Error = 3.50 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+001 +2.31639525E+032 -5.34581998E+000 +2.59205491E+004 / ! Mean Error = 6.26 Max Error = 10.95 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+002 +5.28360412E+018 -1.18950262E+000 +2.43230912E+004 / ! Mean Error = 10.59 Max Error = 17.75 Tmin= 600.00 TMax= 1500.00 !! !DONG 0518!C5H91-4<=>CC5H9-A +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 !DONG 0518!PLOG / +1.00000E+001 +1.88494037E+016 -1.74762977E+000 +1.38541974E+004 / ! Mean Error = 0.05 Max Error = 0.09 Tmin= 600.00 TMax= 1000.00 !DONG 0518!PLOG / +1.00000E+002 +7.17731892E+021 -3.17323519E+000 +1.86730352E+004 / ! Mean Error = 4.99 Max Error = 13.98 Tmin= 600.00 TMax= 1400.00 !! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! Rates updated by Goutham_from Kun wang s calculation !!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! B13DE2M+H=CH3+C4H6-1 2.82E+63 -14.202 52366 !! KUKKADAPU1@LLNL.GOV, FROM KUN WANG'S MECH PLOG / 1.00E-03 7.86E+33 -6.200 21741 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 20% @2006K PLOG / 1.00E-02 7.45E+32 -5.914 21197 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 19% @2006K PLOG / 1.00E-01 1.75E+39 -7.702 25764 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 32% @2006K PLOG / 1.00E+00 1.35E+49 -10.448 33678 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 8%, MEAN = 8%, MAX = 47% @2006K PLOG / 1.00E+01 2.43E+58 -12.956 43060 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 7%, MAX = 46% @2006K PLOG / 1.00E+02 2.82E+63 -14.202 52366 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 7%, MEAN = 7%, MAX = 30% @550K !! B13DE2M+H=C4H6+CH3 6.29E+37 -6.611 25275 !! KUKKADAPU1@LLNL.GOV, FROM KUN WANG'S MECH PLOG / 1.00E-03 2.50E+15 -0.514 4054 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 0%, MEAN = 0%, MAX = 1% @2006K PLOG / 1.00E-02 3.55E+15 -0.569 4064 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 7% @550K PLOG / 1.00E-01 5.82E+21 -2.327 8278 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 18% @2006K PLOG / 1.00E+00 1.47E+30 -4.675 14611 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 30% @2006K PLOG / 1.00E+01 4.93E+36 -6.442 20902 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 5%, MAX = 26% @2006K PLOG / 1.00E+02 6.29E+37 -6.611 25275 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 24% @550K !! B13DE2M+H=CH3+C4H612 4.50E+28 -3.589 33961 !!!! KUKKADAPU1@LLNL.GOV, FROM KUN WANG'S MECH PLOG / 1.00E-03 7.84E+29 -4.551 19613 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 0%, MEAN = 1%, MAX = 1% @693K PLOG / 1.00E-03 3.62E+26 -3.459 18811 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 1%, MAX = 4% @2006K PLOG / 1.00E-02 6.84E+43 -8.545 28480 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 31% @2006K PLOG / 1.00E-02 8.65E+34 -5.838 24528 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 20% @2006K PLOG / 1.00E-01 1.36E+55 -11.61 38907 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 5%, MAX = 33% @2006K PLOG / 1.00E-01 5.74E+40 -7.405 30187 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 3%, MAX = 17% @2006K PLOG / 1.00E+00 4.01E+60 -12.921 48089 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 8%, MAX = 37% @550K PLOG / 1.00E+00 3.09E+42 -7.761 34456 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 5%, MAX = 21% @550K PLOG / 1.00E+01 7.57E+58 -12.194 54172 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 19%, MEAN = 23%, MAX = 129% @550K PLOG / 1.00E+01 9.06E+38 -6.618 36174 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 12%, MEAN = 13%, MAX = 54% @550K PLOG / 1.00E+02 1.95E+48 -9.056 55145 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 35%, MEAN = 61%, MAX = 410% @550K PLOG / 1.00E+02 4.50E+28 -3.589 33961 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 22%, MEAN = 26%, MAX = 101% @550K !! B13DE2M+H=C2H3+C3H6 2.03E+35 -6.061 28899 !! INT_1E12!!!! KUKKADAPU1@LLNL.GOV, FROM KUN WANG'S MECH PLOG / 1.00E-03 1.73E+15 -0.549 11258 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 5% @2006K PLOG / 1.00E-02 1.55E+13 0.035 10034 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 2%, MAX = 9% @2006K PLOG / 1.00E-01 2.01E+16 -0.853 11982 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 1%, MAX = 2% @2006K PLOG / 1.00E+00 3.28E+22 -2.604 16335 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 8% @2006K PLOG / 1.00E+01 3.68E+29 -4.551 22233 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 11% @2006K PLOG / 1.00E+02 2.03E+35 -6.061 28899 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 5%, MAX = 20% @550K ! 12-30-13;KW ;COLLIDER: N2;AVGABSERR: 3.2% ;MAXABSERR: 9.8% !! B13DE2M+H=IC3H7+C2H2 2.51E+59 -13.159 46457 !! PLOG/1.00E-03 2.45E+28 -4.831 19829 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 3%, MAX = 13% @2006K PLOG/1.00E-03 5.90E+27 -4.451 18323 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 1%, MAX = 5% @2006K PLOG/1.00E-02 2.76E+34 -6.521 24661 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 3%, MAX = 14% @2006K PLOG/1.00E-02 2.09E+24 -3.466 16311 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 1%, MAX = 3% @550K PLOG/1.00E-01 1.69E+40 -8.065 30567 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 12% @2006K PLOG/1.00E-01 2.49E+28 -4.628 18794 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 7% @2006K PLOG/1.00E+00 1.02E+46 -9.558 37936 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 10% @550K PLOG/1.00E+00 3.34E+37 -7.203 25176 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 25% @2006K PLOG/1.00E+01 1.67E+52 -11.151 47256 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 7%, MEAN = 7%, MAX = 27% @550K PLOG/1.00E+01 7.22E+48 -10.345 34672 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 7%, MAX = 38% @2006K PLOG/1.00E+02 4.53E+59 -13.096 59240 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 15%, MEAN = 16%, MAX = 73% @550K PLOG/1.00E+02 2.51E+59 -13.159 46457 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 26% @2006K !! B13DE2M+H=C3H5-T+C2H4 1.43E+35 -5.722 29659 !!KUKKADAPU1@LLNL.GOV, FROM KUN WANG'S MECH PLOG/1.00E-03 8.96E+21 -2.339 10878/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 3%, MAX = 14% @2006K PLOG/1.00E-03 1.10E+40 -7.801 21077/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 9%, MEAN = 9%, MAX = 48% @2006K PLOG/1.00E-02 6.28E+23 -2.862 12347/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 18% @2006K PLOG/1.00E-02 3.19E+46 -9.595 26612/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 9%, MEAN = 9%, MAX = 52% @2006K PLOG/1.00E-01 1.50E+30 -4.627 17466/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 25% @2006K PLOG/1.00E-01 2.62E+53 -11.426 34105/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 7%, MAX = 45% @2006K PLOG/1.00E+00 6.65E+36 -6.431 23659/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 4%, MAX = 24% @2006K PLOG/1.00E+00 7.48E+57 -12.501 41634/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 23% @2006K PLOG/1.00E+01 4.35E+39 -7.118 28443/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 15% @550K PLOG/1.00E+01 4.60E+57 -12.233 47657/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 8%, MEAN = 9%, MAX = 45% @550K PLOG/1.00E+02 1.43E+35 -5.722 29659/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 11%, MEAN = 11%, MAX = 48% @550K PLOG/1.00E+02 4.22E+51 -10.341 51230/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 23%, MEAN = 27%, MAX = 146% @550K !! B13DE2M+H=C2H5+C3H4-A 1.91E+53 -10.933 53894 !!KUKKADAPU1@LLNL.GOV, FROM KUN WANG'S MECH PLOG/1.00E-03 3.49E+33 -5.939 21175/!!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 2%, MAX = 9% @2006K PLOG/1.00E-03 3.03E+31 -5.344 21786/!!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 19% @2006K PLOG/1.00E-02 3.96E+42 -8.521 27178/!!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 27% @2006K PLOG/1.00E-02 1.10E+45 -9.202 30895/!!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 9%, MEAN = 9%, MAX = 48% @2006K PLOG/1.00E-01 2.08E+52 -11.178 35802/!!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 5%, MAX = 34% @2006K PLOG/1.00E-01 1.04E+57 -12.443 42270/!!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 7%, MEAN = 8%, MAX = 50% @2006K PLOG/1.00E+00 1.14E+59 -12.916 44471/!!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 5%, MAX = 20% @2006K PLOG/1.00E+00 5.40E+63 -14.087 52822/!!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 18% @2006K PLOG/1.00E+01 1.06E+60 -12.997 51055/!!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 9%, MEAN = 10%, MAX = 53% @550K PLOG/1.00E+01 2.44E+63 -13.713 60459/!!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 14%,MEAN = 16%, MAX = 79% @550K PLOG/1.00E+02 1.91E+53 -10.933 53894/!!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 23%,MEAN = 27%, MAX = 151% @550K PLOG/1.00E+02 3.11E+55 -11.276 63901/!!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 33%,MEAN = 51%, MAX = 329% @550K !! B13DE2M+H=C2H5+C3H4-P 1.00E+00 0.000 0 !!!KUKKADAPU1@LLNL.GOV, FROM KUN WANG'S MECH PLOG / 1.00E-03 2.24E+35 -6.739 20521 / PLOG / 1.00E-03 5.05E+37 -7.608 22229 / PLOG / 1.00E-03 7.94E+40 -8.51 24013 / PLOG / 1.00E-02 6.41E+34 -6.587 20335 / PLOG / 1.00E-02 5.39E+47 -10.463 29000 / PLOG / 1.00E-02 2.47E+45 -9.749 27893 / PLOG / 1.00E-01 7.46E+41 -8.565 25530 / PLOG / 1.00E-01 2.77E+56 -12.752 38931 / PLOG / 1.00E-01 3.74E+52 -11.673 35226 / PLOG / 1.00E+00 1.28E+52 -11.401 33938 / PLOG / 1.00E+00 2.61E+60 -13.603 48437 / PLOG / 1.00E+00 8.71E+58 -13.301 43901 / PLOG / 1.00E+01 7.30E+60 -13.758 43302 / PLOG / 1.00E+01 8.04E+56 -12.339 54299 / PLOG / 1.00E+01 3.11E+61 -13.802 52069 / PLOG / 1.00E+02 1.62E+64 -14.512 51773 / PLOG / 1.00E+02 5.98E+42 -8.172 53106 / PLOG / 1.00E+02 2.74E+58 -12.695 58548 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ AC5H10+OH<=>SC4H9+CH2O +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: KPS, THIS REACTION IS FROM CWS IC4H8 !\Ref: WARNING !\Comment: WARNING AC5H10+OH<=>AC5H10OH +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: KPS, THIS REACTION IS FROM JBS PENTANE !\Ref: WARNING !\Comment: WARNING AC5H10+O<=>SC4H9+HCO +7.23000000E+005 +2.34000000E+000 -1.05000000E+003 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+O<=>IC3H7+CH3CO +7.23000000E+005 +2.34000000E+000 -1.05000000E+003 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H10+O<=>IC4H9+HCO +7.23000000E+005 +2.34000000E+000 -1.05000000E+003 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+RO2<=>PRODUCTS !___________________________________________________________________________________________________________ AC5H9-C+HO2<=>AC5H9O-C+OH +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: KPS, THIS REACTION IS FROM CWS IC4H8 !\Ref: WARNING !\Comment: WARNING AC5H9-C+CH3O2<=>AC5H9O-C+CH3O +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: KPS, THIS REACTION IS FROM CWS IC4H8 !\Ref: WARNING !\Comment: WARNING AC5H9-C+C2H5O2<=>AC5H9O-C+C2H5O +9.64000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: KPS, THIS REACTION IS FROM JBS PENTANE !\Ref: WARNING !\Comment: WARNING CH3CHO+C3H5-T<=>AC5H9O-C +9.45000000E+002 +2.67000000E+000 +6.85000000E+003 !\Author: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\Ref: WARNING !\Comment: WARNING AC5H9-C+HO2<=>B2E2M1OJ+OH +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING AC5H9-C+CH3O2<=>B2E2M1OJ+CH3O +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: FROM LLNL C8-C16 N-ALKANES MECH !\Comment: WARNING CH2O+C4H72-2<=>B2E2M1OJ +8.80000000E+003 +2.48000000E+000 +6.10000000E+003 !\Author: WARNING !\Ref: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: AC5H10 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: B13DE2M !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C4H5-I+CH3=B13DE2M +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING B13DE2M=B13DE2MJ+H +8.05000000E+056 -1.15200000E+001 +1.21820000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.16000000E+074 -1.76100000E+001 +1.20370000E+005 / PLOG / +1.00000000E-002 +2.98000000E+054 -1.23200000E+001 +1.01200000E+005 / PLOG / +1.00000000E-001 +1.73000000E+070 -1.60100000E+001 +1.19510000E+005 / PLOG / +1.00000000E-001 +1.38000000E+043 -8.87000000E+000 +9.63650000E+004 / PLOG / +1.00000000E+000 +1.08000000E+071 -1.59100000E+001 +1.24860000E+005 / PLOG / +1.00000000E+000 +6.28000000E+042 -8.51000000E+000 +9.80040000E+004 / PLOG / +1.00000000E+001 +6.40000000E+065 -1.42190000E+001 +1.24980000E+005 / PLOG / +1.00000000E+001 +4.73000000E+035 -6.26000000E+000 +9.56440000E+004 / PLOG / +1.00000000E+002 +8.05000000E+056 -1.15200000E+001 +1.21820000E+005 / PLOG / +1.00000000E+002 +4.35000000E+028 -4.06000000E+000 +9.31140000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ B13DE2M+H<=>B13DE2MJ+H2 +3.64400000E+005 +2.45500000E+000 +4.36120000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING B13DE2M+O2<=>B13DE2MJ+HO2 +5.96000000E+019 -1.67000000E+000 +4.61921000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING B13DE2M+OH<=>B13DE2MJ+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING B13DE2M+HO2<=>B13DE2MJ+H2O2 +3.07000000E-002 +4.40300000E+000 +1.35472000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING B13DE2M+CH3<=>B13DE2MJ+CH4 +5.43000000E+001 +3.27000000E+000 +7.15000000E+003 !\Author: SN !\Ref: PRIMARY ALLYLIC RATE !RULE !\Comment: WARNING B13DE2M+CH3O2<=>B13DE2MJ+CH3O2H +7.68000000E-002 +4.40300000E+000 +1.35472000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C2H3+C3H4-A<=>B13DE2MJ +9.45000000E+002 +2.67000000E+000 +6.85000000E+003 !\Author: WARNING !\Ref: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ B13DE2M+H<=>CC5H9-B +4.24000000E+011 +5.10000000E-001 +1.23000000E+003 !\Author: WARNING !\Ref: H.J. CURRAN, INT. J. CHEM. KIN. 38(4)(2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE !\Comment: WARNING B13DE2M+H<=>CC5H9-A +2.50000000E+011 +5.10000000E-001 +2.62000000E+003 !\Author: WARNING !\Ref: H.J. CURRAN, INT. J. CHEM. KIN. 38(4)(2006) 250-275. INTERNAL H ATOM ADDITION TO PROPENE !\Comment: WARNING B12DE3M+H<=>CC5H9-B +4.24000000E+011 +5.10000000E-001 +1.23000000E+003 !\Author: WARNING !\Ref: H.J. CURRAN, INT. J. CHEM. KIN. 38(4)(2006) 250-275. EXTERNAL H ATOM ADDITION TO PROPENE !\Comment: WARNING C2H3+C3H6<=>CC5H9-A +9.45000000E+002 +2.67000000E+000 +6.85000000E+003 !\Author: WARNING !\Ref: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+RO2<=>PRODUCTS !___________________________________________________________________________________________________________ C2H3+CH3COCH3<=>CC5H9O-B +9.45000000E+002 +2.67000000E+000 +6.85000000E+003 !\Author: WARNING !\Ref: !J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES\COMMENT !\Comment: WARNING CC5H9-B+HO2<=>B2E3M1OJ+OH +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CC5H9-B+CH3O2<=>B2E3M1OJ+CH3O +7.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2O+IC4H7-I1<=>B2E3M1OJ +8.80000000E+003 +2.48000000E+000 +6.10000000E+003 !\Author: WARNING !\Ref: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: B13DE2M !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: TC4H8CHO !\MECHCOMMENTS: KPS, 22 / 07 / 2015 NOT SURE WHY THIS IS INCLUDED IN MECHANISM AS THERE ARE NO OBVIOUS FORMATION PATHWAYS !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ TC4H8CHO<=>IC3H5CHO+CH3 +1.00000000E+013 +0.00000000E+000 +2.62900000E+004 !\Author: WARNING !\Ref: REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 !\Comment: WARNING TC4H8CHO<=>IC4H8+HCO +8.52000000E+012 +0.00000000E+000 +2.00900000E+004 !\Author: WARNING !\Ref: REVERSE ADDN. ACROSS DOUBLE BOND. FORWARD FROM THERMRXN. CURRAN 95 !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: TC4H8CHO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: PC4H8CHO-1\PC4H8CHO-2\PC4H8CHO-3 !\MECHCOMMENTS: KPS, 22 / 07 / 2015 THESE SPECIES HAVE BEEN MOVED FROM KWS C6 / C7 MECHANISM. WE SHOULD DISCUSS. !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ PC4H9CHO+O2<=>PC4H9CO+HO2 +3.01000000E+013 +0.00000000E+000 +3.91500000E+004 !\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING PC4H9CHO+O<=>PC4H9CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING PC4H9CHO+H<=>PC4H9CO+H2 +1.31000000E+005 +2.58000000E+000 +1.22000000E+003 !\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING PC4H9CHO+OH<=>PC4H9CO+H2O 3.73e+04 2.60 -2300 !!KUKKADAPU1@LLNL.GOV, RATE RULE FOR ABST FROM ALDEHYDIC HYDROGEN !\AUTHOR: !\REF:!ANALOGY TO CH3CHO PC4H9CHO+HO2<=>PC4H9CO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING PC4H9CHO+CH3<=>PC4H9CO+CH4 +7.08000000E-004 +4.58000000E+000 +1.96600000E+003 !\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING PC4H9CHO+CH3O2<=>PC4H9CO+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING PC4H9CHO+OH<=>PC4H8CHO-1+H2O +5.52000000E+002 +3.12000000E+000 -1.17600000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING PC4H9CHO+OH<=>PC4H8CHO-2+H2O +4.68000000E+007 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING PC4H9CHO+OH<=>PC4H8CHO-3+H2O +4.68000000E+007 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING PC4H9CHO+OH<=>PC4H8CHO-4+H2O +5.28000000E+009 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING PC4H9CHO+HO2<=>PC4H8CHO-1+H2O2 +3.44000000E+012 +5.00000000E-002 +1.78800000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING PC4H9CHO+HO2<=>PC4H8CHO-2+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING PC4H9CHO+HO2<=>PC4H8CHO-3+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING PC4H9CHO+HO2<=>PC4H8CHO-4+H2O2 +2.37900000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING PC4H9CHO+CH3O2<=>PC4H8CHO-1+CH3O2H +3.44000000E+012 +5.00000000E-002 +1.78800000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING PC4H9CHO+CH3O2<=>PC4H8CHO-2+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING PC4H9CHO+CH3O2<=>PC4H8CHO-3+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING PC4H9CHO+CH3O2<=>PC4H8CHO-4+CH3O2H +2.37900000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ NC3H7+CH2CO<=>PC4H9CO +3.33000000E+002 +2.73000000E+000 +1.39539000E+004 !\Author: KPS !\Ref: M. PELUCCHI, COMBUST. FLAME., 2015, 162,265-26 !\Comment: UPDATED BASED ON INPUT FROM F. BATTIN LECLERC, 10 / 06 / 2016 PC4H9CO<=>PC4H9+CO +5.78000000E+014 +0.00000000E+000 +1.68435000E+004 !\Author: JB !\Ref: J. M. SIMMIE, J. PHYS. CHEM. A, 116, 2012, 4528-4538 !\Comment: SAME RATE CONSTANT USED IN PELUCCHI ET AL., COMBUST. FLAME, 162, 2015, 265-286 C2H5+C2H3CHO<=>PC4H8CHO-1 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING CH3+AC3H5CHO<=>PC4H8CHO-2 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C4H8-1+HCO<=>PC4H8CHO-2 +1.00000000E+011 +0.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C3H6+CH2CHO<=>PC4H8CHO-3 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C2H4+CH2CH2CHO<=>PC4H8CHO-4 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C3H5-A+HCO<=>AC3H5CHO +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ !! GK_REMOVED THIS AS THIS IS A DUPLICATE REACTION C4H7CHO-2+OH=>C4H71-1+CO+H2O +1.7000000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: JB !\REF: M. PELUCCHI, K. P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H. J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 2015, 162, 265?86 !\COMMENT: ALDE !DONG 1014 !C4H7CHO-2+OH=>C4H71-1+CO+H2O +1.7000000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: JB !\REF: M. PELUCCHI, K. P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H. J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 2015, 162, 265?86 !\COMMENT: ALDE !DONG END !! C4H7CHO-2+H<=>C5D2Y1-1R+H2 1.34E+13 0.00E+00 3.30E+03 !\Author: WARNING !\Ref: BASED ON CH3CHO+H !\Comment: WARNING C4H7CHO-2+O<=>C5D2Y1-1R+OH 5.94E+12 0.00E+00 1.87E+03 !\Author: WARNING !\Ref: BASED ON CH3CHO+H !\Comment: WARNING C4H7CHO-2+OH<=>C5D2Y1-1R+H2O 3.73E+04 2.60E+00 -2.30E+03 !KUKKADAPU1@LLNL.GOV! REVIEW OF ALDEHYDE+OH=RCO+H2O C4H7CHO-2+O2<=>C5D2Y1-1R+HO2 1.01E+13 0.00E+00 4.07E+04 !\Author: WARNING !\Ref: TAYLOR ET AL. 2.00E+03 !\Comment: WARNING C4H7CHO-2+HO2<=>C5D2Y1-1R+H2O2 3.01E+12 0.00E+00 1.19E+04 !\AUTHOR: !\REF:BASED ON CH3CHO+HO2 !\COMMENT: C4H7CHO-2+CH3<=>C5D2Y1-1R+CH4 2.61E+06 1.78E+00 5.91E+03 !\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING C4H7CHO-2+C2H3<=>C5D2Y1-1R+C2H4 1.74E+12 0.00E+00 8.44E+03 !\Author: WARNING !\Ref: ANALOGY WITH ACETALDEHYDE. !\Comment: WARNING C4H7CHO-2+CH3O<=>C5D2Y1-1R+CH3OH 1.00E+12 0.00E+00 3.30E+03 !\Author: WARNING !\Ref: ANALOGY WITH CH3CHO+CH3O !\Comment: WARNING C4H7CHO-2+CH3O2<=>C5D2Y1-1R+CH3O2H 3.01E+12 0.00E+00 1.19E+04 !\Author: WARNING !\Ref: BASED ON CH3CHO+HO2 !\Comment: WARNING C5D2Y1-1R=>CO+C4H71-1 3.47E+12 0.631 27213 !WAGNON1@LLNL.GOV! AS C2H3CO=C2H3+CO HUYNH J.ORG.CHEM. 73 (2008) 94-101 ! ! !DONG 0318!C4H7CHO-3+OH=>C4H72-2+CO+H2O +1.7000000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: JB !\REF: M. PELUCCHI, K. P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H. J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 2015, 162, 265?86 !\COMMENT: ALDE !DONG 0318!C4H7CHO-3+OH=>C4H6+HCO+H2O +1.0100000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: JB !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\COMMENT: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED C4H7CHO-3+O<=>C4H6CHO-3,1+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: CURRAN, FIT TO NIST DATABASE !\Comment: WARNING C4H7CHO-3+H<=>C4H6CHO-3,1+H2 +1.31000000E+005 +2.58000000E+000 +1.22000000E+003 !ANALOGY FROM CH3CHO \Author: SD !\Ref: HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\Comment: WARNING C4H7CHO-3+OH<=>C4H6CHO-3,1+H2O 3.73E+04 2.600 -2300 !KUKKADAPU1@LLNL.GOV! REVIEW OF ALDEHYDE+OH=RCO+H2O C4H7CHO-3+HO2<=>C4H6CHO-3,1+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING C4H7CHO-3+CH3<=>C4H6CHO-3,1+CH4 +7.08000000E-004 +4.58000000E+000 +1.96600000E+003 !\Author: WARNING !\Ref: GUPTE ET AL.,PROC COMBUST INST 31(2007) 167?74 !\Comment: WARNING C4H7CHO-3+O2<=>C4H6CHO-3,1+HO2 +3.01000000E+013 +0.00000000E+000 +3.91500000E+004 !\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING C4H6CHO-3,1<=>C4H71-3+CO 1.68E+22 -2.830 16110 PLOG / 1.00E-02 9.83E+12 -1.440 10100 / PLOG / 1.00E-01 7.58E+14 -1.690 10779 / PLOG / 1.00E+00 6.27E+17 -2.220 12385 / PLOG / 1.00E+01 6.28E+20 -2.760 14443 / PLOG / 1.00E+02 1.68E+22 -2.830 16110 / C4H7CHO-3+O<=>C4H6CHO-3,2+OH +6.47000000E-003 +4.54000000E+000 -4.66980000E+003 !A/1.5, Ea-2.2kCAL FOR SECONDARY ALLYL\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C4H7CHO-3+H<=>C4H6CHO-3,2+H2 +4.53300000E+005 +2.48700000E+000 +2.48324000E+003 !\Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction C4H7CHO-3+OH<=>C4H6CHO-3,2+H2O 2.020E+06 2.200 -4.372E+02 !SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O \AUTHOR: SD !\REF:Vasu, Subith S., et al. The Journal of Physical Chemistry A 115.12 (2011): 2549-2556. C4H7CHO-3+HO2<=>C4H6CHO-3,2+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !*2.0, BY ANALOGY FROM 1-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C4H7CHO-3+CH3<=>C4H6CHO-3,2+CH4 +1.6940000E+002 +3.1200000E+000 +5.7800000E+003 !\AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C4H7CHO-3+O2<=>C4H6CHO-3,2+HO2 6.060E+01 3.450 34600.0 !\AUTHOR: SD !\Ref: Zhou, Chong-Wen, et al. The Journal of Physical Chemistry A 121.9 (2017): 1890-1899. C4H6CHO-3,2+HO2<=>C4H6CHO-2,4O+OH +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 !2.0*PRIMARY ALLYL\AUTHOR: !\REF:Goldsmith, C. Franklin, et al. Proceedings of the Combustion Institute 33.1 (2011): 273-282. \COMMENT: PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 / PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 / PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 / PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 / PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 / C4H6CHO-2,4O<=>OVCCVCCVO+CH3 +4.3800000E+016 -8.9000000E-001 +1.6530000E+004 !BY ANALOGY FROM SC4H9O\AUTHOR: SD!\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\COMMENT: ! ! !DONG 0318!C4H7CHO-4+OH=>C4H71-4+CO+H2O +1.7000000E+012 +0.0000000E+000 -6.1900000E+002 !\AUTHOR: JB !\REF: M. PELUCCHI, K. P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H. J. CURRAN, T. FARAVELLI, COMBUST. FLAME, 2015, 162, 265?86 !\COMMENT: ALDE !DONG 0318!C4H7CHO-4+OH=>C4H6+HCO+H2O +1.0100000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: JB !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\COMMENT: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED C4H7CHO-4+O<=>C4H7CO1-4+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: CURRAN, FIT TO NIST DATABASE !\Comment: WARNING C4H7CHO-4+H<=>C4H7CO1-4+H2 +1.31000000E+005 +2.58000000E+000 +1.22000000E+003 !ANALOGY FROM CH3CHO \Author: SD !\Ref: HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 !\Comment: WARNING C4H7CHO-4+OH<=>C4H7CO1-4+H2O 3.73E+04 2.600 -2300 !KUKKADAPU1@LLNL.GOV! REVIEW OF ALDEHYDE+OH=RCO+H2O C4H7CHO-4+HO2<=>C4H7CO1-4+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING C4H7CHO-4+CH3<=>C4H7CO1-4+CH4 +7.08000000E-004 +4.58000000E+000 +1.96600000E+003 !\Author: WARNING !\Ref: GUPTE ET AL.,PROC COMBUST INST 31(2007) 167?74 !\Comment: WARNING C4H7CHO-4+O2<=>C4H7CO1-4+HO2 +3.01000000E+013 +0.00000000E+000 +3.91500000E+004 !\Author: WARNING !\Ref: BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21 !\Comment: WARNING C4H7CO1-4<=>C3H5-A+CH2CO 2.50E+18 -2.610 16668 PLOG / 1.00E-02 1.92E+09 -1.230 11374 / PLOG / 1.00E-01 4.59E+10 -1.330 11655 / PLOG / 1.00E+00 1.43E+13 -1.750 12813 / PLOG / 1.00E+01 2.48E+16 -2.360 14821 / PLOG / 1.00E+02 2.50E+18 -2.610 16668 / C4H7CO1-4<=>C4H71-4+CO 1.68E+22 -2.830 16110 PLOG / 1.00E-02 9.83E+12 -1.440 10100 / PLOG / 1.00E-01 7.58E+14 -1.690 10779 / PLOG / 1.00E+00 6.27E+17 -2.220 12385 / PLOG / 1.00E+01 6.28E+20 -2.760 14443 / PLOG / 1.00E+02 1.68E+22 -2.830 16110 / C4H7CHO-4+O<=>C4H6CHO-4,3+OH +6.47000000E-003 +4.54000000E+000 -4.66980000E+003 !A/1.5, Ea-2.2kCAL FOR SECONDARY ALLYL\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C4H7CHO-4+H<=>C4H6CHO-4,3+H2 +4.53300000E+005 +2.48700000E+000 +2.48324000E+003 !\Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction C4H7CHO-4+OH<=>C4H6CHO-4,3+H2O 2.020E+06 2.200 -4.372E+02 !SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O \AUTHOR: SD !\REF:Vasu, Subith S., et al. The Journal of Physical Chemistry A 115.12 (2011): 2549-2556. C4H7CHO-4+HO2<=>C4H6CHO-4,3+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !*2.0, BY ANALOGY FROM 1-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C4H7CHO-4+CH3<=>C4H6CHO-4,3+CH4 +1.6940000E+002 +3.1200000E+000 +5.7800000E+003 !\AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C4H7CHO-4+O2<=>C4H6CHO-4,3+HO2 6.060E+01 3.450 34600.0 !\AUTHOR: SD !\Ref: Zhou, Chong-Wen, et al. The Journal of Physical Chemistry A 121.9 (2017): 1890-1899. C4H6CHO-4,3<=>C4H6+HCO +1.5900000E+013 +6.3000000E-002 +2.4086300E+004 !Ea+4KCAL DUE TO ALLYLIC RADICAL, ANALOGY FROM C3H6CHO-2<=>C3H6+HCO \AUTHOR: SD!\REF: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !\COMMENT: C4H6CHO-4,3+HO2<=>C4H6CHO-4,3O+OH +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 !2.0*PRIMARY ALLYL\AUTHOR: !\REF:Goldsmith, C. Franklin, et al. Proceedings of the Combustion Institute 33.1 (2011): 273-282. \COMMENT: PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 / PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 / PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 / PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 / PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 / C4H6CHO-4,3O<=>C2H3CHO+CH2CHO +5.5100000E+022 -2.7600000E+000 +1.3980000E+004 !BY ANALOGY FROM SC4H9O\AUTHOR: SD!\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\COMMENT: !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: PC4H8CHO-1\PC4H8CHO-2\PC4H8CHO-3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC3H7COCH3\C2H5COC2H5 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3CO+NC3H7<=>NC3H7COCH3 +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ NC3H7COCH3+OH<=>NC3H7COCH2+H2O +3.99000000E+002 +3.08000000E+000 +9.44000000E+002 !\Author: JB !\Ref: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\Comment: ETHYL METHYL KETONE RATE CONSTANT NC3H7COCH3+HO2<=>NC3H7COCH2+H2O2 +4.14000000E-002 +4.07000000E+000 +1.62533000E+004 !\Author: JB !\Ref: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\Comment: N-PROPYL METHYL KETONE RATE CONSTANT NC3H7COCH3+OH<=>CH3CH2CHCOCH3+H2O +2.36000000E+002 +3.15000000E+000 +3.05040000E+003 !\Author: JB !\Ref: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\Comment: ETHYL METHYL KETONE RATE CONSTANT NC3H7COCH3+HO2<=>CH3CH2CHCOCH3+H2O2 +3.56000000E-001 +3.69000000E+000 +1.30996000E+004 !\Author: JB !\Ref: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\Comment: N-PROPYL METHYL KETONE RATE CONSTANT NC3H7COCH3+OH<=>CH3CHCH2COCH3+H2O +4.14000000E+002 +3.00000000E+000 +2.44000000E+003 !\Author: JB !\Ref: ESTIMATED BY JB !\Comment: WARNING NC3H7COCH3+HO2<=>CH3CHCH2COCH3+H2O2 +1.15000000E-003 +4.43000000E+000 +1.13648000E+004 !\Author: JB !\Ref: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\Comment: N-PROPYL METHYL KETONE RATE CONSTANT NC3H7COCH3+OH<=>CH2CH2CH2COCH3+H2O +2.73200000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: JB !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 113, 2009, 5047-5060 !\Comment: ASSUMED ANALOGOUS TO ALKANE. P1 RATE CONSTANT(SEE REFERENCE) NC3H7COCH3+HO2<=>CH2CH2CH2COCH3+H2O2 +4.44000000E-001 +3.88000000E+000 +1.58141000E+004 !\Author: JB !\Ref: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\Comment: N-PROPYL METHYL KETONE RATE CONSTANT C2H5COC2H5+OH<=>CH2CH2COC2H5+H2O +2.70000000E+000 +3.81000000E+000 +2.89930000E+003 !\Author: JB !\Ref: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\Comment: ETHYL METHYL KETONE RATE CONSTANT C2H5COC2H5+HO2<=>CH2CH2COC2H5+H2O2 +6.18000000E-005 +4.91000000E+000 +1.40813000E+004 !\Author: JB !\Ref: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\Comment: ETHYL METHYL KETONE RATE CONSTANT C2H5COC2H5+OH<=>CH3CHCOC2H5+H2O +2.36000000E+002 +3.15000000E+000 +3.05040000E+003 !\Author: JB !\Ref: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\Comment: ETHYL METHYL KETONE RATE CONSTANT C2H5COC2H5+HO2<=>CH3CHCOC2H5+H2O2 +8.42000000E-002 +3.93000000E+000 +1.33898000E+004 !\Author: JB !\Ref: J. MENDES, C. -W. ZHOU, H. J. CURRAN, J. PHYS. CHEM. A, 117, 2013, 4515-4525 !\Comment: ETHYL METHYL KETONE RATE CONSTANT !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ NC3H7+CH2CO<=>NC3H7COCH2 +3.63000000E+003 +2.43000000E+000 +8.96000000E+003 !\Author: JB !\Ref: FROM PRAJACTA PARAB'S CALCULATIONS FOR KETENE+METHYL<=>ACETONYL RADICAL !\Comment: DIVIDED BY 2 C2H3COCH3+CH3<=>CH3CH2CHCOCH3 +1.76000000E+004 +2.48000000E+000 +6.13000000E+003 !\Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: PROPENE+METHYL RATE CONSTANT C3H6+CH3CO<=>CH3CHCH2COCH3 +8.80000000E+003 +2.48000000E+000 +6.13000000E+003 !\Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: PROPENE+ETHYL RATE CONSTANT C2H4+CH3COCH2<=>CH2CH2CH2COCH3 +1.32000000E+004 +2.48000000E+000 +6.13000000E+003 !\Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: ETHYLENE+ETHYL RATE CONSTANT C2H4+C2H5CO<=>CH2CH2COC2H5 +8.80000000E+003 +2.48000000E+000 +6.13000000E+003 !\Author: JB !\Ref: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\Comment: PROPENE+ETHYL RATE CONSTANT CH3CHCO+C2H5<=>CH3CHCOC2H5 +3.63000000E+003 +2.43000000E+000 +8.96000000E+003 !\Author: JB !\Ref: FROM PRAJACTA PARAB'S CALCULATIONS FOR KETENE+METHYL<=>ACETONYL RADICAL !\Comment: DIVIDED BY 2 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ NC52ONE-3+OH=>CH2CO+C3H5-S+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: JB !\Ref: ANALOGY TO C3H6+OH<=>C3H5-A+H2O !\Comment: ALLYLIC H-ATOM ABSTRACTION FOLLOWED BY BETA-SCISSION NC52ONE-4+OH=>CH2CO+C3H5-A+H2O +1.01000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: JB !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED NC53ONE-1+OH=>CH3CHCO+C2H3+H2O +2.36000000E+002 +3.15000000E+000 +3.05040000E+003 !\Author: JB !\Ref: C. -W. ZHOU, J. M. SIMMIE, H. J. CURRAN, PHYS. CHEM. CHEM. PHYS., 13, 2011, 11175-11192 !\Comment: ETHYL METHYL KETONE RATE CONSTANT. SECONDARY H-ATOM ABS !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC3H7COCH3\C2H5COC2H5 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC5H11OH !\MECHCOMMENTS: ADOPTED LARGELY FROM ALEX HEUFER'S N-PENTANOL MECHANISM. JB !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH_R_ABSTRACTION !___________________________________________________________________________________________________________ NC5H11OH+OH<=>C5H10OH15+H2O +5.28000000E+009 +9.70000000E-001 +1.59000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H11OH+HO2<=>C5H10OH15+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H11OH+OH<=>C5H10OH14+H2O +4.67000000E+007 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H11OH+HO2<=>C5H10OH14+H2O2 +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H11OH+OH<=>C5H10OH13+H2O +1.14100000E+003 +2.87000000E+000 -2.92600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H11OH+HO2<=>C5H10OH13+H2O2 +2.76000000E-004 +4.76000000E+000 +1.18500000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H11OH+OH<=>C5H10OH12+H2O +1.54000000E+000 +3.70000000E+000 -3.73600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H11OH+HO2<=>C5H10OH12+H2O2 +7.51000000E-003 +4.52000000E+000 +1.47100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H11OH+OH<=>C5H10OH11+H2O +3.61000000E+003 +2.89000000E+000 -2.29100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H11OH+HO2<=>C5H10OH11+H2O2 +3.50000000E-005 +5.26000000E+000 +8.26800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H11OH+OH<=>C5H11O-1+H2O +5.88000000E+002 +2.82000000E+000 -5.85000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5H11OH+HO2<=>C5H11O-1+H2O2 +6.47000000E-007 +5.30000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ISOMERIZATION !___________________________________________________________________________________________________________ C5H10OH15<=>C5H10OH12 +2.95000000E+031 -6.74000000E+000 +2.84500000E+004 !\Author: SD !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING C5H10OH15<=>C5H10OH11 +9.52000000E+017 -2.67000000E+000 +1.56100000E+004 !\Author: SD !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING C5H10OH15<=>C5H11O-1 +8.79000000E+006 +0.00000000E+000 +8.79600000E+003 !\Author: SD !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING C5H10OH14<=>C5H11O-1 +1.42000000E+009 +0.00000000E+000 +9.10600000E+003 !\Author: SD !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING C5H10OH14<=>C5H10OH11 +8.16000000E+032 -6.96000000E+000 +2.62400000E+004 !\Author: SD !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING C5H10OH25<=>C5H10OH21 +9.52000000E+017 -2.67000000E+000 +1.56100000E+004 !\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING C5H10OH25<=>C5H10OH22 +2.95000000E+031 -6.74000000E+000 +2.84500000E+004 !\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C5H10OH11<=>C2H3OH+NC3H7 +2.48000000E+015 -5.80000000E-001 +3.07200000E+004 !\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING C5H10OH12<=>C3H5OH+C2H5 +1.28000000E+015 -6.00000000E-001 +3.04000000E+004 !\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING C5H10OH13<=>C4H71-4OH+CH3 +1.08000000E+016 -8.70000000E-001 +3.16300000E+004 !\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING C5H10OH13<=>C4H8-1+CH2OH +8.67000000E+015 -7.60000000E-001 +2.92400000E+004 !\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING C5H10OH14<=>PC2H4OH+C3H6 +3.13000000E+023 -2.87000000E+000 +3.17700000E+004 !\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING C5H10OH15<=>C3H6OH1-3+C2H4 +1.35000000E+016 -7.90000000E-001 +3.07100000E+004 !\Author: WARNING !\Ref: R. VAN DE VIJVER ET AL. COMBUSTION AND FLAME 196(2018) 500-514. \COMMENT !\Comment: WARNING C5H10OH21<=>C2H3OH+NC3H7 +4.90955846E+011 +6.35954924E-001 +3.03706187E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10OH23<=>CH3+C4H71-1OH +2.26609095E+010 +1.01703679E+000 +3.09680962E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H10OH23<=>CH3+C4H71-3OH +2.26609095E+010 +1.01703679E+000 +3.09680962E+004 !HPL, ANALOGY FROM C5H11-3<=>C4H8-1+CH3, JP'S CALCULATIONS C5H10OH32<=>C2H5+SC3H5OH +2.15157304E+011 +6.76678608E-001 +2.99308765E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: A-HYDROXYALKYLRADICAL+O2 !___________________________________________________________________________________________________________ C5H10OH11+O2<=>PC4H9CHO+HO2 +1.68300000E+010 +7.61000000E-001 -1.63586000E+003 !\Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING C5H10OH22+O2<=>NC3H7COCH3+HO2 +3.36600000E+010 +7.61000000E-001 -1.63586000E+003 !\Author: WARNING !\Ref: J. ZADOR ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 271-277 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ !C5H9OH1-1+OH=>C4H7CHO-2+H+H2O +1.0100000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: JB !\REF: Vasu, Subith S., et al. The Journal of Physical Chemistry A 115.12 (2011): 2549-2556. !\COMMENT: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED !C5H9OH1-2+OH=>C4H7CHO-2+H+H2O +1.0100000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: JB !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\COMMENT: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED !C5H9OH1-2+OH=>C5H81-3+OH+H2O +1.0100000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: JB !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\COMMENT: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED !C5H9OH1-3+OH=>C5H81-3+OH+H2O +1.0100000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: JB !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\COMMENT: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED !C5H9OH1-4+OH=>C4H6+CH2OH+H2O +1.0100000E+006 +2.2000000E+000 -4.3720000E+002 !\AUTHOR: JB !\REF: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\COMMENT: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED ! !C5H9OH2-1+OH=>CH3+H2O+C2H3+CH2CHO 1.010E+06 2.200 -437.0 !DONG NEED TO CHECK !C5H9OH2-2+OH=>SC3H5CO+CH3+H2O+H 1.010E+06 2.200 -437.0 !C5H9OH2-3+OH=>SC3H5CO+CH3+H2O+H 1.010E+06 2.200 -437.0 !C5H9OH3-2+OH=>CH3+H2O+C2H3+CH2CHO 1.010E+06 2.200 -437.0 !C5H9OH3-1+OH=>CH3+H2O+C2H3+CH2CHO 1.010E+06 2.200 -437.0 ! !Tautomerization C5H9OH1-1<=>PC4H9CHO +8.59000000E+011 +3.18000000E-001 +5.59000000E+004 !\Author: SD !\Ref: Sarathy, S. Mani, et al. combustion and flame 159.6 (2012): 2028-2055. !\Comment: WARNING C5H9OH2-1<=>NC3H7COCH3 +8.59000000E+011 +3.18000000E-001 +5.59000000E+004 !\Author: SD !\Ref: Sarathy, S. Mani, et al. combustion and flame 159.6 (2012): 2028-2055. !\Comment: WARNING C5H9OH2-2<=>NC3H7COCH3 +8.59000000E+011 +3.18000000E-001 +5.59000000E+004 !\Author: SD !\Ref: Sarathy, S. Mani, et al. combustion and flame 159.6 (2012): 2028-2055. !\Comment: WARNING ! C5H9OH1-1+HO2<=>PC4H9CHO+HO2 +1.49000000E+005 +1.67000000E+000 +6.81000000E+003 !\Author: SD !\Ref: G. Da Silva, J. Bozzelli, Chem. Phys. Lett. 483 (2009) 25-29. !\Comment: WARNING C5H9OH2-1+HO2<=>NC3H7COCH3+HO2 +1.49000000E+005 +1.67000000E+000 +6.81000000E+003 !\Author: SD !\Ref: G. Da Silva, J. Bozzelli, Chem. Phys. Lett. 483 (2009) 25-29. !\Comment: WARNING C5H9OH2-2+HO2<=>NC3H7COCH3+HO2 +1.49000000E+005 +1.67000000E+000 +6.81000000E+003 !\Author: SD !\Ref: G. Da Silva, J. Bozzelli, Chem. Phys. Lett. 483 (2009) 25-29. !\Comment: WARNING ! !formic acid catalyzed keto-enol isomerization C5H9OH1-1+HOCHO<=>PC4H9CHO+HOCHO +2.81000000E-002 +3.28600000E+000 -4.50900000E+003 !\Author: SD !\Ref: G. Da Silva, Angew. Chem., Int. Ed. 49 (2010) 7523-7525. !\Comment: WARNING !rev / 7.04E+04 1.209 556 / C5H9OH2-1+HOCHO<=>NC3H7COCH3+HOCHO +2.81000000E-002 +3.28600000E+000 -4.50900000E+003 !\Author: SD !\Ref: G. Da Silva, Angew. Chem., Int. Ed. 49 (2010) 7523-7525. !\Comment: WARNING C5H9OH2-2+HOCHO<=>NC3H7COCH3+HOCHO +2.81000000E-002 +3.28600000E+000 -4.50900000E+003 !\Author: SD !\Ref: G. Da Silva, Angew. Chem., Int. Ed. 49 (2010) 7523-7525. ! C5H9OH1-1+O2=>C4H7CHO-2+H+HO2 6.060E+01 3.450 34600.0 !\AUTHOR: SD !\Ref: Zhou, Chong-Wen, et al. The Journal of Physical Chemistry A 121.9 (2017): 1890-1899. C5H9OH1-1+OH=>C4H7CHO-2+H+H2O 2.020E+06 2.200 -4.372E+02 !\AUTHOR: SD !\REF:Vasu, Subith S., et al. The Journal of Physical Chemistry A 115.12 (2011): 2549-2556.!\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O C5H9OH1-1+H=>C4H7CHO-2+H+H2 +4.53300000E+005 +2.48700000E+000 +2.48324000E+003 !\Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction C5H9OH1-1+O=>C4H7CHO-2+H+OH +6.47000000E-003 +4.54000000E+000 -4.66980000E+003 !A/1.5, Ea-2.2kCAL FOR SECONDARY ALLYL\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C5H9OH1-1+HO2=>C4H7CHO-2+H+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !*2.0, BY ANALOGY FROM 1-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH1-1+CH3=>C4H7CHO-2+H+CH4 +1.69400000E+002 +3.12000000E+000 +5.78000000E+003 !\AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C5H9OH1-1+CH3O2=>C4H7CHO-2+H+CH3O2H +3.91000000E-001 +3.97000000E+000 +1.37020000E+004 !EA+2kCAL, BY ANALOGY FROM H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH1-2+O2=>C4H7CHO-2+H+HO2 2.580E+01 3.520 35200.0 !A*2/3, EA-1KCAL \AUTHOR: SD !\Ref: Zhou, Chong-Wen, et al. The Journal of Physical Chemistry A 121.9 (2017): 1890-1899.!\Comment: 0.5*2-butene C5H9OH1-2+OH=>C4H7CHO-2+H+H2O +2.97300000E+006 +2.07200000E+000 +0.05080000E+003 !A*2/3, EA-1KCAL \AUTHOR: SD !\Ref: ANALOGY FROM C3H6+OH<=>C3H5-A+H2O C5H9OH1-2+H=>C4H7CHO-2+H+H2 +0.70600000E+004 +2.98000000E+000 +2.37790000E+003 !A*2/3, EA-1KCAL \Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction C5H9OH1-2+O=>C4H7CHO-2+H+OH +6.47000000E-003 +4.54000000E+000 -3.46980000E+003 !A*2/3, EA-1KCAL \AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C5H9OH1-2+HO2=>C4H7CHO-2+H+H2O2 +2.29300000E-001 +4.00000000E+000 +1.11030000E+004 !A*2/3, EA-1KCAL, *2.0, BY ANALOGY FROM 2-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH1-2+CH3=>C4H7CHO-2+H+CH4 +5.26000000E+001 +3.24000000E+000 +6.03000000E+003 !A*2/3, EA-1KCAL \AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C5H9OH1-2+CH3O2=>C4H7CHO-2+H+CH3O2H +1.14700000E-001 +4.00000000E+000 +1.31030000E+004 !A*2/3, EA-1KCAL, EA+2kCAL, 0.5*BY ANALOGY FROM 2-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH1-2+O2<=>C5H9OH1-2,4+HO2 6.060E+01 3.450 34600.0 !\AUTHOR: SD !\Ref: Zhou, Chong-Wen, et al. The Journal of Physical Chemistry A 121.9 (2017): 1890-1899. C5H9OH1-2+OH=>C5H9OH1-2,4+H2O 2.020E+06 2.200 -4.372E+02 !\AUTHOR: SD !\REF:Vasu, Subith S., et al. The Journal of Physical Chemistry A 115.12 (2011): 2549-2556.!\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O C5H9OH1-2+H=>C5H9OH1-2,4+H2 +4.53300000E+005 +2.48700000E+000 +2.48324000E+003 !\Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction C5H9OH1-2+O=>C5H9OH1-2,4+OH +6.47000000E-003 +4.54000000E+000 -4.66980000E+003 !A/1.5, Ea-2.2kCAL FOR SECONDARY ALLYL\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C5H9OH1-2+HO2=>C5H9OH1-2,4+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !*2.0, BY ANALOGY FROM 1-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH1-2+CH3=>C5H9OH1-2,4+CH4 +1.69400000E+002 +3.12000000E+000 +5.78000000E+003 !\AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C5H9OH1-2+CH3O2=>C5H9OH1-2,4+CH3O2H +3.91000000E-001 +3.97000000E+000 +1.37020000E+004 !EA+2kCAL, BY ANALOGY FROM H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: !C5H9OH1-2,4<=>C5H81-3+OH +2.23471237E+009 +1.79259836E+000 +4.04420997E+004 !EA-7KCAL \AUTHOR: SD !\REF: Sun, Yanjin, et al. The Journal of Physical Chemistry A 123.42 (2019): 9019-9052. !\Comment: ANALOGY FROM C5H92-4 C5H81-3+OH<=>C5H9OH1-2,4 1.1205E+15 -0.71 -503.2 !HPL, 3.0*CENTRAL\AUTHOR: SD !\REF:Antonov, Ivan O., et al. The Journal of Physical Chemistry A119.28 (2015): 7742-7752. C5H9OH1-2,4+HO2<=>C5H9OH1-2,4O+OH +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 !2.0*PRIMARY ALLYL\AUTHOR: !\REF:Goldsmith, C. Franklin, et al. Proceedings of the Combustion Institute 33.1 (2011): 273-282. \COMMENT: PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 / PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 / PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 / PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 / PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 / C5H9OH1-2,4O<=>SC3H5CHO+CH2OH +4.3800000E+016 -8.9000000E-001 +1.6530000E+004 !BY ANALOGY FROM SC4H9O\AUTHOR: SD!\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\COMMENT: C5H9OH1-3+O2=>C5H9OH1-2,4+HO2 6.060E+01 3.450 34600.0 !\AUTHOR: SD !\Ref: Zhou, Chong-Wen, et al. The Journal of Physical Chemistry A 121.9 (2017): 1890-1899. C5H9OH1-3+OH=>C5H9OH1-2,4+H2O 2.020E+06 2.200 -4.372E+02 !\AUTHOR: SD !\REF:Vasu, Subith S., et al. The Journal of Physical Chemistry A 115.12 (2011): 2549-2556.!\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O C5H9OH1-3+H=>C5H9OH1-2,4+H2 +4.53300000E+005 +2.48700000E+000 +2.48324000E+003 !\Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction C5H9OH1-3+O=>C5H9OH1-2,4+OH +6.47000000E-003 +4.54000000E+000 -4.66980000E+003 !A/1.5, Ea-2.2kCAL FOR SECONDARY ALLYL\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C5H9OH1-3+HO2=>C5H9OH1-2,4+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !*2.0, BY ANALOGY FROM 1-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH1-3+CH3=>C5H9OH1-2,4+CH4 +1.69400000E+002 +3.12000000E+000 +5.78000000E+003 !\AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C5H9OH1-3+CH3O2=>C5H9OH1-2,4+CH3O2H +3.91000000E-001 +3.97000000E+000 +1.37020000E+004 !EA+2kCAL, BY ANALOGY FROM H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH1-4+O2=>C5H9OH1-4,3+HO2 6.060E+01 3.450 34600.0 !\AUTHOR: SD !\Ref: Zhou, Chong-Wen, et al. The Journal of Physical Chemistry A 121.9 (2017): 1890-1899. C5H9OH1-4+OH=>C5H9OH1-4,3+H2O 2.020E+06 2.200 -4.372E+02 !\AUTHOR: SD !\REF:Vasu, Subith S., et al. The Journal of Physical Chemistry A 115.12 (2011): 2549-2556.!\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O C5H9OH1-4+H=>C5H9OH1-4,3+H2 +4.53300000E+005 +2.48700000E+000 +2.48324000E+003 !\Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction C5H9OH1-4+O=>C5H9OH1-4,3+OH +6.47000000E-003 +4.54000000E+000 -4.66980000E+003 !A/1.5, Ea-2.2kCAL FOR SECONDARY ALLYL\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C5H9OH1-4+HO2=>C5H9OH1-4,3+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !*2.0, BY ANALOGY FROM 1-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH1-4+CH3=>C5H9OH1-4,3+CH4 +1.69400000E+002 +3.12000000E+000 +5.78000000E+003 !\AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C5H9OH1-4+CH3O2=>C5H9OH1-4,3+CH3O2H +3.91000000E-001 +3.97000000E+000 +1.37020000E+004 !EA+2kCAL, BY ANALOGY FROM H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH1-4,3+HO2<=>C5H9OH1-4,3O+OH +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 !2.0*PRIMARY ALLYL\AUTHOR: !\REF:Goldsmith, C. Franklin, et al. Proceedings of the Combustion Institute 33.1 (2011): 273-282. \COMMENT: PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 / PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 / PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 / PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 / PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 / C5H9OH1-4,3O<=>C2H3CHO+PC2H4OH +4.3800000E+016 -8.9000000E-001 +1.6530000E+004 !BY ANALOGY FROM SC4H9O\AUTHOR: SD!\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\COMMENT: C5H9OH2-1+O2=>C5H9OH2-1,3+HO2 6.060E+01 3.450 34600.0 !\AUTHOR: SD !\Ref: Zhou, Chong-Wen, et al. The Journal of Physical Chemistry A 121.9 (2017): 1890-1899. C5H9OH2-1+OH=>C5H9OH2-1,3+H2O 2.020E+06 2.200 -4.372E+02 !\AUTHOR: SD !\REF:Vasu, Subith S., et al. The Journal of Physical Chemistry A 115.12 (2011): 2549-2556.!\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O C5H9OH2-1+H=>C5H9OH2-1,3+H2 +4.53300000E+005 +2.48700000E+000 +2.48324000E+003 !\Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction C5H9OH2-1+O=>C5H9OH2-1,3+OH +6.47000000E-003 +4.54000000E+000 -4.66980000E+003 !A/1.5, Ea-2.2kCAL FOR SECONDARY ALLYL\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C5H9OH2-1+HO2=>C5H9OH2-1,3+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !*2.0, BY ANALOGY FROM 1-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH2-1+CH3=>C5H9OH2-1,3+CH4 +1.69400000E+002 +3.12000000E+000 +5.78000000E+003 !\AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C5H9OH2-1+CH3O2=>C5H9OH2-1,3+CH3O2H +3.91000000E-001 +3.97000000E+000 +1.37020000E+004 !EA+2kCAL, BY ANALOGY FROM H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH2-1,3+HO2<=>C5H9OH2-1,3O+OH +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 !2.0*PRIMARY ALLYL\AUTHOR: !\REF:Goldsmith, C. Franklin, et al. Proceedings of the Combustion Institute 33.1 (2011): 273-282. \COMMENT: PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 / PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 / PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 / PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 / PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 / C5H9OH2-1,3O<=>CH2COHCHO+C2H5 +4.3800000E+016 -8.9000000E-001 +1.6530000E+004 !BY ANALOGY FROM SC4H9O\AUTHOR: SD!\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\COMMENT: C5H9OH2-2+O2=>NC52ONE-3+H+HO2 6.060E+01 3.450 34600.0 !\AUTHOR: SD !\Ref: Zhou, Chong-Wen, et al. The Journal of Physical Chemistry A 121.9 (2017): 1890-1899. C5H9OH2-2+OH=>NC52ONE-3+H+H2O 2.020E+06 2.200 -4.372E+02 !\AUTHOR: SD !\REF:Vasu, Subith S., et al. The Journal of Physical Chemistry A 115.12 (2011): 2549-2556.!\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O C5H9OH2-2+H=>NC52ONE-3+H+H2 +4.53300000E+005 +2.48700000E+000 +2.48324000E+003 !\Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction C5H9OH2-2+O=>NC52ONE-3+H+OH +6.47000000E-003 +4.54000000E+000 -4.66980000E+003 !A/1.5, Ea-2.2kCAL FOR SECONDARY ALLYL\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C5H9OH2-2+HO2=>NC52ONE-3+H+H2O2 +7.82000000E-001 +3.97000000E+000 +1.17020000E+004 !*2.0, BY ANALOGY FROM 1-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH2-2+CH3=>NC52ONE-3+H+CH4 +1.69400000E+002 +3.12000000E+000 +5.78000000E+003 !\AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C5H9OH2-2+CH3O2=>NC52ONE-3+H+CH3O2H +3.91000000E-001 +3.97000000E+000 +1.37020000E+004 !EA+2kCAL, BY ANALOGY FROM H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH2-3+O2=>NC52ONE-3+H+HO2 3.030E+01 3.450 33600.0 !A/2, Ea-1kCAL \AUTHOR: SD !\Ref: Zhou, Chong-Wen, et al. The Journal of Physical Chemistry A 121.9 (2017): 1890-1899. C5H9OH2-3+OH=>NC52ONE-3+H+H2O 1.010E+06 2.200 -1.4372E+03 !A/2, Ea-1kCAL \AUTHOR: SD !\REF:Vasu, Subith S., et al. The Journal of Physical Chemistry A 115.12 (2011): 2549-2556.!\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O C5H9OH2-3+H=>NC52ONE-3+H+H2 +2.26600000E+005 +2.48700000E+000 +1.48324000E+003 !A/2, Ea-1kCAL \Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction C5H9OH2-3+O=>NC52ONE-3+H+OH +3.23500000E-003 +4.54000000E+000 -5.66980000E+003 !A/2, Ea-1kCAL, A/1.5, Ea-2.2kCAL FOR SECONDARY ALLYL\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C5H9OH2-3+HO2=>NC52ONE-3+H+H2O2 +3.91000000E-001 +3.97000000E+000 +1.07020000E+004 !A/2, Ea-1kCAL, *2.0, BY ANALOGY FROM 1-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH2-3+CH3=>NC52ONE-3+H+CH4 +0.84700000E+002 +3.12000000E+000 +4.78000000E+003 !A/2, Ea-1kCAL,\AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C5H9OH2-3+CH3O2=>NC52ONE-3+H+CH3O2H +1.95500000E-001 +3.97000000E+000 +1.27020000E+004 !A/2, Ea-1kCAL, EA+2kCAL, BY ANALOGY FROM H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH3-2+O2=>NC53ONE-1+H+HO2 3.870E+01 3.520 36200.0 !0.5*2-butene \AUTHOR: SD !\Ref: Zhou, Chong-Wen, et al. The Journal of Physical Chemistry A 121.9 (2017): 1890-1899. C5H9OH3-2+OH=>NC53ONE-1+H+H2O +4.4600000E+006 +2.0720000E+000 +1.0508000E+003 !\AUTHOR: SD !\REF: ANALOGY FROM C3H6+OH<=>C3H5-A+H2O C5H9OH3-2+H=>NC53ONE-1+H+H2 +1.05900000E+004 +2.98000000E+000 +3.37790000E+003 !\Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction C5H9OH3-2+O=>NC53ONE-1+H+OH +9.68000000E-003 +4.54000000E+000 -2.46980000E+003 !\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C5H9OH3-2+HO2=>NC53ONE-1+H+H2O2 +3.44000000E-001 +4.00000000E+000 +1.21030000E+004 !*2.0, BY ANALOGY FROM 2-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH3-2+CH3=>NC53ONE-1+H+CH4 +7.89000000E+001 +3.24000000E+000 +7.03000000E+003 !\AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C5H9OH3-2+CH3O2=>NC53ONE-1+H+CH3O2H +2.04000000E+001 +3.59000000E+000 +1.91600000E+004 !*0.5, ANALOGY WITH NC5H12+HO2<=>C5H11-1+H2O2\AUTHOR: SD !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\COMMENT: C5H9OH3-1+O2=>NC53ONE-1+H+HO2 3.030E+01 3.450 33600.0 !A/2, Ea-1kCAL \AUTHOR: SD !\Ref: Zhou, Chong-Wen, et al. The Journal of Physical Chemistry A 121.9 (2017): 1890-1899. C5H9OH3-1+OH=>NC53ONE-1+H+H2O 1.010E+06 2.200 -1.4372E+03 !A/2, Ea-1kCAL \AUTHOR: SD !\REF:Vasu, Subith S., et al. The Journal of Physical Chemistry A 115.12 (2011): 2549-2556.!\Comment: SD, ANALOGY FROM C4H8-1+OH=C4H71-3+H2O C5H9OH3-1+H=>NC53ONE-1+H+H2 +2.26600000E+005 +2.48700000E+000 +1.48324000E+003 !A/2, Ea-1kCAL \Author: JP/KPS !\Ref: This work !\Comment: WB97XD/AUG-CC-PTVZ + CCSD(T)/TZ + MP2/CBS correction C5H9OH3-1+O=>NC53ONE-1+H+OH +3.23500000E-003 +4.54000000E+000 -5.66980000E+003 !A/2, Ea-1kCAL, A/1.5, Ea-2.2kCAL FOR SECONDARY ALLYL\AUTHOR: SD !\REF: Bedjanian, Yuri, and Julien Morin. The Journal of Physical Chemistry A 121.8 (2017): 1553-1562. C5H9OH3-1+HO2=>NC53ONE-1+H+H2O2 +3.91000000E-001 +3.97000000E+000 +1.07020000E+004 !A/2, Ea-1kCAL, *2.0, BY ANALOGY FROM 1-BUTENE H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: C5H9OH3-1+CH3=>NC53ONE-1+H+CH4 +0.84700000E+002 +3.12000000E+000 +4.78000000E+003 !A/2, Ea-1kCAL,\AUTHOR: SD !\REF: Wang, Kun, et al. Physical Chemistry Chemical Physics 17.9 (2015): 6255-6273. C5H9OH3-1+CH3O2=>NC53ONE-1+H+CH3O2H +1.95500000E-001 +3.97000000E+000 +1.27020000E+004 !A/2, Ea-1kCAL, EA+2kCAL, BY ANALOGY FROM H-ABSTRACTION BY HO2\AUTHOR: SD !\REF: Zador, Klippenstein, and Miller - J. Phys. Chem. A, 2011, 115 (36), pp 10218-10225 !\COMMENT: !___________________________________________________________________________________________________________ !\REACTIONCLASS: CYCETHDECOMPOSITIONS !___________________________________________________________________________________________________________ CH3COCOHCH2+OH=>CH2CO+CH2CHO+H2O +6.25000000E+004 +2.48300000E+000 +4.45000000E+002 !\Author: WARNING !\Ref: ESTIMATE !\Comment: WARNING CH3COCOHCH2+HO2=>CH2CO+CH2CHO+H2O2 +8.50000000E+012 +0.00000000E+000 +2.04600000E+004 !\Author: WARNING !\Ref: ANALOGY TO ETHANE !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC5H11OH !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: C5 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: C6 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC6H14 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: CETH<=>PRODUCTS !___________________________________________________________________________________________________________ CH3COOH=CH4+CO2 +1.50000000E+013 +0.00000000E+000 +7.00000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3COOH=H2O+CH2CO +1.40000000E+012 +0.00000000E+000 +6.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3COOH=>CO+OH+CH3 +7.50000000E+015 +0.00000000E+000 +9.16000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3COOH=>CH3+CO2+H +2.50000000E+014 +0.00000000E+000 +8.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H5COOH=>C2H6+CO2 +1.50000000E+013 +0.00000000E+000 +7.00000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H5COOH=>H2O+CH3CHCO +1.40000000E+012 +0.00000000E+000 +6.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H5COOH=>CO+OH+C2H5 +7.50000000E+015 +0.00000000E+000 +9.16000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H5COOH=>CO2+C2H5+H +2.50000000E+014 +0.00000000E+000 +8.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H8D14+OH=CH2O+C4H71-3 +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H8D14+OH=C2H3CHO+C2H5 +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H8D14+OH=CH3CHO+C3H5-S +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: Undefined !___________________________________________________________________________________________________________ NC6H14=CH3+C5H11-1 +8.78000000E+039 -6.70000000E+000 +9.91540000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.92000000E+094 -2.30500000E+001 +1.24349000E+005 / PLOG / +1.00000000E-001 +7.10000000E+083 -1.97500000E+001 +1.21206000E+005 / PLOG / +1.00000000E+000 +3.98000000E+068 -1.51400000E+001 +1.14401000E+005 / PLOG / +2.00000000E+000 +2.52000000E+063 -1.35900000E+001 +1.11809000E+005 / PLOG / +5.00000000E+000 +2.51000000E+056 -1.15200000E+001 +1.08177000E+005 / PLOG / +1.00000000E+001 +1.45000000E+051 -9.98000000E+000 +1.05372000E+005 / PLOG / +2.00000000E+001 +1.30000000E+046 -8.50000000E+000 +1.02608000E+005 / PLOG / +5.00000000E+001 +8.78000000E+039 -6.70000000E+000 +9.91540000E+004 / NC6H14=C2H5+PC4H9 +3.73000000E+041 -6.97000000E+000 +9.78110000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.84000000E+096 -2.34900000E+001 +1.23675000E+005 / PLOG / +1.00000000E-001 +3.95000000E+085 -2.00400000E+001 +1.20116000E+005 / PLOG / +1.00000000E+000 +1.16000000E+070 -1.53500000E+001 +1.13057000E+005 / PLOG / +2.00000000E+000 +6.94000000E+064 -1.38000000E+001 +1.10428000E+005 / PLOG / +5.00000000E+000 +7.03000000E+057 -1.17400000E+001 +1.06773000E+005 / PLOG / +1.00000000E+001 +4.38000000E+052 -1.02100000E+001 +1.03971000E+005 / PLOG / +2.00000000E+001 +4.45000000E+047 -8.74000000E+000 +1.01224000E+005 / PLOG / +5.00000000E+001 +3.73000000E+041 -6.97000000E+000 +9.78110000E+004 / NC6H14=NC3H7+NC3H7 +2.07000000E+043 -7.47000000E+000 +9.86690000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.73000000E+097 -2.38900000E+001 +1.24152000E+005 / PLOG / +1.00000000E-001 +1.93000000E+087 -2.05300000E+001 +1.20839000E+005 / PLOG / +1.00000000E+000 +8.22000000E+071 -1.58900000E+001 +1.13924000E+005 / PLOG / +2.00000000E+000 +5.07000000E+066 -1.43400000E+001 +1.11315000E+005 / PLOG / +5.00000000E+000 +5.06000000E+059 -1.22700000E+001 +1.07672000E+005 / PLOG / +1.00000000E+001 +3.00000000E+054 -1.07400000E+001 +1.04866000E+005 / PLOG / +2.00000000E+001 +2.82000000E+049 -9.26000000E+000 +1.02108000E+005 / PLOG / +5.00000000E+001 +2.07000000E+043 -7.47000000E+000 +9.86690000E+004 / NC6H14=C6H13-1+H +5.14000000E+039 -6.89000000E+000 +1.13232000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.14000000E+082 -2.00700000E+001 +1.28443000E+005 / PLOG / +1.00000000E-001 +4.84000000E+078 -1.87200000E+001 +1.30156000E+005 / PLOG / +1.00000000E+000 +1.57000000E+068 -1.53900000E+001 +1.27126000E+005 / PLOG / +2.00000000E+000 +5.74000000E+063 -1.40400000E+001 +1.25268000E+005 / PLOG / +5.00000000E+000 +1.75000000E+057 -1.20800000E+001 +1.22267000E+005 / PLOG / +1.00000000E+001 +9.88000000E+051 -1.05100000E+001 +1.19684000E+005 / PLOG / +2.00000000E+001 +4.44000000E+046 -8.93000000E+000 +1.16936000E+005 / PLOG / +5.00000000E+001 +5.14000000E+039 -6.89000000E+000 +1.13232000E+005 / NC6H14=C6H13-2+H +2.41000000E+039 -6.79000000E+000 +1.09502000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.12000000E+085 -2.10900000E+001 +1.27902000E+005 / PLOG / +1.00000000E-001 +2.57000000E+080 -1.91600000E+001 +1.28267000E+005 / PLOG / +1.00000000E+000 +2.05000000E+068 -1.53900000E+001 +1.24032000E+005 / PLOG / +2.00000000E+000 +3.71000000E+063 -1.39500000E+001 +1.21912000E+005 / PLOG / +5.00000000E+000 +6.39000000E+056 -1.19300000E+001 +1.18663000E+005 / PLOG / +1.00000000E+001 +3.07000000E+051 -1.03500000E+001 +1.15970000E+005 / PLOG / +2.00000000E+001 +1.46000000E+046 -8.78000000E+000 +1.13177000E+005 / PLOG / +5.00000000E+001 +2.41000000E+039 -6.79000000E+000 +1.09502000E+005 / NC6H14=C6H13-3+H +2.41000000E+039 -6.79000000E+000 +1.09502000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.12000000E+085 -2.10900000E+001 +1.27902000E+005 / PLOG / +1.00000000E-001 +2.57000000E+080 -1.91600000E+001 +1.28267000E+005 / PLOG / +1.00000000E+000 +2.05000000E+068 -1.53900000E+001 +1.24032000E+005 / PLOG / +2.00000000E+000 +3.71000000E+063 -1.39500000E+001 +1.21912000E+005 / PLOG / +5.00000000E+000 +6.39000000E+056 -1.19300000E+001 +1.18663000E+005 / PLOG / +1.00000000E+001 +3.07000000E+051 -1.03500000E+001 +1.15970000E+005 / PLOG / +2.00000000E+001 +1.46000000E+046 -8.78000000E+000 +1.13177000E+005 / PLOG / +5.00000000E+001 +2.41000000E+039 -6.79000000E+000 +1.09502000E+005 / NC6H14+H=C6H13-1+H2 +3.49000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+H=C6H13-2+H2 +2.60000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+H=C6H13-3+H2 +2.60000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+O=C6H13-1+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+O=C6H13-2+OH +5.62000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+O=C6H13-3+OH +5.62000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+OH=C6H13-1+H2O +2.73000000E+007 +1.81300000E+000 +8.68000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+OH=C6H13-2+H2O +1.41000000E+010 +9.35000000E-001 +5.05000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+OH=C6H13-3+H2O +1.14000000E+007 +1.81100000E+000 -1.01600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+O2=C6H13-1+HO2 +4.20000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+O2=C6H13-2+HO2 +2.80000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+O2=C6H13-3+HO2 +2.80000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+HO2=C6H13-1+H2O2 +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING NC6H14+HO2=C6H13-2+H2O2 1.26E+02 3.370 13720 !!! abs : JORGE ET AL. RATE RULES NC6H14+HO2=C6H13-3+H2O2 1.26E+02 3.370 13720 !!! abs : JORGE ET AL. RATE RULES NC6H14+CH3=C6H13-1+CH4 +9.04000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+CH3=C6H13-2+CH4 +3.02000000E+000 +3.46000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+CH3=C6H13-3+CH4 +3.02000000E+000 +3.46000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+CH3O=C6H13-1+CH3OH +4.34000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+CH3O=C6H13-2+CH3OH +2.90000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+CH3O=C6H13-3+CH3OH +2.90000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !!!NC6H14+CH3O2=C6H13-1+CH3O2H 1.390E+00 3.970 18280.0 !!!NC6H14+CH3O2=C6H13-2+CH3O2H 2.040E+01 3.580 14810.0 !!!NC6H14+CH3O2=C6H13-3+CH3O2H 2.040E+01 3.580 14810.0 !!!NC6H14+O2CHO=C6H13-1+HO2CHO 1.390E+00 3.970 18280.0 !!!NC6H14+O2CHO=C6H13-2+HO2CHO 2.040E+01 3.580 14810.0 !!!NC6H14+O2CHO=C6H13-3+HO2CHO 2.040E+01 3.580 14810.0 NC6H14+CH3O2<=>C6H13-1+CH3O2H 2.08E+01 3.59 1.76E+04!!\Author: sp !\Ref: 60% OF NEW FIT NC6H14+CH3O2<=>C6H13-2+CH3O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. NC6H14+CH3O2<=>C6H13-3+CH3O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. NC6H14+C2H5O2<=>C6H13-1+C2H5O2H 2.08E+01 3.59 1.76E+04!!\Author: sp !\Ref: 60% OF NEW FIT NC6H14+C2H5O2<=>C6H13-2+C2H5O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. NC6H14+C2H5O2<=>C6H13-3+C2H5O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. !!! NC6H14+CH3CO3<=>CH3CO3H+C6H13-1 +1.01E+2 3.37 14040! !!! NC6H14+CH3CO3<=>CH3CO3H+C6H13-2 +0.66E+2 3.37 12040! !!! NC6H14+CH3CO3<=>CH3CO3H+C6H13-3 +0.66E+2 3.37 12040! !!! !!! NC6H14+O2CHO<=>C6H13-1+HO2CHO +1.01E+2 3.37 14040! !!! NC6H14+O2CHO<=>C6H13-2+HO2CHO +0.66E+2 3.37 12040! !!! NC6H14+O2CHO<=>C6H13-3+HO2CHO +0.66E+2 3.37 12040! NC6H14+CH3CO3<=>CH3CO3H+C6H13-1 +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+CH3CO3<=>CH3CO3H+C6H13-2 +1.26000000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+CH3CO3<=>CH3CO3H+C6H13-3 +1.26000000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+O2CHO=C6H13-1+HO2CHO +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+O2CHO=C6H13-2+HO2CHO +1.26000000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+O2CHO=C6H13-3+HO2CHO +1.26000000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+C2H3=C6H13-1+C2H4 +1.00000000E+012 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+C2H3=C6H13-2+C2H4 +8.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+C2H3=C6H13-3+C2H4 +8.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+C2H5=C6H13-1+C2H6 +1.00000000E+011 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+C2H5=C6H13-2+C2H6 +1.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC6H14+C2H5=C6H13-3+C2H6 +1.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-1=C2H4+PC4H9 +8.26000000E+012 +2.00000000E-001 +2.88911000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-2=C3H6+NC3H7 +1.87000000E+012 +4.10000000E-001 +2.82086000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-3=C2H5+C4H8-1 +9.43000000E+011 +4.70000000E-001 +2.82383000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-3=CH3+C5H10-1 +3.11000000E+010 +1.09000000E+000 +2.97695000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-1+O2=C6H12-1+HO2 +8.04700000E+000 +3.32000000E+000 +1.28572000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-2+O2=C6H12-1+HO2 +2.64500000E+001 +3.23000000E+000 +1.05918000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-2+O2=C6H12-2+HO2 +8.04700000E+000 +3.32000000E+000 +1.28572000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-3+O2=C6H12-2+HO2 +8.04700000E+000 +3.32000000E+000 +1.28572000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-3+O2=C6H12-3+HO2 +8.04700000E+000 +3.32000000E+000 +1.28572000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-2=C6H13-3 +2.75000000E+010 +7.00000000E-001 +4.18720000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-1=C6H13-2 +1.82000000E+002 +2.55000000E+000 +1.09610000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-1=C6H13-3 +6.92000000E+000 +3.20000000E+000 +1.65590000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-1+HO2=C6H13O-1+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-2+HO2=C6H13O-2+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-3+HO2=C6H13O-3+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-1+CH3O2=C6H13O-1+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-2+CH3O2=C6H13O-2+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13-3+CH3O2=C6H13O-3+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13O-1=CH2O+C5H11-1 +2.00000000E+013 +0.00000000E+000 +1.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13O-2=CH3CHO+PC4H9 +2.00000000E+013 +0.00000000E+000 +1.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H13O-3=C2H5CHO+NC3H7 +2.00000000E+013 +0.00000000E+000 +1.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC6H14 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C6H12-1\C6H12-2\C6H12-3 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: HO2ELIMINATIONFROMRO2 !___________________________________________________________________________________________________________ C6H11OH1-1+OH=>C6D2Y1+H+H2O +1.01000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: SD !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED C6H11OH1-2+OH=>C6D2Y1+H+H2O +1.01000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: JB !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED C6H11OH1-2+OH=>C6H10D13+OH+H2O +1.01000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: JB !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED C6H11OH2-1+OH=>C2H5+H2O+C4H5-I+OH +1.01000000E+006 +2.20000000E+000 -4.37000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: CETH<=>PRODUCTS !___________________________________________________________________________________________________________ C6H12-1=C3H6+C3H6 +4.00000000E+012 +0.00000000E+000 +5.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-1=NC3H7+C3H5-A +8.00000000E+015 +0.00000000E+000 +7.00000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2=C2H5+C4H71-3 +8.00000000E+015 +0.00000000E+000 +7.00000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H111-3+H=C6H12-1 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H91-5+CH3=C6H12-1 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PC4H9+C2H3=C6H12-1 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H71-4+C2H5=C6H12-1 +8.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H111-3+H=C6H12-2 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H112-4+H=C6H12-2 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H92-5+CH3=C6H12-2 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7+C3H5-T=C6H12-2 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H112-4+H=C6H12-3 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H71-1+C2H5=C6H12-3 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0214, DUPLICATED REACTION!C6H12-1+OH=>PC4H9+CH3CHO 1.000E+11 0.000 -2000.0 C6H12-2+OH=>CH3+PC4H9CHO +5.00000000E+010 +0.00000000E+000 -2.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+OH=>C2H5CHO+NC3H7 +5.00000000E+010 +0.00000000E+000 -2.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+OH=>PC4H9+CH3CHO +1.00000000E+011 +0.00000000E+000 -4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-1+O<=>NC5H10CHO-1+H +1.17000000E-003 +4.94000000E+000 -2.42280000E+003 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C6H12-1+O<=>C6Y2-1J+H +1.17000000E-003 +4.94000000E+000 -2.42280000E+003 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C6H12-1+O<=>CH2CHO+PC4H9 +9.24000000E+008 +1.20000000E+000 -2.38300000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C6H12-1+O<=>C5H11-1+HCO +6.23000000E+009 +7.90000000E-001 -1.47000000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C6H12-1+O<=>C5H10-1+CH2O +1.46000000E+005 +2.36500000E+000 -8.32100000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C6H12-2+O=PC4H9+CH3CO +1.00000000E+011 +0.00000000E+000 -1.05000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-1+CH3O2<=>C6H111-3+CH3O2H +3.91000000E-001 +3.97000000E+000 +1.37020000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C6H12-1+CH3O2<=>C6H111-4+CH3O2H +6.32000000E+001 +3.37000000E+000 +1.57200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C6H12-1+CH3O2<=>C6H111-5+CH3O2H +6.32000000E+001 +3.37000000E+000 +1.57200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C6H12-1+CH3O2<=>C6H111-6+CH3O2H +2.04000000E+001 +3.59000000E+000 +1.91600000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C6H12-1+H<=>C6H111-1+H2 +7.29100000E+005 +2.47300000E+000 +1.28670000E+004 !\Author: WARNING !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C6H12-1+H<=>C6H111-2+H2 +4.81200000E+006 +2.16500000E+000 +9.67858000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C6H12-1+H<=>C6H111-3+H2 +4.53300000E+005 +2.48700000E+000 +2.48324000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C6H12-1+H<=>C6H111-4+H2 +6.55700000E+005 +2.46200000E+000 +4.67850000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C6H12-1+H<=>C6H111-5+H2 +6.55700000E+005 +2.46200000E+000 +4.67850000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C6H12-1+H<=>C6H111-6+H2 +5.52400000E+004 +2.80900000E+000 +6.78265000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C6H12-1+O<=>C6H111-1+OH +1.20000000E+011 +7.00000000E-001 +8.95910000E+003 !\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING C6H12-1+O<=>C6H111-2+OH +6.03000000E+010 +7.00000000E-001 +7.63200000E+003 !\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING C6H12-1+O<=>C6H111-3+OH +6.47000000E-003 +4.54000000E+000 -4.66980000E+003 !\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING C6H12-1+O<=>C6H111-4+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING C6H12-1+O<=>C6H111-5+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING C6H12-1+O<=>C6H111-6+OH +5.65000000E+013 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING C6H12-1+CH3<=>C6H111-1+CH4 +1.35000000E+000 +3.50000000E+000 +1.28500000E+004 !\Author: SD !\Ref: ANALOGY WITH C3H6+CH3 !\Comment: WARNING C6H12-1+CH3<=>C6H111-2+CH4 +8.40000000E-001 +3.50000000E+000 +1.16600000E+004 !\Author: SD !\Ref: ANALOGY WITH C3H6+CH3 !\Comment: WARNING C6H12-1+CH3<=>C6H111-3+CH4 +1.69400000E+002 +3.12000000E+000 +5.78000000E+003 !\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING C6H12-1+CH3<=>C6H111-4+CH4 +8.40000000E+004 +2.13300000E+000 +7.57400000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE ! !\Comment: WARNING C6H12-1+CH3<=>C6H111-5+CH4 +8.40000000E+004 +2.13300000E+000 +7.57400000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE ! !\Comment: WARNING C6H12-1+CH3<=>C6H111-6+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING C6H12-1+CH3O<=>C6H111-3+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING C6H12-1+CH3O<=>C6H111-4+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-1+CH3O<=>C6H111-5+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-1+CH3O<=>C6H111-6+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) 1.58E+11 0.000 7000 !\Comment: WARNING C6H12-1+O2<=>C6H111-1+HO2 +2.00000000E+013 +0.00000000E+000 +6.22700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-1+O2<=>C6H111-2+HO2 +1.00000000E+013 +0.00000000E+000 +5.87700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-1+O2<=>C6H111-3+HO2 +6.06000000E+001 +3.45000000E+000 +3.46000000E+004 !\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C6H12-1+O2<=>C6H111-4+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-1+O2<=>C6H111-5+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-1+O2<=>C6H111-6+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-1+OH<=>C6H111-1+H2O +6.93000000E+006 +1.92000000E+000 +4.96200000E+003 !\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING C6H12-1+OH<=>C6H111-2+H2O +3.00000000E+006 +1.97000000E+000 +2.84800000E+003 !\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING C6H12-1+OH<=>C6H111-3+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING C6H12-1+OH<=>C6H111-4+H2O +7.05000000E+009 +9.35000000E-001 +5.04700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-1+OH<=>C6H111-5+H2O +7.05000000E+009 +9.35000000E-001 +5.04700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-1+OH<=>C6H111-6+H2O +1.36600000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-1+HO2<=>C6H111-1+H2O2 +9.57000000E+002 +3.05900000E+000 +2.07986000E+004 !\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING C6H12-1+HO2<=>C6H111-2+H2O2 +1.56000000E+004 +2.82000000E+000 +2.44279000E+004 !\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING C6H12-1+HO2<=>C6H111-3+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: SD !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C6H12-1+HO2<=>C6H111-4+H2O2 +7.87600000E+001 +3.37000000E+000 +1.37200000E+004 !*0.5, ANALOGY WITH NC5H12+HO2<=>C5H11-2+H2O2\AUTHOR: SD !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\COMMENT: C6H12-1+HO2<=>C6H111-5+H2O2 +7.87600000E+001 +3.37000000E+000 +1.37200000E+004 !*0.5, ANALOGY WITH NC5H12+HO2<=>C5H11-2+H2O2\AUTHOR: SD !\REF: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\COMMENT: C6H12-1+HO2<=>C6H111-6+H2O2 1.04E+01 3.59 1.56E+04! \AUTHOR: SD !\REF:60% of new rate C6H12-2+H=C6H111-3+H2 +1.73000000E+005 +2.50000000E+000 +2.49200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+O=C6H111-3+OH +4.41000000E+005 +2.42000000E+000 +3.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+OH=C6H111-3+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+O2=C6H111-3+HO2 +3.30000000E+012 +0.00000000E+000 +3.99000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+HO2=C6H111-3+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+CH3=C6H111-3+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+CH3O=C6H111-3+CH3OH +9.00000000E+001 +2.95000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+CH3O2=C6H111-3+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+H=C6H112-4+H2 +3.38000000E+005 +2.36000000E+000 +2.07000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+O=C6H112-4+OH +6.60000000E+005 +2.43000000E+000 +1.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+OH=C6H112-4+H2O +2.76000000E+004 +2.64000000E+000 -1.91900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+O2=C6H112-4+HO2 +2.20000000E+012 +0.00000000E+000 +3.72200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+HO2=C6H112-4+H2O2 +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+CH3=C6H112-4+CH4 +3.69000000E+000 +3.31000000E+000 +4.00200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+CH3O=C6H112-4+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+CH3O2=C6H112-4+CH3O2H +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+H=C6H112-5+H2 +1.30000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+O=C6H112-5+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+OH=C6H112-5+H2O +7.05000000E+009 +9.35000000E-001 +5.05000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+O2=C6H112-5+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+HO2=C6H112-5+H2O2 +9.48000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+CH3=C6H112-5+CH4 +1.51000000E+000 +3.46000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+CH3O=C6H112-5+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+CH3O2=C6H112-5+CH3O2H +1.02000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+H=C6H112-6+H2 +1.74500000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+O=C6H112-6+OH +5.65000000E+013 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+OH=C6H112-6+H2O +1.36500000E+007 +1.81300000E+000 +8.68000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+O2=C6H112-6+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+HO2=C6H112-6+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+CH3=C6H112-6+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+CH3O=C6H112-6+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+CH3O2=C6H112-6+CH3O2H +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+H=C6H113-1+H2 +3.49000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+O=C6H113-1+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+OH=C6H113-1+H2O +2.73000000E+007 +1.81300000E+000 +8.68000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+O2=C6H113-1+HO2 +4.20000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+HO2=C6H113-1+H2O2 +4.08000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+CH3=C6H113-1+CH4 +9.04000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+CH3O=C6H113-1+CH3OH +4.34000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+CH3O2=C6H113-1+CH3O2H +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+H=C6H112-4+H2 +6.76000000E+005 +2.36000000E+000 +2.07000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+O=C6H112-4+OH +1.32000000E+006 +2.43000000E+000 +1.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+OH=C6H112-4+H2O +5.52000000E+004 +2.64000000E+000 -1.91900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+O2=C6H112-4+HO2 +4.40000000E+012 +0.00000000E+000 +3.72200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+HO2=C6H112-4+H2O2 +9.64000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+CH3=C6H112-4+CH4 +7.38000000E+000 +3.31000000E+000 +4.00200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+CH3O=C6H112-4+CH3OH +8.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+CH3O2=C6H112-4+CH3O2H +9.64000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+O2CHO=C6H111-3+HO2CHO +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+O2CHO=C6H112-4+HO2CHO +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+O2CHO=C6H112-5+HO2CHO +1.02000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+O2CHO=C6H112-6+HO2CHO +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+O2CHO=C6H112-4+HO2CHO +9.64000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+O2CHO=C6H113-1+HO2CHO +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING ! !DONG 0214, UPDATED C6H111-1<=>C6H111-4 +1.18721298E+005 +1.98939434E+000 +1.15748448E+004 !HPL, ANALOGY WITH C5H9 \AUTHOR: SD !\REF: C6H111-1<=>C6H111-5 +6.27006212E+003 +2.08806416E+000 +6.13417393E+003 !EA-3KCAL, HPL, ANALOGY WITH C5H9 \AUTHOR: SD !\REF: ! C6H111-2<=>C6H111-5 +1.18721298E+004 +1.98939434E+000 +1.15748448E+004 !HPL, ANALOGY WITH C5H9 \AUTHOR: SD !\REF: C6H111-2<=>C6H111-6 +6.27006212E+002 +2.08806416E+000 +6.43417393E+003 !HPL, ANALOGY WITH C5H9 \AUTHOR: SD !\REF: ! C6H111-3<=>C6H112-4 +2.69646991E+005 +2.01872991E+000 +3.16479826E+004 !HPL, ANALOGY WITH C5H9 \AUTHOR: SD !\REF: C6H111-3<=>C6H112-5 +9.22151970E+004 +1.96994347E+000 +2.43168323E+004 !EA-3KCAL, HPL, ANALOGY WITH C5H9 \AUTHOR: SD !\REF: !DONG 0513!C6H112-5<=>C6H111-3 4.03E+04 1.90 13300.0 !\AUTHOR: SD !\REF: Wang, Kun, et al., ChemPhysChem 16.12 (2015): 2635-2645. C6H112-6<=>C6H111-3 2.67E+03 1.94 13300.0 !\AUTHOR: SD !\REF: Wang, Kun, et al., ChemPhysChem 16.12 (2015): 2635-2645. !DONG 0513!C6H111-6=C6H111-3 1.110E+12 0.000 31700.0 !TOO SLOW C6H111-6<=>C6H111-3 4.22E+04 1.93 13500.0 !\AUTHOR: SD !\REF: Wang, Kun, et al., ChemPhysChem 16.12 (2015): 2635-2645. !DONG 0513!C7H131-7<=>C7H131-3 7.70E+03 1.87 7300.0 !\AUTHOR: SD !\REF: Wang, Kun, et al., ChemPhysChem 16.12 (2015): 2635-2645. ! !DONG 0124, analogy from C5H10-1 C6H12-1+H<=>C6H13-1 +1.65954440E+008 +1.65688502E+000 +2.12756478E+003 ! Mean Error = 0.07 Max Error = 0.16 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E-002 +4.34671024E+064 -1.70321080E+001 +1.68066357E+004 / ! Mean Error = 0.46 Max Error = 0.90 Tmin= 500.00 TMax= 843.67 PLOG / +1.00000E-001 +1.64623303E+062 -1.56843987E+001 +1.88610262E+004 / ! Mean Error = 1.79 Max Error = 3.95 Tmin= 500.00 TMax= 987.03 PLOG / +1.00000E+000 +3.26211922E+050 -1.16480003E+001 +1.68627280E+004 / ! Mean Error = 4.30 Max Error = 8.79 Tmin= 500.00 TMax= 1095.90 PLOG / +1.00000E+001 +2.05172698E+036 -7.04204852E+000 +1.28322807E+004 / ! Mean Error = 7.07 Max Error = 16.28 Tmin= 500.00 TMax= 1282.13 PLOG / +1.00000E+002 +4.16248746E+023 -3.05218871E+000 +8.42417011E+003 / ! Mean Error = 7.55 Max Error = 21.20 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+003 +1.65369349E+012 +4.39513414E-001 +3.80500164E+003 / ! Mean Error = 2.72 Max Error = 8.98 Tmin= 500.00 TMax= 1500.00 C6H12-1+H<=>C6H13-2 +7.71398102E+008 +1.51789329E+000 +9.81879984E+002 ! Mean Error = 0.01 Max Error = 0.02 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E-002 +6.44083294E+059 -1.54203092E+001 +1.40613184E+004 / ! Mean Error = 2.96 Max Error = 10.06 Tmin= 500.00 TMax= 936.72 PLOG / +1.00000E-001 +7.00959933E+059 -1.48866369E+001 +1.66221539E+004 / ! Mean Error = 3.19 Max Error = 10.13 Tmin= 500.00 TMax= 1040.04 PLOG / +1.00000E+000 +4.24725633E+049 -1.13131247E+001 +1.51013620E+004 / ! Mean Error = 4.49 Max Error = 11.73 Tmin= 500.00 TMax= 1154.76 PLOG / +1.00000E+001 +1.62312980E+036 -6.94281779E+000 +1.13988806E+004 / ! Mean Error = 7.01 Max Error = 16.39 Tmin= 500.00 TMax= 1282.13 PLOG / +1.00000E+002 +2.41527837E+023 -2.91396731E+000 +6.91699926E+003 / ! Mean Error = 7.24 Max Error = 20.70 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+003 +2.77224587E+012 +4.35370677E-001 +2.47472339E+003 / ! Mean Error = 2.41 Max Error = 8.11 Tmin= 500.00 TMax= 1500.00 C6H12-1+H<=>C6H13-3 +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +1.44215498E+064 -1.73914548E+001 +2.07326598E+004 / ! Mean Error = 1.73 Max Error = 5.86 Tmin= 500.00 TMax= 987.03 PLOG / +1.00000E-001 +7.41023158E+066 -1.74785256E+001 +2.60752060E+004 / ! Mean Error = 2.16 Max Error = 5.02 Tmin= 500.00 TMax= 1040.04 PLOG / +1.00000E+000 +1.98534268E+060 -1.47892678E+001 +2.86435382E+004 / ! Mean Error = 5.26 Max Error = 11.62 Tmin= 500.00 TMax= 1154.76 PLOG / +1.00000E+001 +2.40549185E+038 -7.63279458E+000 +2.46273202E+004 / ! Mean Error = 12.67 Max Error = 44.83 Tmin= 500.00 TMax= 1350.99 PLOG / +1.00000E+002 +1.17209225E+020 -1.88902157E+000 +2.05920130E+004 / ! Mean Error = 17.74 Max Error = 48.88 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+003 +7.03032357E-010 +6.83788245E+000 +9.73985760E+003 / ! Mean Error = 11.03 Max Error = 36.35 Tmin= 500.00 TMax= 1500.00 ! !DONG 0124!C6H12-1+H=C6H13-1 1.200E+09 1.300 1049.0 !DONG 0124!C6H12-1+H=C6H13-2 6.610E+08 1.400 -678.0 ! C6H12-1+H<=>C6H12-2+H +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +1.13970471E+006 +2.19098257E+000 +4.47777098E+003 / ! Mean Error = 0.34 Max Error = 0.70 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E-001 +5.35017843E+011 +5.65128682E-001 +8.08622420E+003 / ! Mean Error = 1.78 Max Error = 3.75 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+000 +2.01661348E+019 -1.55491233E+000 +1.38675893E+004 / ! Mean Error = 1.61 Max Error = 3.12 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+001 +5.76162919E+017 -9.35851505E-001 +1.63693033E+004 / ! Mean Error = 6.71 Max Error = 16.88 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+002 +6.37751035E+002 +3.56897570E+000 +1.22710156E+004 / ! Mean Error = 11.31 Max Error = 29.46 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+003 +1.21970567E-014 +8.42230129E+000 +6.17748467E+003 / ! Mean Error = 7.26 Max Error = 22.84 Tmin= 500.00 TMax= 1500.00 C6H12-1+H<=>C5H10-1+CH3 +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +3.63447126E+005 +2.21182528E+000 +6.22742346E+003 / ! Mean Error = 0.63 Max Error = 2.12 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E-001 +6.42746509E+014 -4.39296151E-001 +1.21062553E+004 / ! Mean Error = 3.26 Max Error = 7.26 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+000 +3.52279851E+027 -4.01132717E+000 +2.16913947E+004 / ! Mean Error = 2.45 Max Error = 6.75 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+001 +7.41251505E+029 -4.41400333E+000 +2.84552967E+004 / ! Mean Error = 7.72 Max Error = 19.63 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+002 +7.15661493E+008 +2.00384984E+000 +2.45778665E+004 / ! Mean Error = 17.48 Max Error = 45.25 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+003 +4.91721421E-025 +1.17048906E+001 +1.30306326E+004 / ! Mean Error = 13.23 Max Error = 44.44 Tmin= 500.00 TMax= 1500.00 C6H12-1+H<=>C3H6+NC3H7 +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +8.92200974E+013 +1.67953404E-002 +3.60611594E+003 / ! Mean Error = 1.53 Max Error = 4.11 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E-001 +1.12713708E+021 -2.01046789E+000 +8.27194561E+003 / ! Mean Error = 2.82 Max Error = 6.23 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+000 +2.85325078E+027 -3.76341990E+000 +1.38784988E+004 / ! Mean Error = 2.07 Max Error = 5.74 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+001 +1.28858452E+022 -2.01991407E+000 +1.46947773E+004 / ! Mean Error = 7.89 Max Error = 18.50 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+002 +2.21558076E+006 +2.69505506E+000 +1.00367362E+004 / ! Mean Error = 11.58 Max Error = 30.87 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+003 +2.59477891E-010 +7.29466166E+000 +4.17482540E+003 / ! Mean Error = 7.14 Max Error = 22.47 Tmin= 500.00 TMax= 1500.00 C6H12-1+H<=>C2H4+PC4H9 +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +1.88242330E+013 +1.92609460E-001 +5.24809183E+003 / ! Mean Error = 1.35 Max Error = 3.45 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E-001 +2.58162748E+020 -1.84767807E+000 +9.88798412E+003 / ! Mean Error = 2.98 Max Error = 6.65 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+000 +2.89559588E+027 -3.79195530E+000 +1.57892125E+004 / ! Mean Error = 2.04 Max Error = 4.66 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+001 +1.85146326E+023 -2.38658049E+000 +1.71603739E+004 / ! Mean Error = 7.46 Max Error = 18.26 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+002 +7.50115073E+007 +2.23188539E+000 +1.27726443E+004 / ! Mean Error = 11.86 Max Error = 30.35 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+003 +1.65688656E-009 +7.06138570E+000 +6.67510846E+003 / ! Mean Error = 7.78 Max Error = 24.10 Tmin= 500.00 TMax= 1500.00 !ACTIVATED REACTION PATHWAY C6H13-3, *0.5 C6H12-1+H<=>C4H8-1+C2H5 +5.00000000E-001 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 PLOG / +1.00000E-002 +1.81723563E+005 +2.21182528E+000 +6.22742346E+003 / ! Mean Error = 0.63 Max Error = 2.12 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E-001 +3.21373255E+014 -4.39296151E-001 +1.21062553E+004 / ! Mean Error = 3.26 Max Error = 7.26 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+000 +1.76139926E+027 -4.01132717E+000 +2.16913947E+004 / ! Mean Error = 2.45 Max Error = 6.75 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+001 +3.70625753E+029 -4.41400333E+000 +2.84552967E+004 / ! Mean Error = 7.72 Max Error = 19.63 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+002 +3.57830747E+008 +2.00384984E+000 +2.45778665E+004 / ! Mean Error = 17.48 Max Error = 45.25 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+003 +2.45860711E-025 +1.17048906E+001 +1.30306326E+004 / ! Mean Error = 13.23 Max Error = 44.44 Tmin= 500.00 TMax= 1500.00 C6H12-2+H=C6H13-2 +3.89000000E+008 +1.60000000E+000 +5.80000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-2+H=C6H13-3 +3.89000000E+008 +1.60000000E+000 +5.80000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H12-3+H=C6H13-3 +7.78000000E+008 +1.60000000E+000 +5.80000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0214, UPDATED C6H111-3+CH3(+M)<=>C7H14-3(+M) +5.0000000E+013 -3.2000000E-001 -2.6230000E+002 !*0.5 \AUTHOR: SD !\REF: TSANG '91 !\COMMENTS: !ANALOGY WITH C3H5-A+CH3 LOW / +1.9550000E+060 -1.2810000E+001 +6.2500000E+003 / !\LOW-PRESSURE-LIMIT TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1184000E+003 / !\TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !\3RD BODY COLLIDER EFFICIENCIES C6H111-3+CH3(+M)<=>I3C7D1(+M) +5.0000000E+013 -3.2000000E-001 -2.6230000E+002 !*0.5 \AUTHOR: SD !\REF: TSANG '91 !\COMMENTS: !ANALOGY WITH C3H5-A+CH3 LOW / +1.9550000E+060 -1.2810000E+001 +6.2500000E+003 / !\LOW-PRESSURE-LIMIT TROE / +1.0400000E-001 +1.6060000E+003 +6.0000000E+004 +6.1184000E+003 / !\TROE PARAMETERS H2 / 2.000 / H2O / 6.000 / CH4 / 2.000 / CO / 1.500 / CO2 / 2.000 / C2H6 / 3.000 / AR / 0.700 / !\3RD BODY COLLIDER EFFICIENCIES ! I3C7D1+OH<=>I3C7D1-3+H2O 6.140E+02 3.200 -3500.0 I3C7D1+H<=>I3C7D1-3+H2 2.650E+06 2.200 0.0 I3C7D1+O<=>I3C7D1-3+OH 3.300E+05 2.430 -790.0 I3C7D1+O2<=>I3C7D1-3+HO2 1.100E+12 0.000 35220.0 I3C7D1+HO2<=>I3C7D1-3+H2O2 1.810E+03 2.500 7154.0 I3C7D1+CH3<=>I3C7D1-3+CH4 4.610E+00 3.100 2330.0 I3C7D1-3+HO2<=>I3C7D1-3O+OH +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 !2.0*PRIMARY ALLYL\AUTHOR: !\REF:Goldsmith, C. Franklin, et al. Proceedings of the Combustion Institute 33.1 (2011): 273-282. \COMMENT: PLOG / +1.0000000E-002 +1.0200000E+013 -1.5800000E-001 -1.4170000E+003 / PLOG / +1.0000000E-001 +4.9800000E+014 -6.4200000E-001 -3.4910000E+002 / PLOG / +1.0000000E+000 +7.7700000E+017 -1.5200000E+000 +2.3792000E+003 / PLOG / +1.0000000E+001 +2.9300000E+015 -6.8400000E-001 +3.6153000E+003 / PLOG / +1.0000000E+002 +1.6400000E+004 +2.7400000E+000 +1.1444000E+003 / I3C7D1-3O<=>C2H3COCH3+NC3H7 1.590E+22 -2.550 12840.0 !EA-4KCAL, BY ANALOGY FROM TC4H9O\AUTHOR: SD!\REF: H. J. CURRAN, INT. J. CHEM. KINET., 38, 2006, 250-275 !\COMMENT: ! C6H12-1+OH<=>C6H12OH-1J2 +5.58000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +1.65000000E+039 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +5.58000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +2.55000000E+063 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +2.57000000E+026 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +2.90000000E+072 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +2.33000000E+023 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +2.30000000E+026 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +4.47000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +1.24000000E+025 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +6.87000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +5.58000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +1.48000000E+021 -2.39000000E+000 +5.54300000E+003 / C6H12-1+OH<=>C6H12OH-2J1 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +5.50000000E+038 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +1.86000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +8.50000000E+062 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +8.55000000E+025 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +9.65000000E+071 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +7.75000000E+022 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +7.65000000E+025 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +1.49000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +4.12000000E+024 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +2.29000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +4.92000000E+020 -2.39000000E+000 +5.54300000E+003 / C6H12-2+OH<=>C6H12OH-2J3 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +5.50000000E+038 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +1.86000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +8.50000000E+062 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +8.55000000E+025 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +9.65000000E+071 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +7.75000000E+022 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +7.65000000E+025 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +1.49000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +4.12000000E+024 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +2.29000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +4.92000000E+020 -2.39000000E+000 +5.54300000E+003 / C6H12-2+OH<=>C6H12OH-3J2 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +5.50000000E+038 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +1.86000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +8.50000000E+062 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +8.55000000E+025 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +9.65000000E+071 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +7.75000000E+022 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +7.65000000E+025 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +1.49000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +4.12000000E+024 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +2.29000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +4.92000000E+020 -2.39000000E+000 +5.54300000E+003 / C6H12-3+OH<=>C6H12OH-3J2 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +5.50000000E+038 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +1.86000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +8.50000000E+062 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +8.55000000E+025 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +9.65000000E+071 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +7.75000000E+022 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +7.65000000E+025 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +1.49000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +4.12000000E+024 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +2.29000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +4.92000000E+020 -2.39000000E+000 +5.54300000E+003 / C6H12-3+OH<=>C6H12OH-3J4 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +5.50000000E+038 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +1.86000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +8.50000000E+062 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +8.55000000E+025 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +9.65000000E+071 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +7.75000000E+022 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +7.65000000E+025 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +1.49000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +4.12000000E+024 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +2.29000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +4.92000000E+020 -2.39000000E+000 +5.54300000E+003 / !DONG 0514!C6H111-3=C2H5+C4H6 1.00E+13 0.000 35000 !ANALOGY FROM C5H91-3<=>C4H6+CH3, EA-3kCAL/MOLE, A/10 C6H111-3=C2H5+C4H6 +2.96071335E+010 +1.02103263E+000 +3.71521550E+004 ! Mean Error = 0.47 Max Error = 0.74 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E-002 +1.19785116E+069 -1.75086009E+001 +5.72034408E+004 / ! Mean Error = 1.06 Max Error = 2.05 Tmin= 600.00 TMax= 1200.00 PLOG / +1.00000E-001 +1.05806977E+064 -1.56256154E+001 +5.73772419E+004 / ! Mean Error = 2.38 Max Error = 5.49 Tmin= 600.00 TMax= 1300.00 PLOG / +1.00000E+000 +7.97696504E+054 -1.25952424E+001 +5.53744948E+004 / ! Mean Error = 4.66 Max Error = 9.81 Tmin= 600.00 TMax= 1400.00 PLOG / +1.00000E+001 +4.67282037E+042 -8.72898395E+000 +5.13044152E+004 / ! Mean Error = 7.77 Max Error = 12.10 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+002 +3.32412168E+026 -3.80442204E+000 +4.44978973E+004 / ! Mean Error = 6.58 Max Error = 11.98 Tmin= 600.00 TMax= 1500.00 !DONG 0514!CH3+C5H8D14=C6H111-4 1.000E+11 0.000 7800.0 !ANALOGY FROM C5H11-3<=>C4H8-1+CH3, 10 TIMES FASTER C6H111-4<=>C5H8D14+CH3 +2.26609095E+010 +1.01703679E+000 +3.09680962E+004 ! Mean Error = 0.49 Max Error = 1.15 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E-002 +3.89712957E+061 -1.53913734E+001 +4.70601447E+004 / ! Mean Error = 1.51 Max Error = 3.61 Tmin= 500.00 TMax= 987.03 PLOG / +1.00000E-001 +6.38734649E+051 -1.20546637E+001 +4.51821730E+004 / ! Mean Error = 3.35 Max Error = 7.16 Tmin= 500.00 TMax= 1040.04 PLOG / +1.00000E+000 +1.68861971E+039 -7.97247195E+000 +4.16215516E+004 / ! Mean Error = 5.41 Max Error = 10.47 Tmin= 500.00 TMax= 1154.76 PLOG / +1.00000E+001 +4.64773495E+028 -4.61687324E+000 +3.82008820E+004 / ! Mean Error = 6.81 Max Error = 15.60 Tmin= 500.00 TMax= 1350.99 PLOG / +1.00000E+002 +1.51634241E+019 -1.67385143E+000 +3.46363988E+004 / ! Mean Error = 5.55 Max Error = 15.72 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+003 +2.47138127E+012 +3.97614611E-001 +3.18326997E+004 / ! Mean Error = 1.97 Max Error = 6.40 Tmin= 500.00 TMax= 1500.00 !DONG 0219 C6H111-4<=>C2H3+C4H8-1 +1.48995504E+011 +8.44497895E-001 +3.83529175E+004 ! Mean Error = 0.21 Max Error = 0.32 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E-002 +1.64508392E+063 -1.60316372E+001 +5.37906232E+004 / ! Mean Error = 1.27 Max Error = 2.08 Tmin= 600.00 TMax= 1100.00 PLOG / +1.00000E-001 +1.22171917E+067 -1.66570525E+001 +5.89415496E+004 / ! Mean Error = 2.05 Max Error = 3.51 Tmin= 600.00 TMax= 1200.00 PLOG / +1.00000E+000 +4.30574186E+055 -1.28337456E+001 +5.63677544E+004 / ! Mean Error = 4.16 Max Error = 15.54 Tmin= 600.00 TMax= 1400.00 PLOG / +1.00000E+001 +1.36789941E+038 -7.37693794E+000 +4.98875091E+004 / ! Mean Error = 8.20 Max Error = 14.97 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+002 +7.42302529E+024 -3.29557835E+000 +4.44900626E+004 / ! Mean Error = 4.70 Max Error = 6.75 Tmin= 600.00 TMax= 1500.00 !DONG 0219, NEED TO CHECK !C6H111-4<=>C6H10D14+H +6.72512681E+008 +1.55612915E+000 +3.77338925E+004 ! Mean Error = 0.34 Max Error = 0.55 Tmin= 600.00 TMax= 1500.00 !PLOG / +1.00000E-002 +3.61175091E+062 -1.58968073E+001 +5.35610832E+004 / ! Mean Error = 1.25 Max Error = 2.07 Tmin= 600.00 TMax= 1100.00 !PLOG / +1.00000E-001 +2.25473818E+066 -1.64922934E+001 +5.87385589E+004 / ! Mean Error = 2.01 Max Error = 3.43 Tmin= 600.00 TMax= 1200.00 !PLOG / +1.00000E+000 +6.56025877E+054 -1.26339462E+001 +5.62020589E+004 / ! Mean Error = 4.24 Max Error = 15.82 Tmin= 600.00 TMax= 1400.00 !PLOG / +1.00000E+001 +7.02316016E+036 -7.02811157E+000 +4.95409428E+004 / ! Mean Error = 8.39 Max Error = 15.13 Tmin= 600.00 TMax= 1500.00 !PLOG / +1.00000E+002 +1.19882914E+024 -3.07979384E+000 +4.43961154E+004 / ! Mean Error = 5.25 Max Error = 9.56 Tmin= 600.00 TMax= 1500.00 C6H111-4<=>C6H10D13+H +6.88760224E+006 +1.89350496E+000 +3.35192436E+004 ! Mean Error = 0.49 Max Error = 0.77 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E-002 +3.21296720E+060 -1.53083205E+001 +5.04970509E+004 / ! Mean Error = 0.91 Max Error = 1.73 Tmin= 600.00 TMax= 1100.00 PLOG / +1.00000E-001 +5.20168111E+061 -1.52053706E+001 +5.42964392E+004 / ! Mean Error = 1.26 Max Error = 2.12 Tmin= 600.00 TMax= 1200.00 PLOG / +1.00000E+000 +2.84492457E+049 -1.11998148E+001 +5.10556578E+004 / ! Mean Error = 4.46 Max Error = 16.36 Tmin= 600.00 TMax= 1400.00 PLOG / +1.00000E+001 +4.05349113E+031 -5.68568965E+000 +4.40375054E+004 / ! Mean Error = 8.42 Max Error = 14.69 Tmin= 600.00 TMax= 1500.00 PLOG / +1.00000E+002 +2.28419787E+020 -2.21376206E+000 +3.94372469E+004 / ! Mean Error = 5.08 Max Error = 10.01 Tmin= 600.00 TMax= 1500.00 C3H5-A+C3H6=C6H111-5 1.56E+03 2.53E+00 1.16E+04!!\Author: WARNING !\Ref: Kunwang !\Comment: WARNING !C6H111-5<=>C3H6+C3H5-A +5.84471112E+027 -4.35938015E+000 +3.00721367E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !PLOG / +1.00000000E-001 +2.63871242E+046 -1.09030189E+001 +3.23177845E+004 / !PLOG / +1.00000000E+000 +4.54113375E+045 -1.02757702E+001 +3.43068904E+004 / !PLOG / +1.00000000E+001 +1.06135578E+038 -7.64713598E+000 +3.31758902E+004 / !PLOG / +1.00000000E+002 +5.84471112E+027 -4.35938015E+000 +3.00721367E+004 / !DONG 1103!C4H71-4+C2H4=C6H111-6 8.500E+10 0.000 8300.0 !DONG 0514!C6H111-6=C4H71-4+C2H4 7.94E+11 0.330 27213 !WAGNON1@LLNL.GOV! AS C7H15-1=C5H11-1+C2H4 P64 TABLE 2 BOCKHORN COMBUSTION GENERATED FINE CARBONACEOUS PARTICLES (2009) !ANALOGY FROM C5H11-1<=>C2H4+NC3H7 C6H111-6<=>C4H71-4+C2H4 +4.90955846E+011 +6.35954924E-001 +3.03706187E+004 ! Mean Error = 0.29 Max Error = 0.73 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E-002 +4.47670520E+057 -1.44536836E+001 +4.30293257E+004 / ! Mean Error = 0.34 Max Error = 0.62 Tmin= 500.00 TMax= 843.67 PLOG / +1.00000E-001 +3.57206371E+053 -1.27306872E+001 +4.37808166E+004 / ! Mean Error = 1.56 Max Error = 3.66 Tmin= 500.00 TMax= 987.03 PLOG / +1.00000E+000 +6.76582804E+042 -9.12438246E+000 +4.14390064E+004 / ! Mean Error = 3.79 Max Error = 7.84 Tmin= 500.00 TMax= 1095.90 PLOG / +1.00000E+001 +3.24492322E+031 -5.48902164E+000 +3.80053215E+004 / ! Mean Error = 5.65 Max Error = 11.95 Tmin= 500.00 TMax= 1282.13 PLOG / +1.00000E+002 +2.52595100E+022 -2.63559309E+000 +3.47771982E+004 / ! Mean Error = 5.72 Max Error = 14.80 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+003 +2.85593298E+014 -2.04660703E-001 +3.15374630E+004 / ! Mean Error = 2.19 Max Error = 7.03 Tmin= 500.00 TMax= 1500.00 CH3+C5H81-3=C6H112-4 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H5-T+C3H6=C6H112-5 +6.30000000E+011 +0.00000000E+000 +3.10000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H71-3+C2H4=C6H112-6 +2.00000000E+011 +0.00000000E+000 +1.69000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H71-1+C2H4=C6H113-1 +6.30000000E+011 +0.00000000E+000 +3.10000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H111-3+HO2<=>C6H11-1D3O+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C6H111-3+HO2<=>C6H11-2D1O+OH +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.88500000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.46500000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / C6H112-4+HO2=C6H11-2D4O+OH +2.41000000E+017 -1.22800000E+000 +7.79800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +3.99000000E+009 +7.83000000E-001 -2.33000000E+003 / PLOG / +1.00000000E+000 +5.05000000E+012 -8.70000000E-002 -1.10000000E+001 / PLOG / +1.00000000E+001 +8.05000000E+017 -1.50300000E+000 +4.82400000E+003 / PLOG / +1.00000000E+002 +2.41000000E+017 -1.22800000E+000 +7.79800000E+003 / C6H112-4+HO2=C6H11-3D2O+OH +2.41000000E+017 -1.22800000E+000 +7.79800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +3.99000000E+009 +7.83000000E-001 -2.33000000E+003 / PLOG / +1.00000000E+000 +5.05000000E+012 -8.70000000E-002 -1.10000000E+001 / PLOG / +1.00000000E+001 +8.05000000E+017 -1.50300000E+000 +4.82400000E+003 / PLOG / +1.00000000E+002 +2.41000000E+017 -1.22800000E+000 +7.79800000E+003 / C6H11-1D3O=C2H3CHO+NC3H7 +3.92000000E+027 -4.66100000E+000 +1.56430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+015 -2.10600000E+000 +8.43600000E+003 / PLOG / +1.00000000E+000 +3.16000000E+016 -2.02600000E+000 +8.58800000E+003 / PLOG / +1.00000000E+001 +2.39000000E+021 -3.17600000E+000 +1.09930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+027 -4.66100000E+000 +1.56430000E+004 / C6H11-1D3O=NC3H7CHO+C2H3 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / C6H11-2D1O=C6D2Y1+H +2.62000000E+025 -3.76300000E+000 +2.31650000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +2.14000000E+016 -1.92400000E+000 +1.59690000E+004 / PLOG / +1.00000000E+000 +5.85000000E+017 -2.09100000E+000 +1.67470000E+004 / PLOG / +1.00000000E+001 +2.56000000E+022 -3.17200000E+000 +1.99510000E+004 / PLOG / +1.00000000E+002 +2.62000000E+025 -3.76300000E+000 +2.31650000E+004 / C6H11-2D1O=C5H91-1+CH2O +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / C6H11-2D4O=SC3H5CHO+C2H5 +3.92000000E+027 -4.66100000E+000 +1.56430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+015 -2.10600000E+000 +8.43600000E+003 / PLOG / +1.00000000E+000 +3.16000000E+016 -2.02600000E+000 +8.58800000E+003 / PLOG / +1.00000000E+001 +2.39000000E+021 -3.17600000E+000 +1.09930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+027 -4.66100000E+000 +1.56430000E+004 / C6H11-2D4O=C3H5-S+C2H5CHO +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / C6H11-3D2O=C4H7CHO-2+CH3 +3.92000000E+027 -4.66100000E+000 +1.56430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+015 -2.10600000E+000 +8.43600000E+003 / PLOG / +1.00000000E+000 +3.16000000E+016 -2.02600000E+000 +8.58800000E+003 / PLOG / +1.00000000E+001 +2.39000000E+021 -3.17600000E+000 +1.09930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+027 -4.66100000E+000 +1.56430000E+004 / C6H11-3D2O=C4H71-1+CH3CHO +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: VINYLREACTIONPATHWAYS\R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C6H111-1+O2<=>HCO+PC4H9CHO +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.03000000E+018 -1.90000000E+000 +2.18700000E+003 / PLOG / +1.00000000E-001 +3.05000000E+018 -1.90000000E+000 +2.18600000E+003 / PLOG / +1.00000000E+000 +1.50000000E+019 -2.10000000E+000 +2.71200000E+003 / PLOG / +1.00000000E+001 +1.49000000E+022 -2.90000000E+000 +5.75200000E+003 / PLOG / +1.00000000E+002 +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 / C6H111-1+O2=>H+CO+PC4H9CHO +3.08000000E+021 -2.49000000E+000 +8.43900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.06000000E+018 -1.90000000E+000 +2.18700000E+003 / PLOG / +1.00000000E-001 +7.11000000E+018 -1.90000000E+000 +2.18600000E+003 / PLOG / +1.00000000E+000 +3.50000000E+019 -2.10000000E+000 +2.71200000E+003 / PLOG / +1.00000000E+001 +3.47000000E+022 -2.90000000E+000 +5.75200000E+003 / PLOG / +1.00000000E+002 +3.08000000E+021 -2.49000000E+000 +8.43900000E+003 / C6H111-1+O2<=>NC5H10CHO-1+O +9.28000000E+025 -3.80000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.16000000E+020 -2.67000000E+000 +6.74200000E+003 / PLOG / +1.00000000E-002 +1.24000000E+010 +6.20000000E-001 -2.77600000E+002 / PLOG / +1.00000000E-001 +7.02000000E+020 -2.67000000E+000 +6.71300000E+003 / PLOG / +1.00000000E-001 +1.29000000E+010 +6.20000000E-001 -2.47700000E+002 / PLOG / +3.16000000E-001 +8.97000000E+020 -2.70000000E+000 +6.72400000E+003 / PLOG / +3.16000000E-001 +1.51000000E+010 +6.00000000E-001 -1.62500000E+002 / PLOG / +1.00000000E+000 +6.45000000E+020 -2.65000000E+000 +6.48900000E+003 / PLOG / +1.00000000E+000 +1.84000000E+010 +5.80000000E-001 +3.84000000E+001 / PLOG / +3.16000000E+000 +4.09000000E+020 -2.53000000E+000 +6.40600000E+003 / PLOG / +3.16000000E+000 +8.86000000E+009 +6.70000000E-001 +2.48000000E+002 / PLOG / +1.00000000E+001 +1.60000000E+023 -3.22000000E+000 +8.69700000E+003 / PLOG / +1.00000000E+001 +6.67000000E+009 +7.20000000E-001 +7.78100000E+002 / PLOG / +3.16000000E+001 +2.85000000E+025 -3.77000000E+000 +1.15300000E+004 / PLOG / +3.16000000E+001 +1.43000000E+009 +9.20000000E-001 +1.21900000E+003 / PLOG / +1.00000000E+002 +9.28000000E+025 -3.80000000E+000 +1.39100000E+004 / PLOG / +1.00000000E+002 +7.14000000E+007 +1.28000000E+000 +1.40100000E+003 / C6H111-1+O2<=>C6H111O2-1 +3.41000000E+039 -8.04000000E+000 +1.43600000E+004 !\Author: SD !\Ref: C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !\Comment: WARNING PLOG / +1.00000000E-002 +1.55000000E+024 -5.45000000E+000 +9.66200000E+003 / PLOG / +1.00000000E-002 +1.78000000E-009 +4.15000000E+000 -4.70700000E+003 / PLOG / +1.00000000E-001 +3.48000000E+056 -1.50100000E+001 +1.91600000E+004 / PLOG / +1.00000000E-001 +2.36000000E+022 -4.52000000E+000 +2.83900000E+003 / PLOG / +3.16000000E-001 +1.25000000E+064 -1.69700000E+001 +2.12900000E+004 / PLOG / +3.16000000E-001 +2.00000000E+026 -5.43000000E+000 +2.72500000E+003 / PLOG / +1.00000000E+000 +3.34000000E+061 -1.57900000E+001 +2.01500000E+004 / PLOG / +1.00000000E+000 +6.13000000E+028 -5.89000000E+000 +3.15400000E+003 / PLOG / +3.16000000E+000 +7.34000000E+053 -1.31100000E+001 +1.73000000E+004 / PLOG / +3.16000000E+000 +2.14000000E+029 -5.80000000E+000 +3.52000000E+003 / PLOG / +1.00000000E+001 +4.16000000E+048 -1.12100000E+001 +1.60000000E+004 / PLOG / +1.00000000E+001 +3.48000000E+028 -5.37000000E+000 +3.63600000E+003 / PLOG / +3.16000000E+001 +2.33000000E+043 -9.38000000E+000 +1.48100000E+004 / PLOG / +3.16000000E+001 +3.32000000E+027 -4.95000000E+000 +3.61000000E+003 / PLOG / +1.00000000E+002 +3.41000000E+039 -8.04000000E+000 +1.43600000E+004 / PLOG / +1.00000000E+002 +1.03000000E+027 -4.72000000E+000 +3.68000000E+003 / C6H111O2-1<=>PC4H9CHO+HCO +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.66000000E+174 -5.55200000E+001 +6.03200000E+004 / PLOG / +1.00000000E-002 +2.27000000E+035 -7.97000000E+000 +3.12800000E+004 / PLOG / +1.00000000E-001 +9.03000000E+066 -1.72500000E+001 +4.81200000E+004 / PLOG / +1.00000000E-001 +2.08000000E+026 -4.96000000E+000 +2.87800000E+004 / PLOG / +3.16000000E-001 +1.82000000E+043 -9.87000000E+000 +3.79600000E+004 / PLOG / +3.16000000E-001 +1.45000000E+020 -3.08000000E+000 +2.66300000E+004 / PLOG / +1.00000000E+000 +8.64000000E+033 -6.88000000E+000 +3.43700000E+004 / PLOG / +1.00000000E+000 +1.06000000E+130 -3.93800000E+001 +5.47000000E+004 / PLOG / +3.16000000E+000 +7.29000000E+171 -4.35300000E+001 +1.91900000E+005 / PLOG / +3.16000000E+000 +2.35000000E+034 -6.87000000E+000 +3.57000000E+004 / PLOG / +1.00000000E+001 +1.03000000E+032 -6.06000000E+000 +3.55000000E+004 / PLOG / +1.00000000E+001 +2.18000000E+175 -5.37800000E+001 +6.85000000E+004 / PLOG / +3.16000000E+001 +1.85000000E+034 -6.57000000E+000 +3.85100000E+004 / PLOG / +3.16000000E+001 +1.07000000E+185 -5.42200000E+001 +8.89900000E+004 / PLOG / +1.00000000E+002 +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+002 +1.81000000E+000 +1.81000000E+004 / C6H111O2-1=>PC4H9CHO+H+CO +1.33000000E+030 -5.19000000E+000 +3.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.88000000E+174 -5.55200000E+001 +6.03200000E+004 / PLOG / +1.00000000E-002 +5.29000000E+035 -7.97000000E+000 +3.12800000E+004 / PLOG / +1.00000000E-001 +2.11000000E+067 -1.72500000E+001 +4.81200000E+004 / PLOG / +1.00000000E-001 +4.85000000E+026 -4.96000000E+000 +2.87800000E+004 / PLOG / +3.16000000E-001 +4.26000000E+043 -9.87000000E+000 +3.79600000E+004 / PLOG / +3.16000000E-001 +3.37000000E+020 -3.08000000E+000 +2.66300000E+004 / PLOG / +1.00000000E+000 +2.02000000E+034 -6.88000000E+000 +3.43700000E+004 / PLOG / +1.00000000E+000 +2.46000000E+130 -3.93800000E+001 +5.47000000E+004 / PLOG / +3.16000000E+000 +1.70000000E+172 -4.35300000E+001 +1.91900000E+005 / PLOG / +3.16000000E+000 +5.49000000E+034 -6.87000000E+000 +3.57000000E+004 / PLOG / +1.00000000E+001 +2.40000000E+032 -6.06000000E+000 +3.55000000E+004 / PLOG / +1.00000000E+001 +5.09000000E+175 -5.37800000E+001 +6.85000000E+004 / PLOG / +3.16000000E+001 +4.32000000E+034 -6.57000000E+000 +3.85100000E+004 / PLOG / +3.16000000E+001 +2.49000000E+185 -5.42200000E+001 +8.89900000E+004 / PLOG / +1.00000000E+002 +1.33000000E+030 -5.19000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+002 +1.09000000E+003 +1.81000000E+000 +1.81000000E+004 / C6H111O2-1<=>NC5H10CHO-1+O +4.30000000E+048 -1.03100000E+001 +5.60900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.70000000E+180 -4.81900000E+001 +1.69300000E+005 / PLOG / +1.00000000E-002 +1.47000000E+030 -6.64000000E+000 +4.11100000E+004 / PLOG / +1.00000000E-001 +3.90000000E+038 -8.69000000E+000 +4.27700000E+004 / PLOG / +1.00000000E-001 +9.65000000E-012 +5.96000000E+000 +2.28900000E+004 / PLOG / +3.16000000E-001 +4.57000000E+047 -1.12100000E+001 +4.70500000E+004 / PLOG / +3.16000000E-001 +3.95000000E+022 -3.71000000E+000 +3.62700000E+004 / PLOG / +1.00000000E+000 +7.62000000E+081 -2.12800000E+001 +6.50800000E+004 / PLOG / +1.00000000E+000 +2.39000000E+033 -6.62000000E+000 +4.12800000E+004 / PLOG / +3.16000000E+000 +1.86000000E+068 -1.68300000E+001 +6.06800000E+004 / PLOG / +3.16000000E+000 +6.37000000E+031 -5.96000000E+000 +4.12600000E+004 / PLOG / +1.00000000E+001 +2.02000000E+055 -1.26900000E+001 +5.58400000E+004 / PLOG / +1.00000000E+001 +2.13000000E+029 -5.10000000E+000 +4.07100000E+004 / PLOG / +3.16000000E+001 +1.11000000E+053 -1.17900000E+001 +5.66900000E+004 / PLOG / +3.16000000E+001 +4.66000000E+027 -4.50000000E+000 +4.05300000E+004 / PLOG / +1.00000000E+002 +4.30000000E+048 -1.03100000E+001 +5.60900000E+004 / PLOG / +1.00000000E+002 +5.99000000E+025 -3.85000000E+000 +4.01200000E+004 / C6H111-2+O2<=>CH2O+PC4H9CO +9.27000000E+021 -2.74000000E+000 +9.36400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.13000000E+020 -2.57000000E+000 +2.36600000E+003 / PLOG / +1.00000000E-001 +5.55000000E+020 -2.61000000E+000 +2.45800000E+003 / PLOG / +3.16000000E-001 +2.55000000E+021 -2.79000000E+000 +2.97400000E+003 / PLOG / +1.00000000E+000 +9.03000000E+022 -3.21000000E+000 +4.29600000E+003 / PLOG / +3.16000000E+000 +7.37000000E+024 -3.73000000E+000 +6.25900000E+003 / PLOG / +1.00000000E+001 +1.36000000E+025 -3.76000000E+000 +7.61400000E+003 / PLOG / +3.16000000E+001 +9.70000000E+024 -3.66000000E+000 +9.23200000E+003 / PLOG / +1.00000000E+002 +9.27000000E+021 -2.74000000E+000 +9.36400000E+003 / C6H111-2+O2<=>C6H111O2-2 +4.64000000E+030 -5.51000000E+000 +7.33000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.83000000E+031 -7.74000000E+000 +5.06100000E+003 / PLOG / +1.00000000E-001 +7.42000000E+039 -9.66000000E+000 +6.05200000E+003 / PLOG / +3.16000000E-001 +1.97000000E+042 -1.00500000E+001 +7.46300000E+003 / PLOG / +1.00000000E+000 +5.52000000E+042 -9.87000000E+000 +8.63300000E+003 / PLOG / +3.16000000E+000 +3.27000000E+041 -9.24000000E+000 +9.29700000E+003 / PLOG / +1.00000000E+001 +1.07000000E+039 -8.28000000E+000 +9.36200000E+003 / PLOG / +3.16000000E+001 +8.38000000E+034 -6.89000000E+000 +8.49900000E+003 / PLOG / +1.00000000E+002 +4.64000000E+030 -5.51000000E+000 +7.33000000E+003 / C6H111O2-2<=>CH2O+PC4H9CO +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.66000000E+174 -5.55200000E+001 +6.03200000E+004 / PLOG / +1.00000000E-002 +2.27000000E+035 -7.97000000E+000 +3.12800000E+004 / PLOG / +1.00000000E-001 +9.03000000E+066 -1.72500000E+001 +4.81200000E+004 / PLOG / +1.00000000E-001 +2.08000000E+026 -4.96000000E+000 +2.87800000E+004 / PLOG / +3.16000000E-001 +1.82000000E+043 -9.87000000E+000 +3.79600000E+004 / PLOG / +3.16000000E-001 +1.45000000E+020 -3.08000000E+000 +2.66300000E+004 / PLOG / +1.00000000E+000 +8.64000000E+033 -6.88000000E+000 +3.43700000E+004 / PLOG / +1.00000000E+000 +1.06000000E+130 -3.93800000E+001 +5.47000000E+004 / PLOG / +3.16000000E+000 +7.29000000E+171 -4.35300000E+001 +1.91900000E+005 / PLOG / +3.16000000E+000 +2.35000000E+034 -6.87000000E+000 +3.57000000E+004 / PLOG / +1.00000000E+001 +1.03000000E+032 -6.06000000E+000 +3.55000000E+004 / PLOG / +1.00000000E+001 +2.18000000E+175 -5.37800000E+001 +6.85000000E+004 / PLOG / +3.16000000E+001 +1.85000000E+034 -6.57000000E+000 +3.85100000E+004 / PLOG / +3.16000000E+001 +1.07000000E+185 -5.42200000E+001 +8.89900000E+004 / PLOG / +1.00000000E+002 +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+002 +1.81000000E+000 +1.81000000E+004 / C6H111-3+O2<=>C6H10D13+HO2 +3.27600000E-007 +5.42500000E+000 +7.58200000E+003 !\Author: SD !\Ref: DONTGEN, MALTE, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A(2019). !\Comment: WARNING C6H111-4+O2<=>C6H10D13+HO2 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !JET SURF 2.0, ADD 2505 KWZ !\Comment: WARNING C6H111-4+O2=C6H10D14+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H111-5+O2=C6H10D14+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H111-5+O2=C6H101-5+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H111-6+O2=C6H101-5+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H112-4+O2=C6H10D13+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H112-4+O2<=>C6H10D24+HO2 +2.00000000E+012 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C6H112-5+O2=C6H10D24+HO2 +1.07000000E+000 +3.71000000E+000 +7.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H112-5+O2=C6H10D14+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H112-6+O2=C6H10D14+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H113-1+O2=C6H10D13+HO2 +1.07000000E+000 +3.71000000E+000 +7.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D14+OH=C6H9-A+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D14+HO2=C6H9-A+H2O2 +1.73000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING OVCCCJVO+H=OVCCCVO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2CHO+HCO=OVCCCVO +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING OVCCCVO+O2=OVCCCJVO+HO2 +1.80000000E+016 +0.00000000E+000 +4.38440000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING OVCCCVO+H=OVCCCJVO+H2 +2.62000000E+005 +2.58000000E+000 +1.22000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING OVCCCVO+O=OVCCCJVO+OH +1.19000000E+013 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING OVCCCVO+OH=OVCCCJVO+H2O +7.46000000E+004 +2.60000000E+000 -2.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING OVCCCVO+HO2=OVCCCJVO+H2O2 +6.02000000E+012 +0.00000000E+000 +1.19230000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING OVCCCVO+CH3=OVCCCJVO+CH4 +1.42000000E-003 +4.58000000E+000 +1.96600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2CHO+CO=OVCCCJVO +1.51000000E+011 +0.00000000E+000 +4.18000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H11-1D4O=C2H5CHO+C3H5-A +3.13000000E+019 -1.90000000E+000 +1.06700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H11-1D5O=CH3CHO+C4H71-4 +2.90000000E+012 +4.00000000E-001 +1.10800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H11-1D6O=CH2O+C5H91-5 +2.90000000E+012 +4.00000000E-001 +1.10800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H11-2D5O=CH3CHO+C4H71-3 +3.13000000E+019 -1.90000000E+000 +1.06700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H11-2D6O=CH2O+C5H92-5 +2.90000000E+012 +4.00000000E-001 +1.10800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H11-3D1O=CH2O+C5H91-3 +5.98000000E+015 -1.10000000E+000 +9.94100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C6H12-1\C6H12-2\C6H12-3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC5H11CHO !\MECHCOMMENTS: KPS, 22 / 07 / 2015: SHOULD WE INCLUDE PELUCCHI C3-C5 ALDEHYDES NOW, AND UPDATE AS FAR AS C6 / C7 BASED ON HIS RATE RULES> !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ NC5H11CHO+O2<=>NC5H11CO+HO2 +3.01000000E+013 +0.00000000E+000 +3.91500000E+004 !\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING NC5H11CHO+O<=>NC5H11CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING NC5H11CHO+H<=>NC5H11CO+H2 +1.31000000E+005 +2.58000000E+000 +1.22000000E+003 !\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING NC5H11CHO+OH<=>NC5H11CO+H2O +3.37000000E+012 +0.00000000E+000 -6.19000000E+002 !\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING NC5H11CHO+HO2<=>NC5H11CO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING NC5H11CHO+CH3<=>NC5H11CO+CH4 +7.08000000E-004 +4.58000000E+000 +1.96600000E+003 !\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING NC5H11CHO+CH3O2<=>NC5H11CO+CH3O2H +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: !ANALOGY TO CH3CHO !\Comment: WARNING NC5H11CHO+OH<=>NC5H10CHO-1+H2O +5.52000000E+002 +3.12000000E+000 -1.17600000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+HO2<=>NC5H10CHO-1+H2O2 +3.44000000E+012 +5.00000000E-002 +1.78800000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+CH3O2<=>NC5H10CHO-1+CH3O2H +3.44000000E+012 +5.00000000E-002 +1.78800000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+OH<=>NC5H10CHO-2+H2O +4.68000000E+007 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+HO2<=>NC5H10CHO-2+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+CH3O2<=>NC5H10CHO-2+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+OH<=>NC5H10CHO-3+H2O +4.68000000E+007 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+HO2<=>NC5H10CHO-3+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+CH3O2<=>NC5H10CHO-3+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+OH<=>NC5H10CHO-4+H2O +4.68000000E+007 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+HO2<=>NC5H10CHO-4+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+CH3O2<=>NC5H10CHO-4+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+OH<=>NC5H10CHO-5+H2O +4.68000000E+007 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+HO2<=>NC5H10CHO-5+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H11CHO+CH3O2<=>NC5H10CHO-5+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ NC5H11CO<=>C5H11-1+CO +1.00000000E+011 +0.00000000E+000 +9.60000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C2H3CHO+NC3H7<=>NC5H10CHO-1 +1.23000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING HCO+C5H10-1<=>NC5H10CHO-2 +1.00000000E+011 +0.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H10CHO-3<=>CH2CHO+C4H8-1 +7.40000000E+011 +0.00000000E+000 +2.19700000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H10CHO-4<=>CH2CH2CHO+C3H6 +7.40000000E+011 +0.00000000E+000 +2.19700000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING NC5H10CHO-5<=>C3H6CHO-3+C2H4 +7.4000000E+011 +0.0000000E+000 +2.1970000E+004 !\AUTHOR: !\REF: WARNING NO REFERENCE !\COMMENT: WARNING !abs_c3h6cho-1 / c3h6cho-3 !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC5H11CHO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C6H10D13\C6H10D14\C6H10D24 !\MECHCOMMENTS: KPS, 22 / 07 / 2015: REACTIONS MOVED FROM "OTHER DECOMPOSITIONS" PART OF KWS C6 / C7 MECHANISM !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C6H10D13=C4H71-1+C2H3 +2.50000000E+016 +0.00000000E+000 +1.17987000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D13=C4H5-N+C2H5 +2.50000000E+016 +0.00000000E+000 +1.03887000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D13=CVCCJCVC+CH3 +2.50000000E+016 +0.00000000E+000 +7.16870000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D13+H=C6H111-3 +2.50000000E+011 +5.00000000E-001 +2.62000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !C6H10D13+H=C6H111-4 +2.50000000E+011 +5.00000000E-001 +2.62000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D13+H=C6H113-1 +4.25000000E+011 +5.00000000E-001 +1.23000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D13+H=C6H112-4 +2.50000000E+011 +5.00000000E-001 +2.62000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D13+O=>C5H91-3+HCO +2.00000000E+011 +0.00000000E+000 -1.05000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D13+OH=>C5H91-3+CH2O +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D13+O2<=>CVCCVCCJC+HO2 +3.87000000E+001 +3.52000000E+000 +3.62000000E+004 !\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C6H10D13+H<=>CVCCVCCJC+H2 +3.39900000E+005 +2.65300000E+000 +4.86869600E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D13+O<=>CVCCVCCJC+OH +9.68000000E-003 +4.54000000E+000 -2.46980000E+003 !\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING C6H10D13+OH<=>CVCCVCCJC+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D13+HO2<=>CVCCVCCJC+H2O2 +1.72000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C6H10D13+CH3=CVCCVCCJC+CH4 +8.99000000E+002 +2.84000000E+000 +5.77000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CVCCVCCJC+HO2<=>CVCCVCCOJC+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / CVCCVCCOJC<=>CH3CHO+C4H5-N +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / C6H10D14=C4H71-3+C2H3 +2.50000000E+016 +0.00000000E+000 +8.85870000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D14=C3H5-A+C3H5-S +2.50000000E+016 +0.00000000E+000 +8.85870000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D14=C5H7-14-1+CH3 2.50E+16 0.000 104087 !WAGNON1@LLNL.GOV! ESTIMATE C6H10D14+H=C6H111-4 +2.50000000E+011 +5.00000000E-001 +2.62000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D14+H=C6H111-5 +2.50000000E+011 +5.00000000E-001 +2.62000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D14+H=C6H112-5 +4.25000000E+011 +5.00000000E-001 +1.23000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D14+H=C6H112-6 +2.50000000E+011 +5.00000000E-001 +2.62000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D14+O=>C5H92-5+HCO +2.00000000E+011 +0.00000000E+000 -1.05000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D14+OH=>C5H92-5+CH2O +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D14+O2<=>CVCCJCVCC+HO2 +3.87000000E+001 +3.52000000E+000 +3.62000000E+004 !\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C6H10D14+H<=>CVCCJCVCC+H2 +3.39900000E+005 +2.65300000E+000 +4.86869600E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D14+O<=>CVCCJCVCC+OH +9.68000000E-003 +4.54000000E+000 -2.46980000E+003 !\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING C6H10D14+OH<=>CVCCJCVCC+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D14+HO2<=>CVCCJCVCC+H2O2 +1.72000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C6H10D14+CH3=CVCCJCVCC+CH4 +8.99000000E+002 +2.84000000E+000 +5.77000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CVCCJCVCC+HO2<=>CVCCOJCVCC+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / CVCCOJCVCC<=>C2H3CHO+C3H5-A +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / C6H10D24=P13DE1J+CH3 +4.30000000E+064 -1.33700000E+001 +1.34540000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.76000000E+078 -1.87200000E+001 +1.29850000E+005 / PLOG / +1.00000000E-002 +3.38000000E+059 -1.36100000E+001 +1.13290000E+005 / PLOG / +1.00000000E-001 +1.75000000E+077 -1.78900000E+001 +1.31540000E+005 / PLOG / +1.00000000E-001 +4.00000000E+060 -1.36600000E+001 +1.14890000E+005 / PLOG / +1.00000000E+000 +1.16000000E+076 -1.71700000E+001 +1.34430000E+005 / PLOG / +1.00000000E+000 +1.34000000E+055 -1.17900000E+001 +1.13840000E+005 / PLOG / +1.00000000E+001 +1.62000000E+072 -1.57500000E+001 +1.35960000E+005 / PLOG / +1.00000000E+001 +2.12000000E+047 -9.27000000E+000 +1.11510000E+005 / PLOG / +1.00000000E+002 +4.30000000E+064 -1.33700000E+001 +1.34540000E+005 / PLOG / +1.00000000E+002 +1.46000000E+039 -6.70000000E+000 +1.08740000E+005 / C6H10D24=C3H5-S+C3H5-S +1.35000000E+072 -1.65500000E+001 +1.43400000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +2.34000000E+074 -1.76900000E+001 +1.40800000E+005 / PLOG / +7.89000000E-002 +2.29000000E+074 -1.75100000E+001 +1.42100000E+005 / PLOG / +1.58000000E-001 +4.37000000E+073 -1.71300000E+001 +1.42900000E+005 / PLOG / +3.16000000E-001 +1.35000000E+072 -1.65500000E+001 +1.43400000E+005 / C6H10D24+H=C6H112-5 +2.50000000E+011 +5.00000000E-001 +2.62000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H10D24+H=C6H112-4 +2.50000000E+011 +5.00000000E-001 +2.62000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H2+C3H5-S=P13DE1J +3.19000000E+010 +0.00000000E+000 +6.95500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C6H10D13\C6H10D14\C6H10D24 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C6H10-15 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C3H5-A+C3H5-A(+M)<=>C6H101-5(+M) 2.58E+13 -0.12 -310!\Author: sp !\Ref: fitt !\Comment: WARNING LOW / 1.03E+67 -1.54E+01 1.03E+02 / TROE / +1.00E+02 1.00E-30 1.00E+02 2.10E+03/ AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C6H101-5+H<=>C6H9-A+H2 +6.75200000E+005 +2.36000000E+000 +2.07000000E+002 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C6H101-5+O2<=>C6H9-A+HO2 +4.00000000E+014 +0.00000000E+000 +3.88900000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C6H101-5+O=C6H9-A+OH +1.32000000E+006 +2.43000000E+000 +1.21000000E+003 !\Author: SP !\Ref: LLNL !\Comment: WARNING C6H101-5+OH=C6H9-A+H2O +4.04000000E+006 +2.20000000E+000 -4.37000000E+002 !\Author: SP !\Ref: LLNL !\Comment: WARNING C6H101-5+CH3=C6H9-A+CH4 +7.38000000E+000 +3.31000000E+000 +4.00200000E+003 !\Author: SP !\Ref: LLNL !\Comment: WARNING C6H101-5+HO2=C6H9-A+H2O2 +1.56000000E+000 +3.97000000E+000 +1.17020000E+004 !\Author: SP !\Ref: LLNL !A*2 FROM C4H8-1+HO2 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ C6H101-5+H=>C3H4-A+C3H5-A+H2 +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C6H101-5+H<=>C3H5-A+C3H6 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C6H9-A+HO2=>C3H5-A+C2H3CHO+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / IC6-1+H=IC6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-2+H=IC6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-3+H=IC6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-4+H=IC6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-5+H=IC6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H11-2+CH3=IC6 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7+IC3H7=IC6 +8.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H9+C2H5=IC6 +8.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H11+CH3=IC6 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+H=IC6-1+H2 +3.49000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+H=IC6-2+H2 +6.02000000E+005 +2.40000000E+000 +2.58300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+H=IC6-3+H2 +1.30000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+H=IC6-4+H2 +1.30000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+H=IC6-5+H2 +1.74500000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O=IC6-1+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O=IC6-2+OH +3.97000000E+005 +2.40100000E+000 +1.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O=IC6-3+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O=IC6-4+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O=IC6-5+OH +5.65000000E+013 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+OH=IC6-1+H2O +3.35000000E+006 +2.07800000E+000 +3.75600000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+OH=IC6-2+H2O +4.72000000E+010 +5.76000000E-001 -6.96000000E+001 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+OH=IC6-3+H2O +5.62000000E+011 +3.20000000E-001 +8.46500000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+OH=IC6-4+H2O +7.05100000E+009 +9.35000000E-001 +5.04700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+OH=IC6-5+H2O +1.36500000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3=IC6-1+CH4 +9.04000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3=IC6-2+CH4 +6.01000000E-010 +6.36000000E+000 +8.93000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3=IC6-3+CH4 +1.51000000E+000 +3.46000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3=IC6-4+CH4 +1.51000000E+000 +3.46000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3=IC6-5+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !!IC6+HO2=IC6-1+H2O2 4.080E+01 3.590 17160.0 !!IC6+HO2=IC6-2+H2O2 6.500E+02 3.010 12090.0 !!IC6+HO2=IC6-3+H2O2 9.480E+01 3.370 13720.0 !!IC6+HO2=IC6-4+H2O2 9.480E+01 3.370 13720.0 !!IC6+HO2=IC6-5+H2O2 2.040E+01 3.590 17160.0 ! sp : 60% NEW FIT IC6+HO2=IC6-1+H2O2 2.08E1 3.59 1.56E4 ! JORGE RULES IC6+HO2=IC6-2+H2O2 6.5E2 3.01 1.209E4 ! JORGE RULES ! IC6+HO2=IC6-3+H2O2 6.32E1 3.37 1.372E4 ! JORGE RULES ! IC6+HO2=IC6-4+H2O2 6.32E1 3.37 1.372E4 ! sp : 60% NEW FIT IC6+HO2=IC6-5+H2O2 1.04E1 3.59 1.56E4 IC6+CH3O2=IC6-1+CH3O2H +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3O2=IC6-2+CH3O2H +2.62000000E+002 +3.12000000E+000 +1.11000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3O2=IC6-3+CH3O2H +1.02000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3O2=IC6-4+CH3O2H +1.02000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3O2=IC6-5+CH3O2H +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3O=IC6-1+CH3OH +4.34000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3O=IC6-2+CH3OH +1.90000000E+010 +0.00000000E+000 +2.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3O=IC6-3+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3O=IC6-4+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+CH3O=IC6-5+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O2=IC6-1+HO2 +4.20000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O2=IC6-2+HO2 +7.00000000E+012 +0.00000000E+000 +4.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O2=IC6-3+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O2=IC6-4+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O2=IC6-5+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+C2H5=IC6-1+C2H6 +1.00000000E+011 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+C2H5=IC6-2+C2H6 +1.00000000E+011 +0.00000000E+000 +7.90000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+C2H5=IC6-3+C2H6 +5.00000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+C2H5=IC6-4+C2H6 +5.00000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+C2H5=IC6-5+C2H6 +5.00000000E+010 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+C2H3=IC6-1+C2H4 +1.00000000E+012 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+C2H3=IC6-2+C2H4 +2.00000000E+011 +0.00000000E+000 +1.43000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+C2H3=IC6-3+C2H4 +4.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+C2H3=IC6-4+C2H4 +4.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+C2H3=IC6-5+C2H4 +5.00000000E+011 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O2CHO=IC6-1+HO2CHO +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O2CHO=IC6-2+HO2CHO +2.62000000E+002 +3.12000000E+000 +1.11000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O2CHO=IC6-3+HO2CHO +1.02000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O2CHO=IC6-4+HO2CHO +1.02000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6+O2CHO=IC6-5+HO2CHO +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-1=C3H6+NC3H7 +3.74900000E+015 -6.10000000E-001 +2.97123000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-1=C5H10-1+CH3 +1.23400000E+013 +3.50000000E-001 +3.10782000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-2=IC4H8+C2H5 +1.05100000E+013 +1.20000000E-001 +2.76268000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-3=C5H10-2+CH3 +5.28800000E+012 +3.70000000E-001 +3.11294000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-3=CC5H10+CH3 +2.16400000E+010 +1.11000000E+000 +2.98996000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-4=C3H6+IC3H7 +8.10800000E+014 -3.50000000E-001 +2.69538000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-5=IC4H9+C2H4 +2.01800000E+014 -2.30000000E-001 +2.97273000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-1+O2=IC6D1+HO2 +4.02400000E+000 +3.32000000E+000 +1.08570000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-2+O2=IC6D1+HO2 +5.28900000E+001 +3.23000000E+000 +1.05918000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-2+O2=IC6D2+HO2 +8.04700000E+000 +3.32000000E+000 +1.28572000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-3+O2=IC6D2+HO2 +4.02400000E+000 +3.32000000E+000 +1.08570000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-3+O2=IC6D3+HO2 +8.04700000E+000 +3.32000000E+000 +1.28572000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-4+O2=IC6D3+HO2 +8.04700000E+000 +3.32000000E+000 +1.28572000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-4+O2=IC6D4+HO2 +2.64500000E+001 +3.23000000E+000 +1.05918000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-5+O2=IC6D4+HO2 +8.04700000E+000 +3.32000000E+000 +1.28572000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-1=IC6-4 +2.00000000E+011 +0.00000000E+000 +1.81000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-1=IC6-5 +3.00000000E+011 +0.00000000E+000 +1.41000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-2=IC6-5 +3.00000000E+011 +0.00000000E+000 +2.11000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+OH=IC6D1-1A+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+OH=IC6D1-3+H2O +2.76000000E+004 +2.64000000E+000 -1.91900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+OH=IC6D1-4+H2O +7.05100000E+009 +9.35000000E-001 +5.04700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+OH=IC6D1-5+H2O +1.36500000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+OH=IC6D1-3+H2O +6.24000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+OH=IC6D3-2+H2O +2.76000000E+004 +2.64000000E+000 -1.91900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+OH=IC6D2-5+H2O +1.36500000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+OH=IC6D3-1+H2O +3.35000000E+006 +2.07800000E+000 +3.75600000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+OH=IC6D3-2+H2O +6.14000000E+002 +3.20000000E+000 -3.50000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+OH=IC6D4-3+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+OH=IC6D4-1+H2O +3.35000000E+006 +2.07800000E+000 +3.75600000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+OH=IC6D4-2+H2O +4.72000000E+010 +5.76000000E-001 -6.96000000E+001 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+OH=IC6D4-3+H2O +2.76000000E+004 +2.64000000E+000 -1.91900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+H=IC6D1-1A+H2 +1.73000000E+005 +2.50000000E+000 +2.49200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+H=IC6D1-3+H2 +3.38000000E+005 +2.36000000E+000 +2.07000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+H=IC6D1-4+H2 +1.30000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+H=IC6D1-5+H2 +1.74500000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+H=IC6D1-3+H2 +3.46000000E+005 +2.50000000E+000 +2.49200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+H=IC6D3-2+H2 +3.38000000E+005 +2.36000000E+000 +2.07000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+H=IC6D2-5+H2 +1.74500000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+H=IC6D3-1+H2 +3.49000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+H=IC6D3-2+H2 +2.65000000E+006 +2.20000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+H=IC6D4-3+H2 +1.73000000E+005 +2.50000000E+000 +2.49200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+H=IC6D4-1+H2 +3.49000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+H=IC6D4-2+H2 +6.02000000E+005 +2.40000000E+000 +2.58300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+H=IC6D4-3+H2 +3.38000000E+005 +2.36000000E+000 +2.07000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+O=IC6D1-1A+OH +4.41000000E+005 +2.42000000E+000 +3.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+O=IC6D1-3+OH +6.60000000E+005 +2.43000000E+000 +1.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+O=IC6D1-4+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+O=IC6D1-5+OH +5.65000000E+013 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+O=IC6D1-3+OH +8.82000000E+005 +2.42000000E+000 +3.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+O=IC6D3-2+OH +6.60000000E+005 +2.43000000E+000 +1.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+O=IC6D2-5+OH +5.65000000E+013 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+O=IC6D3-1+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+O=IC6D3-2+OH +3.30000000E+005 +2.43000000E+000 -7.90000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+O=IC6D4-3+OH +4.41000000E+005 +2.42000000E+000 +3.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+O=IC6D4-1+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+O=IC6D4-2+OH +3.97000000E+005 +2.40100000E+000 +1.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+O=IC6D4-3+OH +6.60000000E+005 +2.43000000E+000 +1.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+O2=IC6D1-1A+HO2 +3.30000000E+012 +0.00000000E+000 +3.99000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+O2=IC6D1-3+HO2 +2.20000000E+012 +0.00000000E+000 +3.72200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+O2=IC6D1-4+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+O2=IC6D1-5+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+O2=IC6D1-3+HO2 +6.60000000E+012 +0.00000000E+000 +3.99000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+O2=IC6D3-2+HO2 +2.20000000E+012 +0.00000000E+000 +3.72200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+O2=IC6D2-5+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+O2=IC6D3-1+HO2 +4.20000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+O2=IC6D3-2+HO2 +1.10000000E+012 +0.00000000E+000 +3.52200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+O2=IC6D4-3+HO2 +3.30000000E+012 +0.00000000E+000 +3.99000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+O2=IC6D4-1+HO2 +4.20000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+O2=IC6D4-2+HO2 +7.00000000E+012 +0.00000000E+000 +4.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+O2=IC6D4-3+HO2 +2.20000000E+012 +0.00000000E+000 +3.72200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+HO2=IC6D1-1A+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+HO2=IC6D1-3+H2O2 +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+HO2=IC6D1-4+H2O2 +9.48000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+HO2=IC6D1-5+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+HO2=IC6D1-3+H2O2 +1.92800000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+HO2=IC6D3-2+H2O2 +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+HO2=IC6D2-5+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+HO2=IC6D3-1+H2O2 +4.08000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+HO2=IC6D3-2+H2O2 +1.81000000E+003 +2.50000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+HO2=IC6D4-3+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+HO2=IC6D4-1+H2O2 +4.08000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+HO2=IC6D4-2+H2O2 +6.50000000E+002 +3.01000000E+000 +1.20900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+HO2=IC6D4-3+H2O2 +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+CH3=IC6D1-1A+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+CH3=IC6D1-3+CH4 +3.69000000E+000 +3.31000000E+000 +4.00200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+CH3=IC6D1-4+CH4 +1.51000000E+000 +3.46000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+CH3=IC6D1-5+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+CH3=IC6D1-3+CH4 +4.42000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+CH3=IC6D3-2+CH4 +3.69000000E+000 +3.31000000E+000 +4.00200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+CH3=IC6D2-5+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+CH3=IC6D3-1+CH4 +9.04000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+CH3=IC6D3-2+CH4 +4.61000000E+000 +3.10000000E+000 +2.33000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+CH3=IC6D4-3+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+CH3=IC6D4-1+CH4 +9.04000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+CH3=IC6D4-2+CH4 +6.01000000E-010 +6.36000000E+000 +8.93000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+CH3=IC6D4-3+CH4 +3.69000000E+000 +3.31000000E+000 +4.00200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+CH3O=IC6D1-1A+CH3OH +9.00000000E+001 +2.95000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+CH3O=IC6D1-3+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+CH3O=IC6D1-4+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+CH3O=IC6D1-5+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+CH3O=IC6D1-3+CH3OH +1.80000000E+002 +2.95000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+CH3O=IC6D3-2+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+CH3O=IC6D2-5+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+CH3O=IC6D3-1+CH3OH +4.34000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+CH3O=IC6D3-2+CH3OH +1.00000000E+001 +2.85000000E+000 +5.23100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+CH3O=IC6D4-3+CH3OH +9.00000000E+001 +2.95000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+CH3O=IC6D4-1+CH3OH +4.34000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+CH3O=IC6D4-2+CH3OH +1.90000000E+010 +0.00000000E+000 +2.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+CH3O=IC6D4-3+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+CH3O2=IC6D1-1A+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+CH3O2=IC6D1-3+CH3O2H +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+CH3O2=IC6D1-4+CH3O2H +1.02000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+CH3O2=IC6D1-5+CH3O2H +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+CH3O2=IC6D1-3+CH3O2H +1.92800000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+CH3O2=IC6D3-2+CH3O2H +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+CH3O2=IC6D2-5+CH3O2H +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+CH3O2=IC6D3-1+CH3O2H +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+CH3O2=IC6D3-2+CH3O2H +1.81000000E+003 +2.50000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+CH3O2=IC6D4-3+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+CH3O2=IC6D4-1+CH3O2H +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+CH3O2=IC6D4-2+CH3O2H +2.62000000E+002 +3.12000000E+000 +1.11000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+CH3O2=IC6D4-3+CH3O2H +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+O2CHO=IC6D1-1A+HO2CHO +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+O2CHO=IC6D1-3+HO2CHO +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+O2CHO=IC6D1-4+HO2CHO +1.02000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+O2CHO=IC6D1-5+HO2CHO +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+O2CHO=IC6D1-3+HO2CHO +1.92800000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+O2CHO=IC6D3-2+HO2CHO +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+O2CHO=IC6D2-5+HO2CHO +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+O2CHO=IC6D3-1+HO2CHO +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+O2CHO=IC6D3-2+HO2CHO +1.81000000E+003 +2.50000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+O2CHO=IC6D4-3+HO2CHO +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+O2CHO=IC6D4-1+HO2CHO +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+O2CHO=IC6D4-2+HO2CHO +2.62000000E+002 +3.12000000E+000 +1.11000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+O2CHO=IC6D4-3+HO2CHO +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-1=IC6D1+H +5.00000000E+012 +0.00000000E+000 +4.00000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-2=IC6D1+H +5.00000000E+012 +0.00000000E+000 +4.36000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-2=IC6D2+H +5.00000000E+012 +0.00000000E+000 +4.36000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-3=IC6D2+H +5.00000000E+012 +0.00000000E+000 +3.60000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-3=IC6D3+H +5.00000000E+012 +0.00000000E+000 +3.79000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-4=IC6D3+H +5.00000000E+012 +0.00000000E+000 +3.79000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-4=IC6D4+H +2.00000000E+013 +0.00000000E+000 +4.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-5=IC6D4+H +1.29000000E+013 +0.00000000E+000 +3.86000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+OH=CH2O+C5H11-2 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+OH=NC3H7COCH3+CH3 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+OH=CH3COCH3+NC3H7 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+OH=C2H5CHO+IC3H7 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+OH=IC3H7CHO+C2H5 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+OH=CH3CHO+IC4H9 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+OH=CH2O+DC5H11 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+OH=DC5H10O+CH3 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+OH=IC6OH1-2J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1+OH=IC6OH2-1J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+OH=IC6OH2-3J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2+OH=IC6OH3-2J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+OH=IC6OH3-4J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3+OH=IC6OH4-3J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+OH=IC6OH4-5J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4+OH=IC6OH5-4J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1-1A=C3H4-A+NC3H7 +1.28000000E+028 -4.43000000E+000 +7.24000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1-3=B13DE2M+CH3 +7.17000000E+020 -2.49000000E+000 +5.22000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1-4=C3H6+C3H5-T +1.33000000E+022 -2.89000000E+000 +5.37000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1-5=IC4H7+C2H4 +4.96000000E+023 -3.55000000E+000 +4.36000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2-5=IC4H7-I1+C2H4 +2.01000000E+017 -1.32000000E+000 +4.33000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3-1=C5H81-3+CH3 +2.46000000E+012 -4.00000000E-002 +2.42000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3-2=IC6D13+H +2.19000000E+016 -5.20000000E-001 +4.91000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4-1=C3H6+C3H5-A +1.23000000E+018 -1.48000000E+000 +1.72000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4-2=IC4H8+C2H3 +8.22000000E+012 -2.60000000E-001 +3.73000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4-3=C5H81-3+CH3 +1.50000000E+015 -4.80000000E-001 +3.75000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1-1A+HO2=IC6D1-1AO+OH +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / IC6D1-3+HO2=IC6D1-3O+OH +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / IC6D3-2+HO2=IC6D3-2O+OH +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / IC6D4-3+HO2=IC6D4-3O+OH +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / IC6D1-1A+CH3O2=IC6D1-1AO+CH3O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / IC6D1-3+CH3O2=IC6D1-3O+CH3O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / IC6D3-2+CH3O2=IC6D3-2O+CH3O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / IC6D4-3+CH3O2=IC6D4-3O+CH3O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / IC6D1-1A+C2H5O2=IC6D1-1AO+C2H5O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / IC6D1-3+C2H5O2=IC6D1-3O+C2H5O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / IC6D3-2+C2H5O2=IC6D3-2O+C2H5O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / IC6D4-3+C2H5O2=IC6D4-3O+C2H5O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / IC6D1-3+O2=IC6D13+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1-4+O2=IC6D13+HO2 +1.07000000E+000 +3.71000000E+000 +7.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1-4+O2=IC6D14+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1-5+O2=IC6D14+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2-5+O2=IC6D24+HO2 +1.07000000E+000 +3.71000000E+000 +7.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3-1+O2=IC6D13+HO2 +1.07000000E+000 +3.71000000E+000 +7.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3-2+O2=IC6D13+HO2 +2.14000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4-1+O2=IC6D14+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4-2+O2=IC6D14+HO2 +2.14000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4-2+O2=IC6D24+HO2 +1.07000000E+000 +3.71000000E+000 +7.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4-3+O2=IC6D24+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D14+OH=IC6D14-1+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D14+OH=IC6D13-5R+H2O +2.76000000E+004 +2.64000000E+000 -1.91900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D14+HO2=IC6D14-1+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D14+HO2=IC6D13-5R+H2O2 +1.81000000E+003 +2.50000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H4-A+C3H5-A=IC6D14-1 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1-1AO=>CH2O+C3H4-A+C2H5 +1.50000000E+015 -1.07000000E+000 +3.04000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1-3O=IC3H5CHO+C2H5 +3.24000000E+022 -2.59000000E+000 +3.00000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D3-2O=NC52ONE-3+CH3 +7.18000000E+017 -1.20000000E+000 +2.84000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4-3O=C2H3CHO+IC3H7 +9.56000000E+016 -1.19000000E+000 +2.34000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1-5=IC6D1-1A +4.17000000E+011 +0.00000000E+000 +2.64000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1=IC4H7+C2H5 +1.00000000E+016 +0.00000000E+000 +7.10000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D2=CC5H9-B+CH3 +1.00000000E+016 +0.00000000E+000 +7.10000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4=C3H5-A+IC3H7 +1.00000000E+016 +0.00000000E+000 +7.10000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-1+HO2=IC6-1O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-2+HO2=IC6-2O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-3+HO2=IC6-3O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-4+HO2=IC6-4O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-5+HO2=IC6-5O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-1+CH3O2=IC6-1O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-2+CH3O2=IC6-2O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-3+CH3O2=IC6-3O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-4+CH3O2=IC6-4O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-5+CH3O2=IC6-5O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-1O=CH2O+C5H11-2 +5.50000000E+013 -2.10000000E-001 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-2O=NC3H7COCH3+CH3 +2.46000000E+018 -1.28000000E+000 +1.77000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-2O=CH3COCH3+NC3H7 +2.46000000E+018 -1.28000000E+000 +1.77000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-3O=C2H5CHO+IC3H7 +7.27000000E+018 -1.46000000E+000 +1.95000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-3O=IC3H7CHO+C2H5 +7.27000000E+018 -1.46000000E+000 +1.95000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-4O=DC5H10O+CH3 +1.28000000E+022 -2.58000000E+000 +2.18000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-4O=CH3CHO+IC4H9 +1.28000000E+022 -2.58000000E+000 +2.18000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6-5O=CH2O+DC5H11 +1.83000000E+017 -1.28000000E+000 +2.09000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H8CHO4-2=CH3CHCHO+C2H4 +1.33000000E+021 -2.30000000E+000 +2.50840000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CC5H9-AO=C4H71-3+CH2O +1.33000000E+021 -2.30000000E+000 +2.50840000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H91-4O=C3H5-A+CH3CHO +1.33000000E+021 -2.30000000E+000 +2.50840000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H92-5O=C4H71-3+CH2O +1.33000000E+021 -2.30000000E+000 +2.50840000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D13+H=IC6D13-1AR+H2 +6.02000000E+005 +2.40000000E+000 +2.58300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D13+O=IC6D13-1AR+OH +3.97000000E+005 +2.40000000E+000 +1.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D13+OH=IC6D13-1AR+H2O +4.84000000E+006 +1.80000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D13+O2=IC6D13-1AR+HO2 +7.00000000E+012 +0.00000000E+000 +4.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D13+HO2=IC6D13-1AR+H2O2 +6.50000000E+002 +3.00000000E+000 +1.20900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D13+H=IC6D13-5R+H2 +6.02000000E+005 +2.40000000E+000 +2.58300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D13+O=IC6D13-5R+OH +3.97000000E+005 +2.40000000E+000 +1.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D13+OH=IC6D13-5R+H2O +4.84000000E+006 +1.80000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D13+O2=IC6D13-5R+HO2 +7.00000000E+012 +0.00000000E+000 +4.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D13+HO2=IC6D13-5R+H2O2 +6.50000000E+002 +3.00000000E+000 +1.20900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H4-A+C3H5-S=IC6D13-1AR +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5D124+CH3=IC6D13-5R +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D1-4=IC6D13+H +1.32000000E+005 +2.28000000E+000 +3.32460000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D24+OH=IC6D13-5R+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D24+H=IC6D13-5R+H2 +1.73000000E+005 +2.50000000E+000 +2.49200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D24+O=IC6D13-5R+OH +4.41000000E+005 +2.42000000E+000 +3.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D24+O2=IC6D13-5R+HO2 +3.30000000E+012 +0.00000000E+000 +3.99000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D24+HO2=IC6D13-5R+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC6D4-2=IC6D24+H +1.32000000E+005 +2.28000000E+000 +3.32460000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5D124+H=NC5D124-5R+H2 +6.65000000E+005 +2.53000000E+000 +1.22400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5D124+O=NC5D124-5R+OH +3.75000000E+006 +1.90000000E+000 +3.74000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC5D124+OH=NC5D124-5R+H2O +3.10000000E+006 +2.00000000E+000 +3.43000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H2+C3H3=NC5D124-5R +3.16000000E+011 +0.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-1+H=I3C6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-2+H=I3C6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-3+H=I3C6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-4+H=I3C6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING AC5H11+CH3=I3C6 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9+C2H5=I3C6 +8.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H11-3+CH3=I3C6 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+H=I3C6-1+H2 +3.49000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+H=I3C6-2+H2 +2.60000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+H=I3C6-3+H2 +6.02000000E+005 +2.40000000E+000 +2.58300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+H=I3C6-4+H2 +1.74500000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+O=I3C6-1+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+O=I3C6-2+OH +5.62000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+O=I3C6-3+OH +3.97000000E+005 +2.40100000E+000 +1.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+O=I3C6-4+OH +5.65000000E+013 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+OH=I3C6-1+H2O +2.73100000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+OH=I3C6-2+H2O +1.41000000E+010 +9.35000000E-001 +5.04700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+OH=I3C6-3+H2O +4.72000000E+010 +5.76000000E-001 -6.96000000E+001 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+OH=I3C6-4+H2O +1.67500000E+006 +2.08000000E+000 +3.75600000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+CH3=I3C6-1+CH4 +9.04000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+CH3=I3C6-2+CH4 +3.02000000E+000 +3.46000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+CH3=I3C6-3+CH4 +6.01000000E-010 +6.36000000E+000 +8.93000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+CH3=I3C6-4+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !! I3C6+HO2=I3C6-1+H2O2 4.080E+01 3.590 17160.0 !! I3C6+HO2=I3C6-2+H2O2 1.896E+02 3.370 13720.0 !! I3C6+HO2=I3C6-3+H2O2 6.500E+02 3.010 12090.0 !! I3C6+HO2=I3C6-4+H2O2 2.040E+01 3.590 17160.0 !___FUEL+HO2_____________________ ! 60% NEW FIT_SP I3C6+HO2=I3C6-1+H2O2 2.08E1 3.59 1.56E4 !! JORGE ! I3C6+HO2=I3C6-2+H2O2 1.26E2 3.37 1.372E4 !! JORGE I3C6+HO2=I3C6-3+H2O2 6.5E2 3.01 1.209E4 ! 60% NEW FIT_SP I3C6+HO2=I3C6-4+H2O2 1.04E1 3.59 1.56E4 !___________________________________________ I3C6+CH3O2=I3C6-1+CH3O2H +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+CH3O2=I3C6-2+CH3O2H +2.04000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+CH3O2=I3C6-3+CH3O2H +2.62000000E+002 +3.12000000E+000 +1.11000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+CH3O2=I3C6-4+CH3O2H +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+CH3O=I3C6-1+CH3OH +4.34000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+CH3O=I3C6-2+CH3OH +2.90000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+CH3O=I3C6-3+CH3OH +1.90000000E+010 +0.00000000E+000 +2.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+CH3O=I3C6-4+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+O2=I3C6-1+HO2 +4.20000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+O2=I3C6-2+HO2 +2.80000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+O2=I3C6-3+HO2 +7.00000000E+012 +0.00000000E+000 +4.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+O2=I3C6-4+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+C2H5=I3C6-1+C2H6 +1.00000000E+011 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+C2H5=I3C6-2+C2H6 +1.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+C2H5=I3C6-3+C2H6 +1.00000000E+011 +0.00000000E+000 +7.90000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+C2H5=I3C6-4+C2H6 +5.00000000E+010 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+C2H3=I3C6-1+C2H4 +1.00000000E+012 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+C2H3=I3C6-2+C2H4 +8.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+C2H3=I3C6-3+C2H4 +2.00000000E+011 +0.00000000E+000 +1.43000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+C2H3=I3C6-4+C2H4 +5.00000000E+011 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+O2CHO=I3C6-1+HO2CHO +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+O2CHO=I3C6-2+HO2CHO +2.04000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+O2CHO=I3C6-3+HO2CHO +2.62000000E+002 +3.12000000E+000 +1.11000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6+O2CHO=I3C6-4+HO2CHO +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-1=C2H4+SC4H9 +3.07700000E+015 -5.60000000E-001 +2.65373000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-2=C5H10-2+CH3 +5.79500000E+011 +6.60000000E-001 +3.03193000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-2=C4H8-2+C2H5 +1.20600000E+013 +3.00000000E-002 +2.84306000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-3=AC5H10+CH3 +1.04900000E+010 +1.34000000E+000 +2.89300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-4=C4H8-1+C2H5 +2.07500000E+014 -2.70000000E-001 +2.89319000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-1+O2=I3C6D1+HO2 +8.04700000E+000 +3.32000000E+000 +1.28572000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-2+O2=I3C6D1+HO2 +2.64500000E+001 +3.23000000E+000 +1.05918000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-2+O2=I3C6D2+HO2 +4.02400000E+000 +3.32000000E+000 +1.08570000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-3+O2=I3C6D2+HO2 +1.60900000E+001 +3.32000000E+000 +1.28572000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-3+O2=I3C6D3+HO2 +2.64500000E+001 +3.23000000E+000 +1.05918000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-4+O2=I3C6D3+HO2 +4.02400000E+000 +3.32000000E+000 +1.08570000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-1=I3C6-4 +3.00000000E+011 +0.00000000E+000 +2.11000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-1=I3C6-2 +2.00000000E+011 +0.00000000E+000 +1.81000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+OH=I3C6D1-3+H2O +6.14000000E+002 +3.20000000E+000 -3.50000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+OH=I3C6D1-4+H2O +1.67500000E+006 +2.08000000E+000 +3.75600000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+OH=I3C6D1-5+H2O +7.05000000E+009 +9.35000000E-001 +5.04700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+OH=I3C6D1-6+H2O +1.36600000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+OH=I3C6D1-3+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+OH=I3C6D3-2+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+OH=I3C6D2-5+H2O +2.76000000E+004 +2.64000000E+000 -1.91900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+OH=I3C6D2-6+H2O +1.36600000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+OH=I3C6D3-1+H2O +2.73100000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+OH=I3C6D3-2+H2O +5.52000000E+004 +2.64000000E+000 -1.91900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+H=I3C6D1-3+H2 +2.65000000E+006 +2.20000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+H=I3C6D1-4+H2 +1.74500000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+H=I3C6D1-5+H2 +1.30000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+H=I3C6D1-6+H2 +1.74500000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+H=I3C6D1-3+H2 +1.73000000E+005 +2.50000000E+000 +2.49200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+H=I3C6D3-2+H2 +1.73000000E+005 +2.50000000E+000 +2.49200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+H=I3C6D2-5+H2 +3.38000000E+005 +2.36000000E+000 +2.07000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+H=I3C6D2-6+H2 +1.74500000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+H=I3C6D3-1+H2 +3.49000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+H=I3C6D3-2+H2 +6.76000000E+005 +2.36000000E+000 +2.07000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+O=I3C6D1-3+OH +3.30000000E+005 +2.43000000E+000 -7.90000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+O=I3C6D1-4+OH +5.65000000E+013 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+O=I3C6D1-5+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+O=I3C6D1-6+OH +5.65000000E+013 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+O=I3C6D1-3+OH +4.41000000E+005 +2.42000000E+000 +3.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+O=I3C6D3-2+OH +4.41000000E+005 +2.42000000E+000 +3.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+O=I3C6D2-5+OH +6.60000000E+005 +2.43000000E+000 +1.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+O=I3C6D2-6+OH +5.65000000E+013 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+O=I3C6D3-1+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+O=I3C6D3-2+OH +1.32000000E+006 +2.43000000E+000 +1.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+O2=I3C6D1-3+HO2 +1.10000000E+012 +0.00000000E+000 +3.52200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+O2=I3C6D1-4+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+O2=I3C6D1-5+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+O2=I3C6D1-6+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+O2=I3C6D1-3+HO2 +3.30000000E+012 +0.00000000E+000 +3.99000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+O2=I3C6D3-2+HO2 +3.30000000E+012 +0.00000000E+000 +3.99000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+O2=I3C6D2-5+HO2 +2.20000000E+012 +0.00000000E+000 +3.72200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+O2=I3C6D2-6+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+O2=I3C6D3-1+HO2 +4.20000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+O2=I3C6D3-2+HO2 +4.40000000E+012 +0.00000000E+000 +3.72200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+HO2=I3C6D1-3+H2O2 +1.81000000E+003 +2.50000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+HO2=I3C6D1-4+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+HO2=I3C6D1-5+H2O2 +9.48000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+HO2=I3C6D1-6+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+HO2=I3C6D1-3+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+HO2=I3C6D3-2+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+HO2=I3C6D2-5+H2O2 +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+HO2=I3C6D2-6+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+HO2=I3C6D3-1+H2O2 +4.08000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+HO2=I3C6D3-2+H2O2 +9.64000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+CH3=I3C6D1-3+CH4 +4.61000000E+000 +3.10000000E+000 +2.33000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+CH3=I3C6D1-4+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+CH3=I3C6D1-5+CH4 +1.51000000E+000 +3.46000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+CH3=I3C6D1-6+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+CH3=I3C6D1-3+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+CH3=I3C6D3-2+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+CH3=I3C6D2-5+CH4 +3.69000000E+000 +3.31000000E+000 +4.00200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+CH3=I3C6D2-6+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+CH3=I3C6D3-1+CH4 +9.04000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+CH3=I3C6D3-2+CH4 +7.38000000E+000 +3.31000000E+000 +4.00200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+CH3O=I3C6D1-3+CH3OH +1.00000000E+001 +2.85000000E+000 +5.23100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+CH3O=I3C6D1-4+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+CH3O=I3C6D1-5+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+CH3O=I3C6D1-6+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+CH3O=I3C6D1-3+CH3OH +9.00000000E+001 +2.95000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+CH3O=I3C6D3-2+CH3OH +9.00000000E+001 +2.95000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+CH3O=I3C6D2-5+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+CH3O=I3C6D2-6+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+CH3O=I3C6D3-1+CH3OH +4.34000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+CH3O=I3C6D3-2+CH3OH +8.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+CH3O2=I3C6D1-3+CH3O2H +1.81000000E+003 +2.50000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+CH3O2=I3C6D1-4+CH3O2H +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+CH3O2=I3C6D1-5+CH3O2H +1.02000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+CH3O2=I3C6D1-6+CH3O2H +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+CH3O2=I3C6D1-3+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+CH3O2=I3C6D3-2+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+CH3O2=I3C6D2-5+CH3O2H +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+CH3O2=I3C6D2-6+CH3O2H +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+CH3O2=I3C6D3-1+CH3O2H +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+CH3O2=I3C6D3-2+CH3O2H +9.64000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+O2CHO=I3C6D1-3+HO2CHO +1.81000000E+003 +2.50000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+O2CHO=I3C6D1-4+HO2CHO +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+O2CHO=I3C6D1-5+HO2CHO +1.02000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+O2CHO=I3C6D1-6+HO2CHO +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+O2CHO=I3C6D1-3+HO2CHO +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+O2CHO=I3C6D3-2+HO2CHO +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+O2CHO=I3C6D2-5+HO2CHO +4.82000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+O2CHO=I3C6D2-6+HO2CHO +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+O2CHO=I3C6D3-1+HO2CHO +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+O2CHO=I3C6D3-2+HO2CHO +9.64000000E+003 +2.55000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-1=I3C6D1+H +4.00000000E+012 +0.00000000E+000 +3.86000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-2=I3C6D1+H +2.00000000E+013 +0.00000000E+000 +4.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-2=I3C6D2+H +5.00000000E+013 +0.00000000E+000 +3.90000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-3=I3C6D2+H +5.00000000E+012 +0.00000000E+000 +4.26000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-3=I3C6D3+H +5.00000000E+012 +0.00000000E+000 +4.36000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-4=I3C6D3+H +5.00000000E+012 +0.00000000E+000 +3.60000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+OH=CH2O+AC5H11 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+OH=SC4H9CHO+CH3 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+OH=CH3CHO+SC4H9 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+OH=C2H5COCH3+C2H5 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+OH=CH2O+C5H11-3 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+OH=C2H5COC2H5+CH3 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+OH=C2H5COCH3+C2H5 +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+OH=I3C6OH1-2J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1+OH=I3C6OH2-1J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+OH=I3C6OH2-3J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2+OH=I3C6OH3-2J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+OH=I3C6OH3-4J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3+OH=I3C6OH4-3J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3+B13DE2M=I3C6D1-3 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H5+C4H6=I3C6D1-4 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3+C5H81-3=I3C6D1-5 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H4+C4H71-3=I3C6D1-6 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H72-2+C2H4=I3C6D2-6 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H71-2+C2H4=I3C6D3-1 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1-3+O2=I3C6D13+HO2 +1.07000000E+000 +3.71000000E+000 +7.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1-3+O2=I3C6D25+HO2 +1.07000000E+000 +3.71000000E+000 +7.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1-4+O2=I3C6D13+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1-5+O2=I3C6D25+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1-5+O2=I3C6D15+HO2 +1.07000000E+000 +3.71000000E+000 +7.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1-6+O2=I3C6D15+HO2 +1.07000000E+000 +3.71000000E+000 +7.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2-5+O2=I3C6D25+HO2 +1.07000000E+000 +3.71000000E+000 +7.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2-6+O2=I3C6D25+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3-1+O2=I3C6D13+HO2 +1.07000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3-2+O2=I3C6D13+HO2 +1.07000000E+000 +3.71000000E+000 +7.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D13+OH=I3C6D13-5+H2O +2.76000000E+004 +2.64000000E+000 -1.91900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D13+OH=I3C6D13-6+H2O +1.37000000E+007 +1.81300000E+000 +8.68000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D15+OH=I3C6D15-3+H2O +6.14000000E+002 +3.20000000E+000 -3.50000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D15+OH=I3C6D15-4+H2O +1.37000000E+007 +1.81300000E+000 +8.68000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D25+OH=I3C6D15-3+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D25+OH=I3C6D13-5+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D13+HO2=I3C6D13-5+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D13+HO2=I3C6D13-6+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D15+HO2=I3C6D15-3+H2O2 +1.81000000E+003 +2.50000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D15+HO2=I3C6D15-4+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D25+HO2=I3C6D15-3+H2O2 +1.73000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D25+HO2=I3C6D13-5+H2O2 +1.73000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H612+C2H3=I3C6D13-5 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H5-I+C2H4=I3C6D13-6 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D15-3+O2=C2H3COCH3+CH2CHO +1.20000000E+036 -7.25000000E+000 +3.36000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H6+C2H3=I3C6D15-4 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1-3+HO2=I3C6D1-3O+OH +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.89000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.47000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / I3C6D2-5+HO2=I3C6D2-5O+OH +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.89000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.47000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / I3C6D3-2+HO2=I3C6D3-2O+OH +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.89000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.47000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / I3C6D1-3+CH3O2=I3C6D1-3O+CH3O +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.89000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.47000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / I3C6D2-5+CH3O2=I3C6D2-5O+CH3O +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.89000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.47000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / I3C6D3-2+CH3O2=I3C6D3-2O+CH3O +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.89000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.47000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / I3C6D1-3+C2H5O2=I3C6D1-3O+C2H5O +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.89000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.47000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / I3C6D2-5+C2H5O2=I3C6D2-5O+C2H5O +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.89000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.47000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / I3C6D3-2+C2H5O2=I3C6D3-2O+C2H5O +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.89000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.47000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / I3C6D1-3O=C2H5COCH3+C2H3 +7.81300000E+013 -2.50000000E-001 +2.23300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1-4O=C5H91-3+CH2O +4.47000000E+015 -1.13000000E+000 +4.14000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1-5O=C4H71-3+CH3CHO +4.47000000E+015 -1.13000000E+000 +4.14000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CC5H9-A+CH2O=I3C6D1-6O +6.25000000E+010 +0.00000000E+000 +1.19000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2-5O=C4H72-2+CH3CHO +3.24000000E+022 -2.59000000E+000 +3.00000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2-6O=AC5H9-C+CH2O +6.88000000E+014 -8.90000000E-001 +7.26000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3-1O=AC5H9-A2+CH2O +6.88000000E+014 -8.90000000E-001 +7.26000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3-2O=C4H71-2+CH3CHO +3.23100000E+022 -2.63000000E+000 +3.03100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D1=C4H71-3+C2H5 +1.30200000E+021 -1.63900000E+000 +7.61400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D2=AC5H9-C+CH3 +1.90000000E+020 -1.58200000E+000 +7.59300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6D3=AC5H9-A2+CH3 +3.80000000E+020 -1.58200000E+000 +7.59300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-1+HO2=I3C6-1O+OH +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-2+HO2=I3C6-2O+OH +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-3+HO2=I3C6-3O+OH +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-4+HO2=I3C6-4O+OH +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-1+CH3O2=I3C6-1O+CH3O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-2+CH3O2=I3C6-2O+CH3O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-3+CH3O2=I3C6-3O+CH3O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING I3C6-4+CH3O2=I3C6-4O+CH3O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH2O+AC5H11=I3C6-1O +6.25000000E+010 +0.00000000E+000 +1.19000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+CH3=I3C6-2O +7.50000000E+010 +0.00000000E+000 +1.19000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3CHO+SC4H9=I3C6-2O +7.50000000E+010 +0.00000000E+000 +1.19000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H5COC2H5+CH3=I3C6-3O +8.50000000E+010 +0.00000000E+000 +1.19000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H5COCH3+C2H5=I3C6-3O +8.50000000E+010 +0.00000000E+000 +1.19000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H11-3+CH2O=I3C6-4O +6.25000000E+010 +0.00000000E+000 +1.19000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H6+CH2CHO=DC5H9O-A +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+O2=SC4H9CO+HO2 +1.20000000E+005 +2.50000000E+000 +3.75600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+OH=SC4H9CO+H2O +2.00000000E+006 +1.80000000E+000 -1.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+H=SC4H9CO+H2 +4.14000000E+009 +1.12000000E+000 +2.32000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+O=SC4H9CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+HO2=SC4H9CO+H2O2 +4.09000000E+004 +2.50000000E+000 +1.02000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+CH3=SC4H9CO+CH4 +2.89000000E-003 +4.62000000E+000 +3.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+CH3O=SC4H9CO+CH3OH +1.00000000E+012 +0.00000000E+000 +3.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+CH3O2=SC4H9CO+CH3O2H +4.09000000E+004 +2.50000000E+000 +1.02000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+OH=SC4H8CHO-1+H2O +5.28000000E+009 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+OH=SC4H8CHO-2+H2O +5.52000000E+002 +3.12000000E+000 -1.17600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+OH=SC4H8CHO-3+H2O +4.68000000E+007 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+OH=C4H8CHO4-2+H2O +5.28000000E+009 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+HO2=SC4H8CHO-1+H2O2 +2.37900000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+HO2=SC4H8CHO-2+H2O2 +3.44000000E+012 +5.00000000E-002 +1.78800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+HO2=SC4H8CHO-3+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+HO2=C4H8CHO4-2+H2O2 +2.37900000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+CH3O2=SC4H8CHO-1+CH3O2H +2.37900000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+CH3O2=SC4H8CHO-2+CH3O2H +3.44000000E+012 +5.00000000E-002 +1.78800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+CH3O2=SC4H8CHO-3+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CHO+CH3O2=C4H8CHO4-2+CH3O2H +2.37900000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9+HCO=SC4H9CHO +1.81000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC4H9CO=SC4H9+CO +1.00000000E+011 +0.00000000E+000 +9.60000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H3CHO+C2H5=SC4H8CHO-1 +1.00000000E+011 +0.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING HCO+C4H8-1=SC4H8CHO-1 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3+IC3H5CHO=SC4H8CHO-2 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING HCO+C4H8-2=SC4H8CHO-3 +1.00000000E+011 +0.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC3H5CHO+CH3=SC4H8CHO-3 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H5COC2H5+CH3O2=CH2CH2COC2H5+CH3O2H +2.37900000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C2H5COC2H5+CH3O2=CH3CHCOC2H5+CH3O2H +3.44000000E+012 +5.00000000E-002 +1.78800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING B13DE2M+O=B13DE2MJ+OH +1.05000000E+012 +7.00000000E-001 +5.88400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-1+H=NEC6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-3+H=NEC6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-4+H=NEC6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING BC5H11+CH3=NEC6 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC4H9+C2H5=NEC6 +8.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEOC5H11+CH3=NEC6 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+H=NEC6-1+H2 +5.23500000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+H=NEC6-3+H2 +1.30000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+H=NEC6-4+H2 +1.74500000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+O=NEC6-1+OH +1.69500000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+O=NEC6-3+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+O=NEC6-4+OH +5.65000000E+013 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+OH=NEC6-1+H2O +4.92000000E+007 +1.76000000E+000 +7.43000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+OH=NEC6-3+H2O +5.72000000E+006 +1.81100000E+000 -1.01550000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+OH=NEC6-4+H2O +1.36500000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+CH3=NEC6-1+CH4 +1.35600000E+000 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+CH3=NEC6-3+CH4 +1.51000000E+000 +3.46000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+CH3=NEC6-4+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+HO2=NEC6-1+H2O2 3.12E1 3.59 1.56E4 !! JORGE RULES NEC6+HO2=NEC6-3+H2O2 6.3E1 3.37 1.372E4 !! 60%_NEW FIT_SP NEC6+HO2=NEC6-4+H2O2 1.04E1 3.59 1.56E4 NEC6+CH3O2=NEC6-1+CH3O2H +2.08500000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+CH3O2=NEC6-3+CH3O2H +1.02000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+CH3O2=NEC6-4+CH3O2H +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+CH3O=NEC6-1+CH3OH +6.51000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+CH3O=NEC6-3+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+CH3O=NEC6-4+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+O2=NEC6-1+HO2 +6.30000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+O2=NEC6-3+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+O2=NEC6-4+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+C2H5=NEC6-1+C2H6 +1.50000000E+011 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+C2H5=NEC6-3+C2H6 +5.00000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+C2H5=NEC6-4+C2H6 +5.00000000E+010 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+C2H3=NEC6-1+C2H4 +1.50000000E+012 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+C2H3=NEC6-3+C2H4 +4.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+C2H3=NEC6-4+C2H4 +5.00000000E+011 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+O2CHO=NEC6-1+HO2CHO +2.08500000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+O2CHO=NEC6-3+HO2CHO +1.02000000E+001 +3.58000000E+000 +1.48100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6+O2CHO=NEC6-4+HO2CHO +6.95000000E-001 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-1=IC4H8+C2H5 +1.92600000E+017 -1.25000000E+000 +2.95063000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-1=AC5H10+CH3 +1.75000000E+015 -3.10000000E-001 +3.16195000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-3=BC5H10+CH3 +1.89600000E+016 -5.60000000E-001 +3.27235000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-4=TC4H9+C2H4 +1.10000000E+020 -1.87000000E+000 +2.54287000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-3+O2=NEC6D3+HO2 +2.64500000E+001 +3.23000000E+000 +1.05918000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-4+O2=NEC6D3+HO2 +8.04700000E+000 +3.32000000E+000 +1.28572000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3+OH=NEC6D3-1+H2O +4.92000000E+007 +1.76000000E+000 +7.43000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3+O=NEC6D3-1+OH +1.69500000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3+H=NEC6D3-1+H2 +5.23500000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3+CH3=NEC6D3-1+CH4 +1.35600000E+000 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3+HO2=NEC6D3-1+H2O2 +6.12000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3+CH3O=NEC6D3-1+CH3OH +6.51000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3+CH3O2=NEC6D3-1+CH3O2H +2.08500000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3+O2=NEC6D3-1+HO2 +6.30000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3+O2CHO=NEC6D3-1+HO2CHO +2.08500000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-3=NEC6D3+H +2.00000000E+013 +0.00000000E+000 +4.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-4=NEC6D3+H +1.29000000E+013 +0.00000000E+000 +3.86000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3+OH=CH3+TC4H9CHO +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3+OH=NEOC5H11+CH2O +2.00000000E+010 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3+OH=NEC6OH3-4J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3+OH=NEC6OH4-3J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3-1=CH3+B13DE2M +4.79200000E+017 -1.23000000E+000 +2.96400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3-1=C2H3+IC4H8 +2.50000000E+013 +0.00000000E+000 +4.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6D3=CC5H9-B+CH3 +1.00000000E+016 +0.00000000E+000 +7.10000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-1+HO2=NEC6-1O+OH +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-3+HO2=NEC6-3O+OH +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-4+HO2=NEC6-4O+OH +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-1+CH3O2=NEC6-1O+CH3O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-3+CH3O2=NEC6-3O+CH3O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-4+CH3O2=NEC6-4O+CH3O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-1O=CH2O+BC5H11 +5.50000000E+013 -2.10000000E-001 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-3O=TC4H9CHO+CH3 +1.28000000E+022 -2.58000000E+000 +2.18000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-3O=TC4H9+CH3CHO +7.27000000E+018 -1.46000000E+000 +1.95000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NEC6-4O=NEOC5H11+CH2O +1.83000000E+017 -1.28000000E+000 +2.09000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC4H9CHO+O2=TC4H9CO+HO2 +1.20000000E+005 +2.50000000E+000 +3.75600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC4H9CHO+OH=TC4H9CO+H2O +2.00000000E+006 +1.80000000E+000 -1.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC4H9CHO+H=TC4H9CO+H2 +4.14000000E+009 +1.12000000E+000 +2.32000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC4H9CHO+O=TC4H9CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC4H9CHO+HO2=TC4H9CO+H2O2 +4.09000000E+004 +2.50000000E+000 +1.02000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC4H9CHO+CH3=TC4H9CO+CH4 +2.89000000E-003 +4.62000000E+000 +3.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC4H9CHO+CH3O=TC4H9CO+CH3OH +1.00000000E+012 +0.00000000E+000 +3.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC4H9CHO+CH3O2=TC4H9CO+CH3O2H +4.09000000E+004 +2.50000000E+000 +1.02000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC4H9CHO+OH=TC4H8CHO+H2O +1.58400000E+010 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC4H9CHO+HO2=TC4H8CHO+H2O2 +7.13700000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC4H9CHO+CH3O2=TC4H8CHO+CH3O2H +7.13700000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING TC4H9CO=TC4H9+CO +1.00000000E+011 +0.00000000E+000 +9.60000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0520!XC6-1=XC6-2 +1.51000000E+008 +1.39000000E+000 +3.30000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0520!DUP !DONG 0520!XC6-1=XC6-2 +1.73000000E+006 +1.79000000E+000 +3.25000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0520!DUP XC6-1+H=XC6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-2+H=XC6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CC5H11+CH3=XC6 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC3H7+IC3H7=XC6 +8.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+H=XC6-1+H2 +6.98000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+H=XC6-2+H2 +1.20400000E+006 +2.40000000E+000 +2.58300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+O=XC6-1+OH +2.26000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+O=XC6-2+OH +7.94000000E+005 +2.40100000E+000 +1.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+OH=XC6-1+H2O +6.69400000E+006 +2.07800000E+000 +3.75600000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+OH=XC6-2+H2O +9.44000000E+010 +5.76000000E-001 -6.96000000E+001 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+CH3=XC6-1+CH4 +1.80800000E+000 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+CH3=XC6-2+CH4 +1.20200000E-009 +6.36000000E+000 +8.93000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !!60%_NEWFIT_SP XC6+HO2=XC6-1+H2O2 4.16E1 3.59 1.56E4 !! JORGE RULES XC6+HO2=XC6-2+H2O2 1.3E3 3.01 1.209E4 XC6+CH3O2=XC6-1+CH3O2H +2.78000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+CH3O2=XC6-2+CH3O2H +5.24000000E+002 +3.12000000E+000 +1.11000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+CH3O=XC6-1+CH3OH +8.68000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+CH3O=XC6-2+CH3OH +3.80000000E+010 +0.00000000E+000 +2.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+O2=XC6-1+HO2 +8.40000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+O2=XC6-2+HO2 +1.40000000E+013 +0.00000000E+000 +4.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+C2H5=XC6-1+C2H6 +2.00000000E+011 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+C2H5=XC6-2+C2H6 +2.00000000E+011 +0.00000000E+000 +7.90000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+C2H3=XC6-1+C2H4 +2.00000000E+012 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+C2H3=XC6-2+C2H4 +4.00000000E+011 +0.00000000E+000 +1.43000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+O2CHO=XC6-1+HO2CHO +2.78000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6+O2CHO=XC6-2+HO2CHO +5.24000000E+002 +3.12000000E+000 +1.11000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-1=CC5H10+CH3 +2.88700000E+012 +5.10000000E-001 +2.98264000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0520!XC6-1=C3H6+IC3H7 +3.56400000E+017 -1.18000000E+000 +2.62295000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-2=BC5H10+CH3 +1.59000000E+013 +3.50000000E-001 +3.06492000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-1+O2=XC6D1+HO2 +4.02400000E+000 +3.32000000E+000 +1.08570000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-2+O2=XC6D1+HO2 +5.28900000E+001 +3.23000000E+000 +1.05918000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-2+O2=XC6D2+HO2 +4.02400000E+000 +3.32000000E+000 +1.08570000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+OH=XC6D1-1A+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+OH=XC6D1-3+H2O +6.14000000E+002 +3.20000000E+000 -3.50000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+OH=XC6D1-4+H2O +3.34700000E+006 +2.07800000E+000 +3.75600000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D2+OH=XC6D1-3+H2O +1.24800000E+007 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+H=XC6D1-1A+H2 +1.73000000E+005 +2.50000000E+000 +2.49200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+H=XC6D1-3+H2 +2.65000000E+006 +2.20000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+H=XC6D1-4+H2 +3.49000000E+005 +2.69000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D2+H=XC6D1-3+H2 +6.92000000E+005 +2.50000000E+000 +2.49200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+CH3=XC6D1-1A+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+CH3=XC6D1-3+CH4 +4.61000000E+000 +3.10000000E+000 +2.33000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+CH3=XC6D1-4+CH4 +9.04000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D2+CH3=XC6D1-3+CH4 +8.84000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+HO2=XC6D1-1A+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+HO2=XC6D1-3+H2O2 +1.81000000E+003 +2.50000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+HO2=XC6D1-4+H2O2 +4.08000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D2+HO2=XC6D1-3+H2O2 +3.85600000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+CH3O=XC6D1-1A+CH3OH +9.00000000E+001 +2.95000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+CH3O=XC6D1-3+CH3OH +1.00000000E+001 +2.85000000E+000 +5.23100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+CH3O=XC6D1-4+CH3OH +4.34000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D2+CH3O=XC6D1-3+CH3OH +3.60000000E+002 +2.95000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+CH3O2=XC6D1-1A+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+CH3O2=XC6D1-3+CH3O2H +1.81000000E+003 +2.50000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+CH3O2=XC6D1-4+CH3O2H +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D2+CH3O2=XC6D1-3+CH3O2H +3.85600000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+O2=XC6D1-1A+HO2 +3.30000000E+012 +0.00000000E+000 +3.99000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+O2=XC6D1-3+HO2 +1.10000000E+012 +0.00000000E+000 +3.52200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+O2=XC6D1-4+HO2 +4.20000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D2+O2=XC6D1-3+HO2 +1.32000000E+013 +0.00000000E+000 +3.99000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+O=XC6D1-1A+OH +4.41000000E+005 +2.42000000E+000 +3.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+O=XC6D1-3+OH +3.30000000E+005 +2.43000000E+000 -7.90000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+O=XC6D1-4+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D2+O=XC6D1-3+OH +1.76400000E+006 +2.42000000E+000 +3.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+O2CHO=XC6D1-1A+HO2CHO +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+O2CHO=XC6D1-3+HO2CHO +1.81000000E+003 +2.50000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+O2CHO=XC6D1-4+HO2CHO +1.39000000E+000 +3.97000000E+000 +1.82800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D2+O2CHO=XC6D1-3+HO2CHO +3.85600000E+004 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING B13DE2M+CH3=XC6D1-4 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-1=XC6D1+H +1.00000000E+013 +0.00000000E+000 +3.60000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-2=XC6D1+H +5.00000000E+012 +0.00000000E+000 +4.36000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0520!XC6-2=XC6D2+H +5.00000000E+012 +0.00000000E+000 +4.36000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+OH=XC6OH1-2J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1+OH=XC6OH2-1J +1.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D2+OH=XC6OH2-3J +2.00000000E+012 +0.00000000E+000 -1.04200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H4-A+IC3H7=XC6D1-1A +2.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1-1A+HO2=XC6D1-1AO+OH +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / XC6D1-3+HO2=XC6D1-3O+OH +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / XC6D1-1A+CH3O2=XC6D1-1AO+CH3O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / XC6D1-3+CH3O2=XC6D1-3O+CH3O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / XC6D1-1A+C2H5O2=XC6D1-1AO+C2H5O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / XC6D1-3+C2H5O2=XC6D1-3O+C2H5O +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +6.90000000E+020 -2.68000000E+000 +2.29000000E+002 / PLOG / +1.00000000E-001 +4.50000000E+022 -3.18000000E+000 +1.76000000E+003 / PLOG / +1.00000000E+000 +8.61000000E+027 -4.63000000E+000 +6.41500000E+003 / PLOG / +2.00000000E+000 +1.92000000E+030 -5.28000000E+000 +8.57800000E+003 / PLOG / +5.00000000E+000 +5.46000000E+033 -6.22000000E+000 +1.18790000E+004 / PLOG / +1.00000000E+001 +2.98000000E+036 -6.97000000E+000 +1.46000000E+004 / PLOG / +3.00000000E+001 +5.58000000E+040 -8.14000000E+000 +1.90400000E+004 / PLOG / +5.00000000E+001 +4.44000000E+042 -8.67000000E+000 +2.10710000E+004 / XC6D1-4+O2=XC6D13+HO2 +2.14000000E+000 +3.71000000E+000 +7.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1-3+O2=XC6D13+HO2 +2.14000000E+000 +3.71000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D13+OH=XC6D13-1AR+H2O +6.24000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D13+HO2=XC6D13-1AR+H2O2 +3.46000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H4-A+C3H5-S=XC6D13-1AR +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1-3O=CH3+IC3H5COCH3 +1.19600000E+016 -1.10000000E+000 +9.94100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6D1=AC5H9-C+CH3 +1.00000000E+016 +0.00000000E+000 +7.10000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-1+HO2=XC6-1O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-2+HO2=XC6-2O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-1+CH3O2=XC6-1O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-2+CH3O2=XC6-2O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-1O=CH2O+CC5H11 +5.50000000E+013 -2.10000000E-001 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-2O=CH3COCH3+IC3H7 +2.46000000E+018 -1.28000000E+000 +1.77000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING XC6-2O=CH3+IC5Y3 +4.92000000E+018 -1.28000000E+000 +1.77000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5Y3+OH=IC5Y3-1J+H2O +5.52000000E+002 +3.12000000E+000 -1.17600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5Y3+OH=IC5Y3-2J+H2O +4.68000000E+007 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5Y3+OH=IC3H7COCH2+H2O +5.28000000E+009 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5Y3+HO2=IC5Y3-1J+H2O2 +3.44000000E+012 +5.00000000E-002 +1.78800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5Y3+HO2=IC5Y3-2J+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5Y3+HO2=IC3H7COCH2+H2O2 +2.37900000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5Y3+CH3O2=IC5Y3-1J+CH3O2H +3.44000000E+012 +5.00000000E-002 +1.78800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5Y3+CH3O2=IC5Y3-2J+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC5Y3+CH3O2=IC3H7COCH2+CH3O2H +2.37900000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H6+CH3CO=IC5Y3-1J +1.00000000E+011 +0.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC3H7+CH2CO=IC3H7COCH2 +1.00000000E+011 +0.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+OH=DC5H9O-C+H2O +4.68000000E+007 +1.61000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+OH=DC5H9O-B+H2O +5.28000000E+009 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+HO2=DC5H9O-C+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+HO2=DC5H9O-B+H2O2 +2.37900000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+CH3O2=DC5H9O-C+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+CH3O2=DC5H9O-B+CH3O2H +2.37900000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING SC3H5CHO+CH3=DC5H9O-C +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H8+HCO=DC5H9O-C +1.00000000E+011 +0.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H6+CH2CHO=DC5H9O-B +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+O2=IC4H9CO+HO2 +1.20000000E+005 +2.50000000E+000 +3.75600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+OH=IC4H9CO+H2O +2.00000000E+006 +1.80000000E+000 -1.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+H=IC4H9CO+H2 +4.14000000E+009 +1.12000000E+000 +2.32000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+O=IC4H9CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+HO2=IC4H9CO+H2O2 +4.09000000E+004 +2.50000000E+000 +1.02000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+CH3=IC4H9CO+CH4 +2.89000000E-003 +4.62000000E+000 +3.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+CH3O=IC4H9CO+CH3OH +1.00000000E+012 +0.00000000E+000 +3.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DC5H10O+CH3O2=IC4H9CO+CH3O2H +4.09000000E+004 +2.50000000E+000 +1.02000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IC4H9CO=IC4H9+CO +1.00000000E+011 +0.00000000E+000 +9.60000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H72-2CHO=HCO+C4H72-2 +1.00000000E+016 +0.00000000E+000 +8.70000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !IC3H5COCH3=SC3H5CO+CH3 +1.00000000E+016 +0.00000000E+000 +7.10000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C6H10-15 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: C6 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: C7 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NC7H16 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: 1.F_UNIMOLECULAR_DECOMPOSITION!REF !___________________________________________________________________________________________________________ NC7H16<=>C6H13-1+CH3 +5.41000000E+027 -3.35000000E+000 +9.19030000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.21000000E+084 -2.02000000E+001 +1.20586000E+005 / PLOG / +1.00000000E-001 +1.98000000E+069 -1.55800000E+001 +1.14157000E+005 / PLOG / +1.00000000E+000 +5.48000000E+051 -1.03600000E+001 +1.05321000E+005 / PLOG / +2.00000000E+000 +3.58000000E+046 -8.84000000E+000 +1.02532000E+005 / PLOG / +5.00000000E+000 +1.36000000E+040 -6.96000000E+000 +9.89900000E+004 / PLOG / +1.00000000E+001 +5.73000000E+035 -5.68000000E+000 +9.65250000E+004 / PLOG / +2.00000000E+001 +8.09000000E+031 -4.56000000E+000 +9.43240000E+004 / PLOG / +5.00000000E+001 +5.41000000E+027 -3.35000000E+000 +9.19030000E+004 / NC7H16<=>C5H11-1+C2H5 +8.45000000E+020 -1.24000000E+000 +8.74140000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.31000000E+077 -1.80300000E+001 +1.16934000E+005 / PLOG / +1.00000000E-001 +2.48000000E+061 -1.31100000E+001 +1.09490000E+005 / PLOG / +1.00000000E+000 +4.62000000E+043 -7.87000000E+000 +1.00282000E+005 / PLOG / +2.00000000E+000 +4.04000000E+038 -6.39000000E+000 +9.75090000E+004 / PLOG / +5.00000000E+000 +2.82000000E+032 -4.59000000E+000 +9.40620000E+004 / PLOG / +1.00000000E+001 +2.11000000E+028 -3.39000000E+000 +9.17110000E+004 / PLOG / +2.00000000E+001 +5.56000000E+024 -2.35000000E+000 +8.96450000E+004 / PLOG / +5.00000000E+001 +8.45000000E+020 -1.24000000E+000 +8.74140000E+004 / NC7H16<=>PC4H9+NC3H7 +1.21000000E+031 -4.01000000E+000 +9.12460000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.03000000E+087 -2.08700000E+001 +1.20084000E+005 / PLOG / +1.00000000E-001 +3.26000000E+072 -1.61900000E+001 +1.13496000E+005 / PLOG / +1.00000000E+000 +8.14000000E+054 -1.09700000E+001 +1.04592000E+005 / PLOG / +2.00000000E+000 +5.51000000E+049 -9.45000000E+000 +1.01803000E+005 / PLOG / +5.00000000E+000 +2.27000000E+043 -7.58000000E+000 +9.82720000E+004 / PLOG / +1.00000000E+001 +1.04000000E+039 -6.31000000E+000 +9.58230000E+004 / PLOG / +2.00000000E+001 +1.60000000E+035 -5.20000000E+000 +9.36400000E+004 / PLOG / +5.00000000E+001 +1.21000000E+031 -4.01000000E+000 +9.12460000E+004 / NC7H16<=>C7H15-1+H +2.96000000E+107 -2.68800000E+001 +1.51838000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.75000000E+101 -2.67400000E+001 +1.36707000E+005 / PLOG / +1.00000000E-001 +1.58000000E+109 -2.84500000E+001 +1.42837000E+005 / PLOG / +1.00000000E+000 +2.70000000E+116 -3.00700000E+001 +1.50954000E+005 / PLOG / +2.00000000E+000 +1.34000000E+117 -3.01400000E+001 +1.52681000E+005 / PLOG / +5.00000000E+000 +2.87000000E+116 -2.97800000E+001 +1.53956000E+005 / PLOG / +1.00000000E+001 +5.41000000E+114 -2.91700000E+001 +1.54079000E+005 / PLOG / +2.00000000E+001 +1.18000000E+112 -2.83100000E+001 +1.53502000E+005 / PLOG / +5.00000000E+001 +2.96000000E+107 -2.68800000E+001 +1.51838000E+005 / NC7H16<=>C7H15-2+H +5.42000000E+106 -2.65800000E+001 +1.48505000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.12000000E+104 -2.72600000E+001 +1.34548000E+005 / PLOG / +1.00000000E-001 +1.21000000E+112 -2.91600000E+001 +1.41621000E+005 / PLOG / +1.00000000E+000 +1.82000000E+118 -3.04800000E+001 +1.49382000E+005 / PLOG / +2.00000000E+000 +2.58000000E+118 -3.03900000E+001 +1.50791000E+005 / PLOG / +5.00000000E+000 +1.04000000E+117 -2.98300000E+001 +1.51596000E+005 / PLOG / +1.00000000E+001 +6.16000000E+114 -2.90800000E+001 +1.51369000E+005 / PLOG / +2.00000000E+001 +5.15000000E+111 -2.81100000E+001 +1.50481000E+005 / PLOG / +5.00000000E+001 +5.42000000E+106 -2.65800000E+001 +1.48505000E+005 / NC7H16<=>C7H15-3+H +5.42000000E+106 -2.65800000E+001 +1.48505000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.12000000E+104 -2.72600000E+001 +1.34548000E+005 / PLOG / +1.00000000E-001 +1.21000000E+112 -2.91600000E+001 +1.41621000E+005 / PLOG / +1.00000000E+000 +1.82000000E+118 -3.04800000E+001 +1.49382000E+005 / PLOG / +2.00000000E+000 +2.58000000E+118 -3.03900000E+001 +1.50791000E+005 / PLOG / +5.00000000E+000 +1.04000000E+117 -2.98300000E+001 +1.51596000E+005 / PLOG / +1.00000000E+001 +6.16000000E+114 -2.90800000E+001 +1.51369000E+005 / PLOG / +2.00000000E+001 +5.15000000E+111 -2.81100000E+001 +1.50481000E+005 / PLOG / +5.00000000E+001 +5.42000000E+106 -2.65800000E+001 +1.48505000E+005 / NC7H16<=>C7H15-4+H +2.71000000E+106 -2.65800000E+001 +1.48505000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +5.59000000E+103 -2.72600000E+001 +1.34548000E+005 / PLOG / +1.00000000E-001 +6.06000000E+111 -2.91600000E+001 +1.41621000E+005 / PLOG / +1.00000000E+000 +9.11000000E+117 -3.04800000E+001 +1.49382000E+005 / PLOG / +2.00000000E+000 +1.29000000E+118 -3.03900000E+001 +1.50791000E+005 / PLOG / +5.00000000E+000 +5.18000000E+116 -2.98300000E+001 +1.51596000E+005 / PLOG / +1.00000000E+001 +3.08000000E+114 -2.90800000E+001 +1.51369000E+005 / PLOG / +2.00000000E+001 +2.57000000E+111 -2.81100000E+001 +1.50481000E+005 / PLOG / +5.00000000E+001 +2.71000000E+106 -2.65800000E+001 +1.48505000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: 2.F_H_ABSTRACTION!REF !___________________________________________________________________________________________________________ NC7H16+H<=>C7H15-1+H2 +3.49000000E+005 +2.70000000E+000 +6.45000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+H<=>C7H15-2+H2 +2.60000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+H<=>C7H15-3+H2 +2.60000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+H<=>C7H15-4+H2 +1.30000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+O<=>C7H15-1+OH +1.13000000E+014 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+O<=>C7H15-2+OH +5.62000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+O<=>C7H15-3+OH +5.62000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+O<=>C7H15-4+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+OH<=>C7H15-1+H2O +2.73100000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING NC7H16+OH<=>C7H15-2+H2O +1.41000000E+010 +9.35000000E-001 +5.04700000E+002 !\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING NC7H16+OH<=>C7H15-3+H2O +1.14400000E+007 +1.81100000E+000 -1.01550000E+003 !\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING NC7H16+OH<=>C7H15-4+H2O +5.61700000E+011 +3.20000000E-001 +8.46500000E+002 !\Author: WARNING !\Ref: R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060 !\Comment: WARNING NC7H16+O2<=>C7H15-1+HO2 +4.20000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+O2<=>C7H15-2+HO2 +2.80000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+O2<=>C7H15-3+HO2 +2.80000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+O2<=>C7H15-4+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+HO2=C7H15-1+H2O2 +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: SP !\Ref: 60% OF NEW FIT !\Comment: WARNING NC7H16+HO2=C7H15-2+H2O2 1.26E+02 3.3700 13720 ! ABS : Jorge et al. NC7H16+HO2=C7H15-3+H2O2 1.26E+02 3.3700 13720 ! ABS : Jorge et al. NC7H16+HO2=C7H15-4+H2O2 6.32E+01 3.3700 13720 ! ABS : Jorge et al. NC7H16+CH3<=>C7H15-1+CH4 +9.04000000E-001 +3.60000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+CH3<=>C7H15-2+CH4 +1.68000000E+005 +2.10000000E+000 +7.57400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+CH3<=>C7H15-3+CH4 +1.68000000E+005 +2.10000000E+000 +7.57400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+CH3<=>C7H15-4+CH4 +8.40000000E+004 +2.10000000E+000 +7.57400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+CH3O<=>C7H15-1+CH3OH +3.16000000E+011 +0.00000000E+000 +7.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+CH3O<=>C7H15-2+CH3OH +2.19000000E+011 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+CH3O<=>C7H15-3+CH3OH +2.19000000E+011 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+CH3O<=>C7H15-4+CH3OH +1.09500000E+011 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+CH3O2<=>C7H15-1+CH3O2H 2.08E+01 3.59 1.76E+04!!\Author: sp !\Ref: 60% OF NEW FIT NC7H16+CH3O2<=>C7H15-2+CH3O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. NC7H16+CH3O2<=>C7H15-3+CH3O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. NC7H16+CH3O2<=>C7H15-4+CH3O2H 6.32E+01 3.370 15220 ! ABS : Jorge et al. NC7H16+C2H5O2<=>C7H15-1+C2H5O2H 2.08E+01 3.59 1.76E+04!!\Author: sp !\Ref: 60% OF NEW FIT NC7H16+C2H5O2<=>C7H15-2+C2H5O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. NC7H16+C2H5O2<=>C7H15-3+C2H5O2H 1.26E+02 3.370 15220 ! ABS : Jorge et al. NC7H16+C2H5O2<=>C7H15-4+C2H5O2H 6.32E+01 3.370 15220 ! ABS : Jorge et al. NC7H16+CH3CO3<=>C7H15-1+CH3CO3H +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+CH3CO3<=>C7H15-2+CH3CO3H +1.26000000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+CH3CO3<=>C7H15-3+CH3CO3H +1.26000000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+CH3CO3<=>C7H15-4+CH3CO3H +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+O2CHO<=>C7H15-1+HO2CHO +2.08000000E+001 +3.59000000E+000 +1.56000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+O2CHO<=>C7H15-2+HO2CHO +1.26000000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+O2CHO<=>C7H15-3+HO2CHO +1.26000000E+002 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+O2CHO<=>C7H15-4+HO2CHO +6.32000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+C2H3<=>C7H15-1+C2H4 +1.00000000E+012 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+C2H3<=>C7H15-2+C2H4 +8.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+C2H3<=>C7H15-3+C2H4 +8.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+C2H3<=>C7H15-4+C2H4 +4.00000000E+011 +0.00000000E+000 +1.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+C2H5<=>C7H15-1+C2H6 +1.00000000E+011 +0.00000000E+000 +1.34000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+C2H5<=>C7H15-2+C2H6 +1.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+C2H5<=>C7H15-3+C2H6 +1.00000000E+011 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NC7H16+C2H5<=>C7H15-4+C2H6 +5.00000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: 3.R_DECOMPOSITION!REF !___________________________________________________________________________________________________________ C7H15-1(+M)<=>C2H4+C5H11-1(+M) +7.94000000E+011 +3.30000000E-001 +2.72100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +2.80000000E-044 +1.87290000E+001 -6.02500000E+002 / TROE / -1.46600000E+001 +2.19000000E+002 +2.80000000E+001 +5.00000000E+004 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C7H15-2(+M)<=>PC4H9+C3H6(+M) +5.01000000E+011 +5.60000000E-001 +2.80922000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +8.90000000E-039 +1.69340000E+001 -6.02500000E+002 / TROE / -2.52700000E+001 +2.23000000E+002 +2.80000000E+001 +5.00000000E+004 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C7H15-3(+M)<=>NC3H7+C4H8-1(+M) +2.95000000E+012 +3.10000000E-001 +2.82571000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +2.00000000E-038 +1.68140000E+001 -6.02400000E+002 / TROE / -2.09600000E+001 +2.21000000E+002 +2.80000000E+001 +5.00000000E+004 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C7H15-3(+M)<=>C6H12-1+CH3(+M) +1.10000000E+011 +7.50000000E-001 +2.94016000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.06000000E-042 +1.80040000E+001 -6.02400000E+002 / TROE / -2.09400000E+001 +2.17000000E+002 +2.80000000E+001 +5.00000000E+004 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C7H15-4(+M)<=>C2H5+C5H10-1(+M) +5.89000000E+012 +3.10000000E-001 +2.82571000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +2.10000000E-038 +1.68970000E+001 -6.02500000E+002 / TROE / -2.75400000E+001 +2.24000000E+002 +2.80000000E+001 +5.00000000E+004 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ !___________________________________________________________________________________________________________ !\REACTIONCLASS: 4.R+O2=E+HO2!REF !___________________________________________________________________________________________________________ C7H15-1+O2<=>C7H14-1+HO2 +8.37000000E-001 +3.60000000E+000 +1.19600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-2+O2<=>C7H14-1+HO2 +5.35000000E-001 +3.70000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-2+O2<=>C7H14-2+HO2 +1.07000000E+000 +3.70000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-3+O2<=>C7H14-2+HO2 +1.07000000E+000 +3.70000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-3+O2<=>C7H14-3+HO2 +1.07000000E+000 +3.70000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-4+O2<=>C7H14-3+HO2 +2.14000000E+000 +3.70000000E+000 +9.32200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: 5.R_ISOMERIZATION!REF !___________________________________________________________________________________________________________ C7H15-1<=>C7H15-3 +1.38600000E+009 +9.80000000E-001 +3.37600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-1<=>C7H15-4 +2.54100000E+009 +3.50000000E-001 +1.97600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-2<=>C7H15-3 +9.58700000E+008 +1.39000000E+000 +3.97000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-1<=>C7H15-2 +5.47800000E+008 +1.62000000E+000 +3.87600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: 11.R+R'O2=RO+R'O!REF !___________________________________________________________________________________________________________ C7H15-1+HO2<=>C7H15-1O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-2+HO2<=>C7H15-2O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-3+HO2<=>C7H15-3O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-4+HO2<=>C7H15-4O+OH +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-1+CH3O2<=>C7H15-1O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-2+CH3O2<=>C7H15-2O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-3+CH3O2<=>C7H15-3O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-4+CH3O2<=>C7H15-4O+CH3O +9.00000000E+012 +0.00000000E+000 -1.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: 18.RO_DECOMPOSITION!REF !___________________________________________________________________________________________________________ C7H15-1O=>PC4H9+C2H4+CH2O +2.00000000E+013 +0.00000000E+000 +1.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-2O=>CH3CHO+C2H4+NC3H7 +2.00000000E+013 +0.00000000E+000 +1.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-3O=>NC3H7+CH3CO+C2H5 +2.00000000E+013 +0.00000000E+000 +1.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H15-4O=>HCO+NC3H7+NC3H7 +2.00000000E+013 +0.00000000E+000 +1.50000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: X1.DIONE_FORMATION!REF !___________________________________________________________________________________________________________ CH3CO+PC4H9<=>C6Y2 +2.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: X2.O2QOOH+R'=OQOOH+R'O,ETC!REF !___________________________________________________________________________________________________________ CH2CO+PC4H9<=>C6Y2-1J +1.76000000E+004 +2.48000000E+000 +6.13000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6Y3-6J<=>C2H5COCH2+C2H4 +2.34000000E+017 -1.12300000E+000 +3.11760000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6Y3-1J<=>NC3H7CO+C2H4 +1.00000000E+014 +0.00000000E+000 +1.80000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NC7H16 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C7H14-1\C7H14-2\C7H14-3 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: 6.E_H_ABSTRACTION!REF !___________________________________________________________________________________________________________ C7H14-2+H<=>C7H131-3+H2 +1.73000000E+005 +2.50000000E+000 +2.49200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+H<=>C7H132-4+H2 +3.38000000E+005 +2.40000000E+000 +2.07000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+H<=>C7H132-5+H2 +1.30000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+H<=>C7H132-6+H2 +1.30000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+H<=>C7H132-7+H2 +6.65000000E+005 +2.50000000E+000 +6.75600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+O<=>C7H131-3+OH +4.41000000E+005 +2.40000000E+000 +3.15000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+O<=>C7H132-4+OH +6.60000000E+005 +2.40000000E+000 +1.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+O<=>C7H132-5+OH +5.51000000E+005 +2.50000000E+000 +2.83000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+O<=>C7H132-6+OH +5.51000000E+005 +2.50000000E+000 +2.83000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+O<=>C7H132-7+OH +9.80000000E+005 +2.40000000E+000 +4.75000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+OH<=>C7H131-3+H2O +3.12000000E+006 +2.00000000E+000 -2.98000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+OH<=>C7H132-4+H2O +2.76000000E+004 +2.60000000E+000 -1.91900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+OH<=>C7H132-5+H2O +4.67000000E+007 +1.60000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+OH<=>C7H132-6+H2O +4.67000000E+007 +1.60000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+OH<=>C7H132-7+H2O +5.27000000E+009 +1.00000000E+000 +1.58600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+O2<=>C7H131-3+HO2 +3.30000000E+012 +0.00000000E+000 +3.99000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+O2<=>C7H132-4+HO2 +2.20000000E+012 +0.00000000E+000 +3.72200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+O2<=>C7H132-5+HO2 +2.00000000E+013 +0.00000000E+000 +4.96400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+O2<=>C7H132-6+HO2 +2.00000000E+013 +0.00000000E+000 +4.96400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+O2<=>C7H132-7+HO2 +3.00000000E+013 +0.00000000E+000 +5.22900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+HO2<=>C7H131-3+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+HO2<=>C7H132-4+H2O2 +4.82000000E+003 +2.50000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+HO2<=>C7H132-5+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+HO2<=>C7H132-6+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+HO2<=>C7H132-7+H2O2 +2.38000000E+004 +2.50000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3<=>C7H131-3+CH4 +2.21000000E+000 +3.50000000E+000 +5.67500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3<=>C7H132-4+CH4 +3.69000000E+000 +3.30000000E+000 +4.00200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3<=>C7H132-5+CH4 +1.51000000E+000 +3.50000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3<=>C7H132-6+CH4 +1.51000000E+000 +3.50000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3<=>C7H132-7+CH4 +4.52000000E-001 +3.60000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3O<=>C7H131-3+CH3OH +9.00000000E+001 +3.00000000E+000 +1.19900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3O<=>C7H132-4+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3O<=>C7H132-5+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3O<=>C7H132-6+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3O<=>C7H132-7+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3O2<=>C7H131-3+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3O2<=>C7H132-4+CH3O2H +4.82000000E+003 +2.50000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3O2<=>C7H132-5+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3O2<=>C7H132-6+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+CH3O2<=>C7H132-7+CH3O2H +2.38000000E+004 +2.50000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+H<=>C7H133-1+H2 +6.65000000E+005 +2.50000000E+000 +6.75600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+H<=>C7H132-4+H2 +3.38000000E+005 +2.40000000E+000 +2.07000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+H<=>C7H133-5+H2 +3.38000000E+005 +2.40000000E+000 +2.07000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+H<=>C7H133-6+H2 +1.30000000E+006 +2.40000000E+000 +4.47100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+H<=>C7H133-7+H2 +6.65000000E+005 +2.50000000E+000 +6.75600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+O<=>C7H133-1+OH +9.80000000E+005 +2.40000000E+000 +4.75000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+O<=>C7H132-4+OH +6.60000000E+005 +2.40000000E+000 +1.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+O<=>C7H133-5+OH +6.60000000E+005 +2.40000000E+000 +1.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+O<=>C7H133-6+OH +5.51000000E+005 +2.50000000E+000 +2.83000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+O<=>C7H133-7+OH +9.80000000E+005 +2.40000000E+000 +4.75000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+OH<=>C7H133-1+H2O +5.27000000E+009 +1.00000000E+000 +1.58600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+OH<=>C7H132-4+H2O +2.76000000E+004 +2.60000000E+000 -1.91900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+OH<=>C7H133-5+H2O +2.76000000E+004 +2.60000000E+000 -1.91900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+OH<=>C7H133-6+H2O +4.67000000E+007 +1.60000000E+000 -3.50000000E+001 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+OH<=>C7H133-7+H2O +5.27000000E+009 +1.00000000E+000 +1.58600000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+O2<=>C7H133-1+HO2 +3.00000000E+013 +0.00000000E+000 +5.22900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+O2<=>C7H132-4+HO2 +2.20000000E+012 +0.00000000E+000 +3.72200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+O2<=>C7H133-5+HO2 +2.20000000E+012 +0.00000000E+000 +3.72200000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+O2<=>C7H133-6+HO2 +2.00000000E+013 +0.00000000E+000 +4.96400000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+O2<=>C7H133-7+HO2 +3.00000000E+013 +0.00000000E+000 +5.22900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+HO2<=>C7H133-1+H2O2 +2.38000000E+004 +2.50000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+HO2<=>C7H132-4+H2O2 +4.82000000E+003 +2.50000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+HO2<=>C7H133-5+H2O2 +4.82000000E+003 +2.50000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+HO2<=>C7H133-6+H2O2 +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+HO2<=>C7H133-7+H2O2 +2.38000000E+004 +2.50000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3<=>C7H133-1+CH4 +4.52000000E-001 +3.60000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3<=>C7H132-4+CH4 +3.69000000E+000 +3.30000000E+000 +4.00200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3<=>C7H133-5+CH4 +3.69000000E+000 +3.30000000E+000 +4.00200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3<=>C7H133-6+CH4 +1.51000000E+000 +3.50000000E+000 +5.48100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3<=>C7H133-7+CH4 +4.52000000E-001 +3.60000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3O<=>C7H133-1+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3O<=>C7H132-4+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3O<=>C7H133-5+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3O<=>C7H133-6+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3O<=>C7H133-7+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3O2<=>C7H133-1+CH3O2H +2.38000000E+004 +2.50000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3O2<=>C7H132-4+CH3O2H +4.82000000E+003 +2.50000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3O2<=>C7H133-5+CH3O2H +4.82000000E+003 +2.50000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3O2<=>C7H133-6+CH3O2H +9.64000000E+003 +2.60000000E+000 +1.39100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+CH3O2<=>C7H133-7+CH3O2H +2.38000000E+004 +2.50000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C7H14-1+CH3<=>C7H131-1+CH4 +1.35000000E+000 +3.50000000E+000 +1.28500000E+004 !\Author: SD !\Ref: ANALOGY WITH C3H6+CH3 !\Comment: WARNING C7H14-1+CH3<=>C7H131-2+CH4 +8.40000000E-001 +3.50000000E+000 +1.16600000E+004 !\Author: SD !\Ref: ANALOGY WITH C3H6+CH3 !\Comment: WARNING C7H14-1+CH3<=>C7H131-3+CH4 +1.69400000E+002 +3.12000000E+000 +5.78000000E+003 !\Author: SD !\Ref: WANG, KUN, ET AL. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.9(2015) !\Comment: WARNING C7H14-1+CH3<=>C7H131-4+CH4 +8.40000000E+004 +2.13300000E+000 +7.57400000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE ! !\Comment: WARNING C7H14-1+CH3<=>C7H131-5+CH4 +8.40000000E+004 +2.13300000E+000 +7.57400000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE ! !\Comment: WARNING C7H14-1+CH3<=>C7H131-6+CH4 +8.40000000E+004 +2.13300000E+000 +7.57400000E+003 !\Author: WARNING !\Ref: WARNING NO REFERENCE ! !\Comment: WARNING C7H14-1+CH3<=>C7H131-7+CH4 +4.52000000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: W. TSANG, J. PHYS. CHEM. REF. DATA, 17, 1988, 887-951 !\Comment: WARNING C7H14-1+CH3O<=>C7H131-3+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING C7H14-1+CH3O<=>C7H131-4+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-1+CH3O<=>C7H131-5+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-1+CH3O<=>C7H131-6+CH3OH +1.45000000E+011 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-1+CH3O<=>C7H131-7+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: IN ARAMCO(TSANG '91) !\Comment: WARNING C7H14-1+CH3O2<=>C7H131-3+CH3O2H +3.91000000E-001 +3.97000000E+000 +1.37020000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C7H14-1+CH3O2<=>C7H131-4+CH3O2H +6.32000000E+001 +3.37000000E+000 +1.57200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C7H14-1+CH3O2<=>C7H131-5+CH3O2H +6.32000000E+001 +3.37000000E+000 +1.57200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C7H14-1+CH3O2<=>C7H131-6+CH3O2H +6.32000000E+001 +3.37000000E+000 +1.57200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C7H14-1+CH3O2<=>C7H131-7+CH3O2H +2.04000000E+001 +3.59000000E+000 +1.91600000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C7H14-1+H<=>C7H131-1+H2 +7.29100000E+005 +2.47300000E+000 +1.28670000E+004 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C7H14-1+H<=>C7H131-2+H2 +4.81200000E+006 +2.16500000E+000 +9.67858000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C7H14-1+H<=>C7H131-3+H2 +4.53300000E+005 +2.48700000E+000 +2.48324000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C7H14-1+H<=>C7H131-4+H2 +6.55700000E+005 +2.46200000E+000 +4.67850000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C7H14-1+H<=>C7H131-5+H2 +6.55700000E+005 +2.46200000E+000 +4.67850000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C7H14-1+H<=>C7H131-6+H2 +6.55700000E+005 +2.46200000E+000 +4.67850000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C7H14-1+H<=>C7H131-7+H2 +5.52400000E+004 +2.80900000E+000 +6.78265000E+003 !\Author: JP /KPS !\Ref: THIS WORK !\Comment: WB97XD /AUG-CC-PTVZ+CCSD(T) /TZ+MP2 /CBS CORRECTION C7H14-1+HO2<=>C7H131-1+H2O2 +9.57000000E+002 +3.05900000E+000 +2.07986000E+004 !\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING C7H14-1+HO2<=>C7H131-2+H2O2 +1.56000000E+004 +2.82000000E+000 +2.44279000E+004 !\Author: SD !\Ref: ANALOGY WITH C3H6+HO2 !\Comment: WARNING C7H14-1+HO2<=>C7H131-3+H2O2 +3.91000000E-001 +3.97000000E+000 +1.17020000E+004 !\Author: SD !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C7H14-1+HO2<=>C7H131-4+H2O2 +9.48000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C7H14-1+HO2<=>C7H131-5+H2O2 +9.48000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C7H14-1+HO2<=>C7H131-6+H2O2 +9.48000000E+001 +3.37000000E+000 +1.37200000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C7H14-1+HO2<=>C7H131-7+H2O2 +2.04000000E+001 +3.59000000E+000 +1.71600000E+004 !\Author: WARNING !\Ref: J. AGUILERA-IPARRAGUIRRE, H. J. CURRAN, W. KLOPPER, J. M. SIMMIE, J. PHYS. CHEM. A, 112, 2008, 7047-7054 !\Comment: WARNING C7H14-1+O<=>C7H131-1+OH +1.20000000E+011 +7.00000000E-001 +8.95910000E+003 !\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING C7H14-1+O<=>C7H131-2+OH +6.03000000E+010 +7.00000000E-001 +7.63200000E+003 !\Author: SD !\Ref: ANALOGY WITH C2H4+O !\Comment: WARNING C7H14-1+O<=>C7H131-3+OH +6.47000000E-003 +4.54000000E+000 -4.66980000E+003 !\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING C7H14-1+O<=>C7H131-4+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING C7H14-1+O<=>C7H131-5+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING C7H14-1+O<=>C7H131-6+OH +2.81000000E+013 +0.00000000E+000 +5.20000000E+003 !\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING C7H14-1+O<=>C7H131-7+OH +5.65000000E+013 +0.00000000E+000 +7.85000000E+003 !\Author: WARNING !\Ref: J. V. MICHAEL, D. G. KEIL, R. B. KLEMM, INT. J. CHEM. KINET., 15, 1983, 705-719 !\Comment: WARNING C7H14-1+O2<=>C7H131-1+HO2 +2.00000000E+013 +0.00000000E+000 +6.22700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-1+O2<=>C7H131-2+HO2 +1.00000000E+013 +0.00000000E+000 +5.87700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-1+O2<=>C7H131-3+HO2 +6.06000000E+001 +3.45000000E+000 +3.46000000E+004 !\Author: SD !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C7H14-1+O2<=>C7H131-4+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-1+O2<=>C7H131-5+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-1+O2<=>C7H131-6+HO2 +1.40000000E+013 +0.00000000E+000 +5.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-1+O2<=>C7H131-7+HO2 +2.10000000E+013 +0.00000000E+000 +5.28000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-1+OH<=>C7H131-1+H2O +6.93000000E+006 +1.92000000E+000 +4.96200000E+003 !\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING C7H14-1+OH<=>C7H131-2+H2O +3.00000000E+006 +1.97000000E+000 +2.84800000E+003 !\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING C7H14-1+OH<=>C7H131-3+H2O +2.02000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: WARNING !\Ref: VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011) !\Comment: WARNING C7H14-1+OH<=>C7H131-4+H2O +7.05000000E+009 +9.35000000E-001 +5.04700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-1+OH<=>C7H131-5+H2O +7.05000000E+009 +9.35000000E-001 +5.04700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-1+OH<=>C7H131-6+H2O +7.05000000E+009 +9.35000000E-001 +5.04700000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-1+OH<=>C7H131-7+H2O +1.36600000E+007 +1.81300000E+000 +8.68400000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: ALLYLIC_RADICALREACTIONS\ !___________________________________________________________________________________________________________ C7H131-3+CH3(+M)<=>C8H16-3(+M) +5.00000000E+013 -3.20000000E-001 -2.62300000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.95500000E+060 -1.28100000E+001 +6.25000000E+003 / TROE / +1.04000000E-001 +1.60600000E+003 +6.00000000E+004 +6.11800000E+003 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C7H131-3+CH3(+M)<=>I3C8D1(+M) +5.00000000E+013 -3.20000000E-001 -2.62300000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING LOW / +1.95500000E+060 -1.28100000E+001 +6.25000000E+003 / TROE / +1.04000000E-001 +1.60600000E+003 +6.00000000E+004 +6.11800000E+003 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C7H132-4+CH3(+M)<=>I2C8D3(+M) +5.00000000E+013 -3.20000000E-001 -2.62300000E+002 !\Author: SD !\Ref: WARNING !\Comment: WARNING LOW / +1.95500000E+060 -1.28100000E+001 +6.25000000E+003 / TROE / +1.04000000E-001 +1.60600000E+003 +6.00000000E+004 +6.11800000E+003 / AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C7H132-4+CH3(+M)<=>I4C8D2(+M) +5.00000000E+013 -3.20000000E-001 -2.62300000E+002 !\Author: SD !\Ref: WARNING !\Comment: WARNING LOW / +1.95500000E+060 -1.28100000E+001 +6.25000000E+003 / TROE / +1.04000000E-001 +1.60600000E+003 +6.00000000E+004 +6.11800000E+003 / AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: ALLYLIC_RADICAL+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C7H131-3+HO2<=>C7H13-1D3O+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C7H131-3+HO2<=>C7H13-2D1O+OH +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +5.10000000E+012 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +2.49000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +3.88500000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +1.46500000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +8.20000000E+003 +2.74000000E+000 +1.14440000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C7H13-1D3O<=>C2H3CHO+PC4H9 +6.69000000E+009 +9.09000000E-001 +9.30000000E+003 !\Author: WARNING !\Ref: YOU, XIAOQING, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 120.30(2016) !\Comment: WARNING C7H13-1D3O<=>PC4H9CHO+C2H3 +8.52000000E+025 -3.61000000E+000 +2.78634000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325-3346 !\Comment: WARNING C7H13-2D1O<=>CH2O+C6H111-1 +8.52000000E+025 -3.61000000E+000 +2.78634000E+004 !\Author: WARNING !\Ref: KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325-3346 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITIONO !___________________________________________________________________________________________________________ C7H14-1+O<=>CH2CHO+C5H11-1 +9.24000000E+008 +1.20000000E+000 -2.38300000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C7H14-1+O<=>C6H13-1+HCO +6.23000000E+009 +7.90000000E-001 -1.47000000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING C7H14-1+O<=>C6H12-1+CH2O +1.46000000E+005 +2.36500000E+000 -8.32100000E+002 !\Author: SD !\Ref: BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: 7.E_H_ADDITION!REF !___________________________________________________________________________________________________________ C7H14-1+H<=>C7H15-1 +1.20000000E+009 +1.30000000E+000 +1.04920000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-1+H<=>C7H15-2 +6.61000000E+008 +1.40000000E+000 -6.77600000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+H<=>C7H15-2 +3.89000000E+008 +1.60000000E+000 +5.79900000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+H<=>C7H15-3 +3.89000000E+008 +1.60000000E+000 +5.79900000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+H<=>C7H15-3 +3.89000000E+008 +1.60000000E+000 +5.79900000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+H<=>C7H15-4 +3.89000000E+008 +1.60000000E+000 +5.79900000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: 7A.E_WADDINGTON!REF !___________________________________________________________________________________________________________ C7H14-1+OH<=>C7H14OH-1J2 +5.58000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +1.65000000E+039 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +5.58000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +2.55000000E+063 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +2.57000000E+026 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +2.90000000E+072 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +2.33000000E+023 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +2.30000000E+026 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +4.47000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +1.24000000E+025 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +6.87000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +5.58000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +1.48000000E+021 -2.39000000E+000 +5.54300000E+003 / C7H14-1+OH<=>C7H14OH-2J1 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 !\Author: WARNING !\Ref: ANTONOV, IVAN O., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A119.28(2015) !\Comment: WARNING PLOG / +9.87000000E-004 +5.50000000E+038 -9.21000000E+000 +3.56500000E+003 / PLOG / +9.87000000E-004 +1.86000000E-040 +1.56000000E+001 -1.04000000E+004 / PLOG / +9.87000000E-003 +8.50000000E+062 -1.66700000E+001 +1.26000000E+004 / PLOG / +9.87000000E-003 +8.55000000E+025 -4.90000000E+000 +8.77900000E+002 / PLOG / +9.87000000E-002 +9.65000000E+071 -1.90200000E+001 +1.89400000E+004 / PLOG / +9.87000000E-002 +7.75000000E+022 -3.72000000E+000 +5.66500000E+002 / PLOG / +9.87000000E-001 +7.65000000E+025 -4.36000000E+000 +3.21500000E+003 / PLOG / +9.87000000E-001 +1.49000000E+026 -5.01000000E+000 +8.81100000E+002 / PLOG / +9.87000000E+000 +4.12000000E+024 -4.41000000E+000 +7.22000000E+002 / PLOG / +9.87000000E+000 +2.29000000E+020 -2.50000000E+000 +2.16000000E+003 / PLOG / +9.87000000E+001 +1.86000000E+018 -2.03000000E+000 -4.00000000E-001 / PLOG / +9.87000000E+001 +4.92000000E+020 -2.39000000E+000 +5.54300000E+003 / C7H14-2+OH<=>C7H14OH-2J3 +4.75000000E+012 +0.00000000E+000 -7.82000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2+OH<=>C7H14OH-3J2 +4.75000000E+012 +0.00000000E+000 -7.82000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+OH<=>C7H14OH-3J4 +4.75000000E+012 +0.00000000E+000 -7.82000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3+OH<=>C7H14OH-4J3 +4.75000000E+012 +0.00000000E+000 -7.82000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: HO2ELIMINATIONFROMRO2 !___________________________________________________________________________________________________________ C7H13OH1-1+OH=>NC3H7+C2H3+C2H2OH+H2O +1.01000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: SD !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED C7H13OH1-2+OH=>C2H5+C2H3+PC3H4OH-2+H2O +1.01000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: SD !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED C7H13OH2-1+OH=>NC3H7+C4H5-I+OH+H2O +1.01000000E+006 +2.20000000E+000 -4.37200000E+002 !\Author: SD !\Ref: S. S. VASU ET AL. J. PHYS. CHEM. A, 2011, 115, 2549?556 !\Comment: ANALOGY TO C4H8-1+OH<=>C4H71-3+H2O. DIVIDED BY 2. ALLYLIC H-ATOM ABSTRACTION FOLLOWED !___________________________________________________________________________________________________________ !\REACTIONCLASS: 8.ER_DECOMPOSITION!REF !___________________________________________________________________________________________________________ C4H6+NC3H7<=>C7H131-3 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H5-A+C4H8-1<=>C7H131-5 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H71-4+C3H6<=>C7H131-6 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H91-5+C2H4<=>C7H131-7 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H81-3+C2H5<=>C7H132-4 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C4H71-3+C3H6<=>C7H132-6 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H92-5+C2H4<=>C7H132-7 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H91-3+C2H4<=>C7H133-7 +1.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: 8A.ER+HO2=ERO+OH!REF !___________________________________________________________________________________________________________ C7H13-2D4O+OH<=>C7H132-4+HO2 +7.03000000E+015 -1.20000000E+000 +1.58900000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C7H13-3D5O+OH<=>C7H133-5+HO2 +7.03000000E+015 -1.20000000E+000 +1.58900000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C7H13-2D4O+CH3O<=>C7H132-4+CH3O2 +6.86000000E+017 -1.80000000E+000 +2.06500000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C7H13-3D5O+CH3O<=>C7H133-5+CH3O2 +6.86000000E+017 -1.80000000E+000 +2.06500000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C7H13-2D4O+C2H5O<=>C7H132-4+C2H5O2 +4.49000000E+014 -9.00000000E-001 +1.84900000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING C7H13-3D5O+C2H5O<=>C7H133-5+C2H5O2 +4.49000000E+014 -9.00000000E-001 +1.84900000E+004 !\Author: WARNING !\Ref: WARNING NO REFERENCE !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: 8B.ERO_DECOMPOSITION!REF !___________________________________________________________________________________________________________ C7H13-2D4O<=>SC3H5CHO+NC3H7 +3.13000000E+019 -1.90000000E+000 +1.06700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H13-3D5O<=>C4H7CHO-2+C2H5 +3.13000000E+019 -1.90000000E+000 +1.06700000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: 9.E_UNIMOLECULAR_DECOMPOSITION!REF !___________________________________________________________________________________________________________ C7H14-1<=>PC4H9+C3H5-A +3.17000000E+021 -1.62000000E+000 +7.53300000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-2<=>C4H71-3+NC3H7 +3.73500000E+021 -1.74000000E+000 +7.57100000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3<=>C5H91-3+C2H5 +5.94700000E+021 -1.85000000E+000 +7.57900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H14-3<=>C6H111-3+CH3 +5.94700000E+021 -1.85000000E+000 +7.67900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: X3.PRD_UNIMOLECULAR_DECOMPOSITION!REF !___________________________________________________________________________________________________________ !DONG 0425!C4H7CHO-2+O2<=>C5D2Y1-1R+HO2 +1.20000000E+005 +2.50000000E+000 +3.75600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0425!C4H7CHO-2+OH<=>C5D2Y1-1R+H2O +2.00000000E+006 +1.80000000E+000 -1.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0425!C4H7CHO-2+H<=>C5D2Y1-1R+H2 +4.14000000E+009 +1.12000000E+000 +2.32000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0425!C4H7CHO-2+O<=>C5D2Y1-1R+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0425!C4H7CHO-2+HO2<=>C5D2Y1-1R+H2O2 +4.09000000E+004 +2.50000000E+000 +1.02000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0425!C4H7CHO-2+CH3<=>C5D2Y1-1R+CH4 +2.89000000E-003 +4.62000000E+000 +3.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0425!C4H7CHO-2+CH3O<=>C5D2Y1-1R+CH3OH +1.00000000E+012 +0.00000000E+000 +3.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 0425!C4H7CHO-2+CH3O2<=>C5D2Y1-1R+CH3O2H +4.09000000E+004 +2.50000000E+000 +1.02000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5D2Y1-1R=>C2H5+CO+C2H2 +1.00000000E+011 +0.00000000E+000 +9.60000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6D2Y1+O2<=>C6D2Y1-1R+HO2 +1.20000000E+005 +2.50000000E+000 +3.75600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6D2Y1+OH<=>C6D2Y1-1R+H2O +2.00000000E+006 +1.80000000E+000 -1.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6D2Y1+H<=>C6D2Y1-1R+H2 +4.14000000E+009 +1.12000000E+000 +2.32000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6D2Y1+O<=>C6D2Y1-1R+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6D2Y1+HO2<=>C6D2Y1-1R+H2O2 +4.09000000E+004 +2.50000000E+000 +1.02000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6D2Y1+CH3<=>C6D2Y1-1R+CH4 +2.89000000E-003 +4.62000000E+000 +3.21000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6D2Y1+CH3O<=>C6D2Y1-1R+CH3OH +1.00000000E+012 +0.00000000E+000 +3.30000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6D2Y1+CH3O2<=>C6D2Y1-1R+CH3O2H +4.09000000E+004 +2.50000000E+000 +1.02000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6D2Y1-1R=>NC3H7+CO+C2H2 +1.00000000E+011 +0.00000000E+000 +9.60000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CH3CHO+CH2CHO<=>C4Y1-3OR +1.00000000E+011 +0.00000000E+000 +6.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: VINYLREACTIONPATHWAYS\R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C7H131-1+O2<=>HCO+NC5H11CHO +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.03000000E+018 -1.90000000E+000 +2.18700000E+003 / PLOG / +1.00000000E-001 +3.05000000E+018 -1.90000000E+000 +2.18600000E+003 / PLOG / +1.00000000E+000 +1.50000000E+019 -2.10000000E+000 +2.71200000E+003 / PLOG / +1.00000000E+001 +1.49000000E+022 -2.90000000E+000 +5.75200000E+003 / PLOG / +1.00000000E+002 +1.32000000E+021 -2.49000000E+000 +8.43900000E+003 / C7H131-1+O2=>H+CO+NC5H11CHO +3.08000000E+021 -2.49000000E+000 +8.43900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.06000000E+018 -1.90000000E+000 +2.18700000E+003 / PLOG / +1.00000000E-001 +7.11000000E+018 -1.90000000E+000 +2.18600000E+003 / PLOG / +1.00000000E+000 +3.50000000E+019 -2.10000000E+000 +2.71200000E+003 / PLOG / +1.00000000E+001 +3.47000000E+022 -2.90000000E+000 +5.75200000E+003 / PLOG / +1.00000000E+002 +3.08000000E+021 -2.49000000E+000 +8.43900000E+003 / C7H131-1+O2<=>C7H131-1O2 +3.41000000E+039 -8.04000000E+000 +1.43600000E+004 !\Author: SD !\Ref: C. FRANKLIN GOLDSMITH C2H3+O2 J. PHYS. CHEM. A !\Comment: WARNING PLOG / +1.00000000E-002 +1.55000000E+024 -5.45000000E+000 +9.66200000E+003 / PLOG / +1.00000000E-002 +1.78000000E-009 +4.15000000E+000 -4.70700000E+003 / PLOG / +1.00000000E-001 +3.48000000E+056 -1.50100000E+001 +1.91600000E+004 / PLOG / +1.00000000E-001 +2.36000000E+022 -4.52000000E+000 +2.83900000E+003 / PLOG / +3.16000000E-001 +1.25000000E+064 -1.69700000E+001 +2.12900000E+004 / PLOG / +3.16000000E-001 +2.00000000E+026 -5.43000000E+000 +2.72500000E+003 / PLOG / +1.00000000E+000 +3.34000000E+061 -1.57900000E+001 +2.01500000E+004 / PLOG / +1.00000000E+000 +6.13000000E+028 -5.89000000E+000 +3.15400000E+003 / PLOG / +3.16000000E+000 +7.34000000E+053 -1.31100000E+001 +1.73000000E+004 / PLOG / +3.16000000E+000 +2.14000000E+029 -5.80000000E+000 +3.52000000E+003 / PLOG / +1.00000000E+001 +4.16000000E+048 -1.12100000E+001 +1.60000000E+004 / PLOG / +1.00000000E+001 +3.48000000E+028 -5.37000000E+000 +3.63600000E+003 / PLOG / +3.16000000E+001 +2.33000000E+043 -9.38000000E+000 +1.48100000E+004 / PLOG / +3.16000000E+001 +3.32000000E+027 -4.95000000E+000 +3.61000000E+003 / PLOG / +1.00000000E+002 +3.41000000E+039 -8.04000000E+000 +1.43600000E+004 / PLOG / +1.00000000E+002 +1.03000000E+027 -4.72000000E+000 +3.68000000E+003 / C7H131-1O2<=>NC5H11CHO+HCO +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.66000000E+174 -5.55200000E+001 +6.03200000E+004 / PLOG / +1.00000000E-002 +2.27000000E+035 -7.97000000E+000 +3.12800000E+004 / PLOG / +1.00000000E-001 +9.03000000E+066 -1.72500000E+001 +4.81200000E+004 / PLOG / +1.00000000E-001 +2.08000000E+026 -4.96000000E+000 +2.87800000E+004 / PLOG / +3.16000000E-001 +1.82000000E+043 -9.87000000E+000 +3.79600000E+004 / PLOG / +3.16000000E-001 +1.45000000E+020 -3.08000000E+000 +2.66300000E+004 / PLOG / +1.00000000E+000 +8.64000000E+033 -6.88000000E+000 +3.43700000E+004 / PLOG / +1.00000000E+000 +1.06000000E+130 -3.93800000E+001 +5.47000000E+004 / PLOG / +3.16000000E+000 +7.29000000E+171 -4.35300000E+001 +1.91900000E+005 / PLOG / +3.16000000E+000 +2.35000000E+034 -6.87000000E+000 +3.57000000E+004 / PLOG / +1.00000000E+001 +1.03000000E+032 -6.06000000E+000 +3.55000000E+004 / PLOG / +1.00000000E+001 +2.18000000E+175 -5.37800000E+001 +6.85000000E+004 / PLOG / +3.16000000E+001 +1.85000000E+034 -6.57000000E+000 +3.85100000E+004 / PLOG / +3.16000000E+001 +1.07000000E+185 -5.42200000E+001 +8.89900000E+004 / PLOG / +1.00000000E+002 +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+002 +1.81000000E+000 +1.81000000E+004 / C7H131-1O2=>NC5H11CHO+H+CO +1.33000000E+030 -5.19000000E+000 +3.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.88000000E+174 -5.55200000E+001 +6.03200000E+004 / PLOG / +1.00000000E-002 +5.29000000E+035 -7.97000000E+000 +3.12800000E+004 / PLOG / +1.00000000E-001 +2.11000000E+067 -1.72500000E+001 +4.81200000E+004 / PLOG / +1.00000000E-001 +4.85000000E+026 -4.96000000E+000 +2.87800000E+004 / PLOG / +3.16000000E-001 +4.26000000E+043 -9.87000000E+000 +3.79600000E+004 / PLOG / +3.16000000E-001 +3.37000000E+020 -3.08000000E+000 +2.66300000E+004 / PLOG / +1.00000000E+000 +2.02000000E+034 -6.88000000E+000 +3.43700000E+004 / PLOG / +1.00000000E+000 +2.46000000E+130 -3.93800000E+001 +5.47000000E+004 / PLOG / +3.16000000E+000 +1.70000000E+172 -4.35300000E+001 +1.91900000E+005 / PLOG / +3.16000000E+000 +5.49000000E+034 -6.87000000E+000 +3.57000000E+004 / PLOG / +1.00000000E+001 +2.40000000E+032 -6.06000000E+000 +3.55000000E+004 / PLOG / +1.00000000E+001 +5.09000000E+175 -5.37800000E+001 +6.85000000E+004 / PLOG / +3.16000000E+001 +4.32000000E+034 -6.57000000E+000 +3.85100000E+004 / PLOG / +3.16000000E+001 +2.49000000E+185 -5.42200000E+001 +8.89900000E+004 / PLOG / +1.00000000E+002 +1.33000000E+030 -5.19000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+002 +1.09000000E+003 +1.81000000E+000 +1.81000000E+004 / C7H131-2+O2<=>CH2O+NC5H11CO +9.27000000E+021 -2.74000000E+000 +9.36400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +4.13000000E+020 -2.57000000E+000 +2.36600000E+003 / PLOG / +1.00000000E-001 +5.55000000E+020 -2.61000000E+000 +2.45800000E+003 / PLOG / +3.16000000E-001 +2.55000000E+021 -2.79000000E+000 +2.97400000E+003 / PLOG / +1.00000000E+000 +9.03000000E+022 -3.21000000E+000 +4.29600000E+003 / PLOG / +3.16000000E+000 +7.37000000E+024 -3.73000000E+000 +6.25900000E+003 / PLOG / +1.00000000E+001 +1.36000000E+025 -3.76000000E+000 +7.61400000E+003 / PLOG / +3.16000000E+001 +9.70000000E+024 -3.66000000E+000 +9.23200000E+003 / PLOG / +1.00000000E+002 +9.27000000E+021 -2.74000000E+000 +9.36400000E+003 / C7H131-2+O2<=>C7H131-2O2 +4.64000000E+030 -5.51000000E+000 +7.33000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.83000000E+031 -7.74000000E+000 +5.06100000E+003 / PLOG / +1.00000000E-001 +7.42000000E+039 -9.66000000E+000 +6.05200000E+003 / PLOG / +3.16000000E-001 +1.97000000E+042 -1.00500000E+001 +7.46300000E+003 / PLOG / +1.00000000E+000 +5.52000000E+042 -9.87000000E+000 +8.63300000E+003 / PLOG / +3.16000000E+000 +3.27000000E+041 -9.24000000E+000 +9.29700000E+003 / PLOG / +1.00000000E+001 +1.07000000E+039 -8.28000000E+000 +9.36200000E+003 / PLOG / +3.16000000E+001 +8.38000000E+034 -6.89000000E+000 +8.49900000E+003 / PLOG / +1.00000000E+002 +4.64000000E+030 -5.51000000E+000 +7.33000000E+003 / C7H131-2O2<=>CH2O+NC5H11CO +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.66000000E+174 -5.55200000E+001 +6.03200000E+004 / PLOG / +1.00000000E-002 +2.27000000E+035 -7.97000000E+000 +3.12800000E+004 / PLOG / +1.00000000E-001 +9.03000000E+066 -1.72500000E+001 +4.81200000E+004 / PLOG / +1.00000000E-001 +2.08000000E+026 -4.96000000E+000 +2.87800000E+004 / PLOG / +3.16000000E-001 +1.82000000E+043 -9.87000000E+000 +3.79600000E+004 / PLOG / +3.16000000E-001 +1.45000000E+020 -3.08000000E+000 +2.66300000E+004 / PLOG / +1.00000000E+000 +8.64000000E+033 -6.88000000E+000 +3.43700000E+004 / PLOG / +1.00000000E+000 +1.06000000E+130 -3.93800000E+001 +5.47000000E+004 / PLOG / +3.16000000E+000 +7.29000000E+171 -4.35300000E+001 +1.91900000E+005 / PLOG / +3.16000000E+000 +2.35000000E+034 -6.87000000E+000 +3.57000000E+004 / PLOG / +1.00000000E+001 +1.03000000E+032 -6.06000000E+000 +3.55000000E+004 / PLOG / +1.00000000E+001 +2.18000000E+175 -5.37800000E+001 +6.85000000E+004 / PLOG / +3.16000000E+001 +1.85000000E+034 -6.57000000E+000 +3.85100000E+004 / PLOG / +3.16000000E+001 +1.07000000E+185 -5.42200000E+001 +8.89900000E+004 / PLOG / +1.00000000E+002 +5.70000000E+029 -5.19000000E+000 +3.68000000E+004 / PLOG / +1.00000000E+002 +4.68000000E+002 +1.81000000E+000 +1.81000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C7H131-3+O2<=>C7H121-3+HO2 +3.27600000E-007 +5.42500000E+000 +7.58200000E+003 !\Author: SD !\Ref: DONTGEN, MALTE, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A(2019). !\Comment: WARNING C7H131-4+O2<=>C7H121-3+HO2 +1.00000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !JET SURF 2.0, ADD 2505 KWZ !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C7H14-1\C7H14-2\C7H14-3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C7H121-3\C7H121-4\C7H121-5\C7H121-6 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: ALKENYL-PEROXYREACTIONPATHWAYS\QOOH<=>PRODUCTS !___________________________________________________________________________________________________________ !C7H121-3+O2<=>CVCCVCCJCC+HO2 +3.87000000E+001 +3.52000000E+000 +3.62000000E+004 !\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING !C7H121-3+H<=>CVCCVCCJCC+H2 +3.39900000E+005 +2.65300000E+000 +4.86869600E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !C7H121-3+O<=>CVCCVCCJCC+OH +9.68000000E-003 +4.54000000E+000 -2.46980000E+003 !\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING !C7H121-3+OH<=>CVCCVCCJCC+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !C7H121-3+HO2<=>CVCCVCCJCC+H2O2 +1.72000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING !C7H121-3+CH3=CVCCVCCJCC+CH4 +8.99000000E+002 +2.84000000E+000 +5.77000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !CVCCVCCJCC+HO2<=>CVCCVCCOJCC+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING !PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / !PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / !PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / !PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / !PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / C7H121-3+O2<=>CVCCJCVCCC+HO2 +3.87000000E+001 +3.52000000E+000 +3.62000000E+004 !\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C7H121-3+H<=>CVCCJCVCCC+H2 +3.39900000E+005 +2.65300000E+000 +4.86869600E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H121-3+O<=>CVCCJCVCCC+OH +9.68000000E-003 +4.54000000E+000 -2.46980000E+003 !\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING C7H121-3+OH<=>CVCCJCVCCC+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H121-3+HO2<=>CVCCJCVCCC+H2O2 +1.72000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C7H121-3+CH3=CVCCJCVCCC+CH4 +8.99000000E+002 +2.84000000E+000 +5.77000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !DONG 1109!CVCCJCVCCC+HO2<=>CVCCVCCOJCC+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING CVCCJCVCCC+HO2<=>CVCCVCCOJCC+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / CVCCVCCOJCC<=>C2H5CHO+C4H5-N +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / C7H121-4+O2<=>CVCCJCVCCC+HO2 +3.87000000E+001 +3.52000000E+000 +3.62000000E+004 !\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C7H121-4+H<=>CVCCJCVCCC+H2 +3.39900000E+005 +2.65300000E+000 +4.86869600E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H121-4+O<=>CVCCJCVCCC+OH +9.68000000E-003 +4.54000000E+000 -2.46980000E+003 !\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING C7H121-4+OH<=>CVCCJCVCCC+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H121-4+HO2<=>CVCCJCVCCC+H2O2 +1.72000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C7H121-4+CH3=CVCCJCVCCC+CH4 +8.99000000E+002 +2.84000000E+000 +5.77000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CVCCJCVCCC+HO2<=>CVCCOJCVCCC+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / CVCCOJCVCCC<=>C2H3CHO+C4H71-1 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / C7H121-5+O2<=>CVCCJCCVCC+HO2 +3.87000000E+001 +3.52000000E+000 +3.62000000E+004 !\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C7H121-5+H<=>CVCCJCCVCC+H2 +3.39900000E+005 +2.65300000E+000 +4.86869600E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H121-5+O<=>CVCCJCCVCC+OH +9.68000000E-003 +4.54000000E+000 -2.46980000E+003 !\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING C7H121-5+OH<=>CVCCJCCVCC+H2O +4.46000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H121-5+HO2<=>CVCCJCCVCC+H2O2 +1.72000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C7H121-5+CH3=CVCCJCCVCC+CH4 +8.99000000E+002 +2.84000000E+000 +5.77000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CVCCJCCVCC+HO2<=>CVCCOJCCVCC+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / CVCCOJCCVCC<=>C2H3CHO+C4H71-3 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / C7H121-6+O2<=>CVCCJCCCVC+HO2 +7.74000000E+001 +3.52000000E+000 +3.62000000E+004 !\Author: WARNING !\Ref: ZHOU, CHONG-WEN, ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.9(2017) !\Comment: WARNING C7H121-6+H<=>CVCCJCCCVC+H2 +6.80000000E+005 +2.65300000E+000 +4.86869600E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H121-6+O<=>CVCCJCCCVC+OH +1.93600000E-002 +4.54000000E+000 -2.46980000E+003 !\Author: WARNING !\Ref: BEDJANIAN, YURI, AND JULIEN MORIN. THE JOURNAL OF PHYSICAL CHEMISTRY A 121.8(2017) !\Comment: WARNING C7H121-6+OH<=>CVCCJCCCVC+H2O +8.92000000E+006 +2.07200000E+000 +1.05080000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H121-6+HO2<=>CVCCJCCCVC+H2O2 +3.44000000E-001 +4.00000000E+000 +1.21030000E+004 !\Author: WARNING !\Ref: ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225 !\Comment: WARNING C7H121-6+CH3=CVCCJCCCVC+CH4 +1.79800000E+003 +2.84000000E+000 +5.77000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING CVCCJCCCVC+HO2<=>CVCCOJCCCVC+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011) !\Comment: WARNING PLOG / +1.00000000E-002 +1.02000000E+013 -1.58000000E-001 -1.41700000E+003 / PLOG / +1.00000000E-001 +4.98000000E+014 -6.42000000E-001 -3.49100000E+002 / PLOG / +1.00000000E+000 +7.77000000E+017 -1.52000000E+000 +2.37920000E+003 / PLOG / +1.00000000E+001 +2.93000000E+015 -6.84000000E-001 +3.61530000E+003 / PLOG / +1.00000000E+002 +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 / CVCCOJCCCVC<=>C2H3CHO+C4H71-3 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-001 +6.06000000E+016 -2.10600000E+000 +2.04360000E+004 / PLOG / +1.00000000E+000 +3.16000000E+017 -2.02600000E+000 +2.05880000E+004 / PLOG / +1.00000000E+001 +2.39000000E+022 -3.17600000E+000 +2.29930000E+004 / PLOG / +1.00000000E+002 +3.92000000E+028 -4.66100000E+000 +2.76430000E+004 / !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C7H121-3\C7H121-4\C7H121-5\C7H121-6 !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: C7 !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\KINETICS_MODULE: AROMATIC !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: CORE_TO_AROMATIC_LINKERS !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ L-C6H4+H<=>C-C6H4+H +1.40000000E+054 -1.17000000E+001 +3.45000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C-C6H4+H<=>C6H5 +2.40000000E+060 -1.36600000E+001 +2.95000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING L-C6H4+H<=>C6H5 +1.70000000E+078 -1.97200000E+001 +3.14000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C6H3+H<=>L-C6H4 +3.40000000E+043 -9.01000000E+000 +1.21200000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING L-C6H4+H<=>C6H3+H2 +1.33000000E+006 +2.53000000E+000 +9.24000000E+003 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING L-C6H4+OH<=>C6H3+H2O +3.10000000E+006 +2.00000000E+000 +4.30000000E+002 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C6H2+H<=>C6H3 +1.10000000E+030 -4.92000000E+000 +1.08000000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C6H3+H<=>C6H2+H2 +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C6H3+OH<=>C6H2+H2O +4.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING C6H3+H<=>C4H2+C2H2 +2.80000000E+023 -2.55000000E+000 +1.07800000E+004 !\Author: WARNING !\Ref: LASKIN ET AL. IJCK 32 589-614 2000 !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: CORE_TO_AROMATIC_LINKERS !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C6H6 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C6H6=C6H5+H +5.50000000E+038 -6.18000000E+000 +1.32000000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +1.35000000E+108 -2.58000000E+001 +1.82000000E+005 / PLOG / +1.00000000E+000 +6.31000000E+060 -1.24000000E+001 +1.48000000E+005 / PLOG / +1.00000000E+001 +5.50000000E+038 -6.18000000E+000 +1.32000000E+005 / FULVENE=C6H6 +2.95100000E+031 -4.97000000E+000 +8.84650000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +5.62300000E+081 -1.93600000E+001 +1.21500000E+005 / PLOG / +1.00000000E+000 +1.44500000E+045 -8.90000000E+000 +9.69990000E+004 / PLOG / +1.00000000E+001 +2.95100000E+031 -4.97000000E+000 +8.84650000E+004 / FULVENE=C6H5+H +8.51100000E+024 -4.97000000E+000 +1.13330000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +2.57000000E+097 -2.31600000E+001 +1.53470000E+005 / PLOG / +1.00000000E+000 +2.23900000E+068 -1.46500000E+001 +1.42570000E+005 / PLOG / +1.00000000E+001 +8.51100000E+024 -4.97000000E+000 +1.13330000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH_R_ABSTRACTION !___________________________________________________________________________________________________________ C6H6+H<=>C6H5+H2 +2.50000000E+014 +0.00000000E+000 +1.60000000E+004 !\Author: WARNING !\Ref: EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\Comment: WARNING C6H6+O2<=>C6H5+HO2 +6.30000000E+013 +0.00000000E+000 +6.00000000E+004 !\Author: WARNING !\Ref: EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\Comment: WARNING C6H6+O<=>C6H5+OH +2.00000000E+013 +0.00000000E+000 +1.47000000E+004 !\Author: WARNING !\Ref: EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\Comment: WARNING C6H6+OH<=>C6H5+H2O +1.20000000E+000 +4.10000000E+000 -3.01000000E+002 !\Author: WARNING !\Ref: CHEN&BOZ J. PHYS. CHEM. A 108 !\Comment: WARNING C6H6+HO2<=>C6H5+H2O2 +5.50000000E+012 +0.00000000E+000 +2.89000000E+004 !\Author: WARNING !\Ref: ESTIMATED !\Comment: WARNING C6H6+CH3<=>C6H5+CH4 +5.30000000E+002 +3.28850000E+000 +1.46010000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H5+CH2O<=>C6H6+HCO +8.55000000E+004 +2.19000000E+000 +3.80000000E+001 !\Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ FULVENE+H=C6H6+H +3.04200000E+036 -5.96800000E+000 +2.74800000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.32000000E-001 +4.32400000E+026 -3.44600000E+000 +1.26400000E+004 / PLOG / +1.00000000E+000 +3.63000000E+031 -4.74800000E+000 +1.83900000E+004 / PLOG / +1.32000000E+000 +1.83900000E+032 -4.93100000E+000 +1.93400000E+004 / PLOG / +1.32000000E+001 +3.04200000E+036 -5.96800000E+000 +2.74800000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ C6H5+HCO<=>C6H6+CO +8.55000000E+004 +2.19000000E+000 +3.80000000E+001 !\Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING THIS RATE CONSTANT IS ESTIMATED POORLY IT SEEMS !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C6H5=>H+C4H2+C2H2 +4.30000000E+012 +6.20000000E-001 +7.72940000E+004 !\Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ C6H6+O<=>C6H5O+H +2.20000000E+013 +0.00000000E+000 +4.53000000E+003 !\Author: WARNING !\Ref: ALZUETA ET AL. IJCK 32 !\Comment: WARNING C6H6+OH<=>C6H5OH+H +1.32000000E+002 +3.25000000E+000 +5.59000000E+003 !\Author: WARNING !\Ref: TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHI J. PHYS. CHEM. A, 2006, 110(15), 5081-5090 !\Comment: WARNING C6H6+O<=>C5H6+CO +2.23000000E+056 -1.16900000E+001 +5.55982000E+004 !\Author: WARNING !\Ref: C. A. TAATJES, ET AL, J. PHYS. CHEM. A 114(9)(2010) 3355-3370 !\Comment: WARNING PLOG / +1.00000000E-001 +7.22000000E+013 +1.20000000E-001 +1.17769000E+004 / PLOG / +1.00000000E+000 +6.02000000E+015 -4.90000000E-001 +1.49930000E+004 / PLOG / +1.00000000E+001 +1.38000000E+038 -6.71000000E+000 +3.46314000E+004 / PLOG / +5.00000000E+001 +1.57000000E+031 -4.73000000E+000 +3.35684000E+004 / PLOG / +5.00000000E+002 +2.23000000E+056 -1.16900000E+001 +5.55982000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5+HO2<=>C6H5O+OH +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5+O2<=>C6H5O+O +2.60000000E+013 +0.00000000E+000 +6.12000000E+003 !\Author: WARNING !\Ref: FRANK ET AL. SYMP(INT) COMBUST, [PROC] 1994, 25, 833. !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C6H6 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C6H5OH !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5O+H(+M)<=>C6H5OH(+M) +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\Comment: WKM ESTIMATED 0.5A_2E14 LOW / +1.00000000E+094 -2.18400000E+001 +1.38800000E+004 / TROE / +4.30000000E-002 +3.04200000E+002 +6.00000000E+004 +5.89600000E+003 / C6H4OH+H<=>C6H5OH +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING C6H5OH<=>C5H6+CO +4.31000000E+015 -6.10000000E-001 +7.41150000E+004 !\Author: WARNING !\Ref: WKM A FACTOR *0.5 TO FIT PYROLYSIS DATA !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C6H5OH+H<=>C6H5O+H2 +1.20000000E+014 +0.00000000E+000 +1.24000000E+004 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING !C6H5OH+O2<=>C6H5O+HO2 +1.00000000E+013 +0.00000000E+000 +3.88000000E+004 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING C6H5OH+O<=>C6H5O+OH +1.30000000E+013 +0.00000000E+000 +2.90000000E+003 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING C6H5OH+OH<=>C6H5O+H2O +1.40000000E+008 +1.40000000E+000 -9.60000000E+002 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING C6H5OH+HO2<=>C6H5O+H2O2 +1.00000000E+012 +0.00000000E+000 +1.00000000E+004 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING C6H5OH+CH3<=>C6H5O+CH4 +1.80000000E+011 +0.00000000E+000 +7.70000000E+003 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING C6H5OH+C3H5-A<=>C6H5O+C3H6 +4.90000000E+011 +0.00000000E+000 +9.40000000E+003 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING C6H5OH+C4H5-I<=>C6H5O+C4H6 +4.90000000E+011 +0.00000000E+000 +9.40000000E+003 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING C6H5OH+C6H5<=>C6H5O+C6H6 +4.90000000E+012 +0.00000000E+000 +4.40000000E+003 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING C6H5OH+H<=>C6H4OH+H2 +1.70000000E+014 +0.00000000E+000 +1.60000000E+004 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING C6H5OH+O<=>C6H4OH+OH +2.00000000E+013 +0.00000000E+000 +1.47000000E+004 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING C6H5OH+OH<=>C6H4OH+H2O +1.40000000E+013 +0.00000000E+000 +4.60000000E+003 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING C6H5OH+HO2<=>C6H4OH+H2O2 +4.00000000E+011 +0.00000000E+000 +2.89000000E+004 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING C6H5OH+CH3<=>C6H4OH+CH4 +2.00000000E+012 +0.00000000E+000 +1.50000000E+004 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C6H5O<=>CO+C5H5 +2.00000000E+011 +0.00000000E+000 +4.39000000E+004 !\Author: WARNING !\Ref: WKM A FACTOR REDUCED FROM 2.5E+11 TO 2.0E+11 TO FIT DATA BENZENE FLOW REACTOR DATA(LOVELL) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\O !___________________________________________________________________________________________________________ C6H5OH+O<=>OC6H4OH+H +1.60000000E+013 +0.00000000E+000 +3.40000000E+003 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5O+H<=>CO+C5H6 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING C6H5O+O<=>C5H5+CO2 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING C6H5O+O<=>OC6H4OH +2.60000000E+010 +4.70000000E-001 +8.00000000E+002 !\Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C6H4OH+O2<=>OC6H4OH+O +2.10000000E+013 +0.00000000E+000 +6.10000000E+003 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING OC6H4OH<=>C5H4OH+CO +7.40000000E+011 +0.00000000E+000 +4.38000000E+004 !\Author: WARNING !\Ref: DA COSTA ET AL. INT J CHEM KINET 35 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ !C6H5O+HO2<=>O-OC6H5OJ+OH +1.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: UP AND IT IS NOT SEEN IN THE EXPERIMENT !\Comment: 0.5A_2E12 !=========================================================================================================== !\SUBSPECIES: O-C6H4O2P-C6H4O2 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ P-C6H3O2+H=>2C2H2+2CO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING P-C6H3O2+O=>C2H2+HCCO+2CO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: O-C6H4O2P-C6H4O2 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C6H5OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C5H6 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ C5H6+C2H3<=>C6H6+CH3 +2.10000000E+067 -1.60800000E+001 +4.24600000E+004 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING C5H5+C5H6=>IND+CH3 +3.15000000E+025 -3.93500000E+000 +2.31080000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5+C5H6=>C6H6+C4H5-N +3.00000000E+029 -4.51500000E+000 +4.08730000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5+C5H6=>C6H5C2H3+C2H3 +2.40000000E+065 -1.42000000E+001 +7.46450000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5+C5H5=>C10H9+H +5.24000000E+014 -8.53000000E-001 +3.65000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5+C5H5<=>C10H10 +8.00000000E+012 +0.00000000E+000 +3.00000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C5H7+O2<=>OC5H7O +8.90000000E+024 -3.80000000E+000 +2.00000000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING OC5H7O+O2<=>OC4H6O+HOCO +6.30000000E+005 -7.25000000E+000 +3.36000000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING OC4H6O+H<=>OC4H5O+H2 +2.30000000E+010 +1.05000000E+000 +3.27900000E+003 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING OC4H6O+OH<=>OC4H5O+H2O +3.50000000E+009 +1.18000000E+000 -4.47000000E+002 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING OC4H5O+O2<=>O2CCHOOJ+C2H4 +1.60000000E+045 -9.92000000E+000 +2.06700000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING O2CCHOOJ<=>HOCO+CO2 +3.00000000E+013 +0.00000000E+000 +4.00000000E+003 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ C5H4OH+H<=>C5H4O+H2 +2.10000000E+013 +0.00000000E+000 +5.40000000E+004 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: WARNING C5H4OH+O2<=>C5H4O+HO2 +3.00000000E+013 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C#CCVCCJ=C5H5 +1.84000000E+094 -2.44000000E+001 +7.93000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C3H3+C2H2=C5H5 +2.02000000E+042 -9.10000000E+000 +2.70000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E+000 +3.58000000E+058 -1.42000000E+001 +3.17000000E+004 / PLOG / +1.00000000E+001 +3.20000000E+044 -9.90000000E+000 +2.62000000E+004 / PLOG / +1.00000000E+002 +2.02000000E+042 -9.10000000E+000 +2.70000000E+004 / C3H3+C2H2=C#CCVCCJ +1.51000000E+032 -6.00000000E+000 +2.26000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E+000 +2.68000000E+045 -1.03000000E+001 +2.56000000E+004 / PLOG / +1.00000000E+001 +4.62000000E+036 -7.50000000E+000 +2.28000000E+004 / PLOG / +1.00000000E+002 +1.51000000E+032 -6.00000000E+000 +2.26000000E+004 / C#CCVCCJ+H<=>C5H6-L +1.00000000E+010 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LINDSTEDT C&F 99 !\Comment: WARNING C5H6-L+O<=>C#CCVCCJ+OH +1.00000000E+010 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LINDSTEDT C&F 99 !\Comment: WARNING C5H6-L+OH<=>C#CCVCCJ+H2O +1.00000000E+010 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LINDSTEDT C&F 99 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C5H5+H(+M)<=>C5H6(+M) +2.60000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING LOW / +4.40000000E+080 -1.82800000E+001 +1.29940000E+004 / TROE / +6.80000000E-002 +4.00700000E+002 +4.13600000E+003 +5.50200000E+003 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / H2O / +6.0000 / C5H6(+M)<=>C3H4-A+C2H2(+M) +3.80000000E+017 +0.00000000E+000 +1.04000000E+005 !\Author: WARNING !\Ref: MACKIE ET AL. PHYS CHEM CHEM PHYS 3 2467 2001 !\Comment: WARNING LOW / +1.00000000E+098 -2.22500000E+001 +1.26321500E+005 / TROE / +1.44100000E-001 +5.35800000E+000 +3.28400000E+003 +6.71000000E+009 / CO / +1.5000 / H2 / +2.0000 / CH4 / +2.0000 / CO2 / +2.0000 / H2O / +6.0000 / C#CCVCCJ+H<=>C5H6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: LIN J COMPUT CHEM 21 415-425 2000 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ C5H5+HO2<=>C5H5O+OH +6.30000000E+028 -4.69000000E+000 +1.16500000E+004 !\Author: WARNING !\Ref: RISTORI ET AL. COMBUST. SCI. AND TECH 2001. VOL. 167. PP. 223-256 !\Comment: A-FACTOR / 10 C5H5+O2<=>C4H4O+HCO +6.00000000E+017 -2.48000000E+000 +1.09700000E+004 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: A-FACTOR / 10 C5H5+O<=>C4H5-N+CO +3.20000000E+013 -1.70000000E-001 +4.40000000E+002 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING C5H5+O<=>C5H4O+H +5.80000000E+013 -2.00000000E-002 +2.00000000E+001 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING C5H5+OH<=>C5H5OH +6.50000000E+014 -8.50000000E-001 -2.73000000E+003 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING DUP C5H5+OH<=>C5H5OH +1.10000000E+043 -8.76000000E+000 +1.87300000E+004 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING DUP C5H5+OH<=>C5H5OH +1.10000000E+059 -1.30800000E+001 +3.34500000E+004 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING DUP C5H5+OH<=>C5H4OH+H +3.50000000E+057 -1.21800000E+001 +4.83500000E+004 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING C5H5+OH<=>C4H6+CO +4.00000000E+014 +0.00000000E+000 +4.50000000E+003 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ C5H7+H<=>C5H6+H2 +3.60000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: WARNING C5H7+O<=>C5H6+OH +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: WARNING C5H7+OH<=>C5H6+H2O +2.40000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING C5H6+HO2<=>C5H7+O2 +1.30000000E+015 -1.07000000E+000 +9.53000000E+003 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C5H6+H<=>C5H5+H2 +7.20000000E+013 +0.00000000E+000 +3.50000000E+003 !\Author: WARNING !\Ref: ROY AND FRANK, 21ST INTERNATIONAL SYMPOSIUM ON SHOCKWAVES, 1997 PPER 1560 !\Comment: WARNING C5H6+O2<=>C5H5+HO2 +4.00000000E+013 +0.00000000E+000 +3.71500000E+004 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING C5H6+O<=>C5H5+OH +4.80000000E+004 +2.71000000E+000 +1.10000000E+003 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING C5H6+OH<=>C5H5+H2O +3.08000000E+006 +2.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING C5H6+HO2<=>C5H5+H2O2 +1.10000000E+004 +2.60000000E+000 +1.29000000E+004 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING C5H6+CH3<=>C5H5+CH4 +1.80000000E-001 +4.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING C5H6+HCO<=>C5H5+CH2O +1.08000000E+008 +1.90000000E+000 +1.60000000E+004 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING C5H6+C2H3<=>C5H5+C2H4 +1.20000000E-001 +4.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING C5H6+C3H5-A<=>C5H5+C3H6 +5.50000000E+010 +0.00000000E+000 +5.50500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING NOTED IN MEHL MECHANISM SAYS THIS WAS DIVIDED BY 2 C5H6+C4H5-I<=>C5H5+C4H6 +6.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\Comment: WARNING C5H6+C4H5-N<=>C5H5+C4H6 +6.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: ADOPTED FROM MEHL AROMATIC !\Comment: WARNING C5H6+C6H5<=>C5H5+C6H6 +1.00000000E-001 +4.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING C5H6+C6H5O<=>C5H5+C6H5OH +3.16000000E+011 +0.00000000E+000 +8.00000000E+003 !\Author: WARNING !\Ref: EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ C3H5-A+C2H2<=>C5H6+H +1.26000000E+043 -8.65400000E+000 +5.74430000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-003 +3.53000000E+028 -4.99300000E+000 +2.03410000E+004 / PLOG / +1.00000000E-003 +9.44000000E+017 -1.92800000E+000 +2.83920000E+004 / PLOG / +1.00000000E-002 +6.50000000E+025 -4.20500000E+000 +1.89320000E+004 / PLOG / +1.00000000E-002 +6.82000000E+016 -1.62500000E+000 +2.75480000E+004 / PLOG / +1.00000000E-001 +1.12000000E+028 -4.84800000E+000 +2.01490000E+004 / PLOG / +1.00000000E-001 +2.25000000E+021 -2.88800000E+000 +3.07150000E+004 / PLOG / +1.00000000E+000 +3.08000000E+033 -6.38000000E+000 +2.40010000E+004 / PLOG / +1.00000000E+000 +7.56000000E+028 -4.95400000E+000 +3.71630000E+004 / PLOG / +1.00000000E+001 +1.50000000E+040 -8.21000000E+000 +3.04020000E+004 / PLOG / +1.00000000E+001 +5.47000000E+036 -7.05000000E+000 +4.61580000E+004 / PLOG / +1.00000000E+002 +1.26000000E+043 -8.65400000E+000 +5.74430000E+004 / PLOG / +1.00000000E+002 +1.60000000E+046 -9.75300000E+000 +3.93060000E+004 / C5H6+H<=>C5H7 +2.40000000E+073 -1.78500000E+001 +3.15000000E+004 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING !C5H6+O<=>C5H5O+H +8.90000000E+012 -1.50000000E-001 +5.90000000E+002 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING !DUP !C5H6+O<=>C5H5O+H +5.60000000E+012 -6.00000000E-002 +2.00000000E+002 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING !DUP C5H6+H<=>CVCCJCVC +1.10000000E+014 -1.60000000E-001 +3.10000000E+003 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING C5H6+OH<=>CVCCJCVCOH +1.10000000E+013 -7.00000000E-002 +8.70000000E+002 !\Author: WARNING !\Ref: ZHONG & BOZZELI J PHYS CHEM A 102 !\Comment: WARNING CVCCJCVCOH+O2<=>HOCVCCVO+CH2CHO +1.20000000E+036 -7.25000000E+000 +3.36000000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: C5H7 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C5H7<=>CVCCJCVC +3.20000000E+015 +0.00000000E+000 +3.95000000E+004 !\Author: WARNING !\Ref: ARENDS ET AL. J PHYS CHEM 97 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ CVCCJCVC+O2<=>C2H3CHO+CH2CHO +1.20000000E+036 -7.25000000E+000 +3.36000000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING CVCCJCVC+O<=>C2H3CHO+C2H3 +2.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: MARINOV ET AL. COMBUST SCI TECH 116 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C5H7 !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CVCCCVC !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ !CVCCJCVC+H<=>C4H5-N+CH3 +2.90000000E+026 -2.18000000E+000 +3.67700000E+004 !\Author: WARNING !\Ref: MARINOV ET AL. COMBUST SCI TECH 116 !\Comment: WARNING RATE CONSTANT HAS STRANGE REVERSE RATE CONSTANT !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ CVCCJCVC+OH<=>CVCCVCCOH +1.50000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING CVCCJCVC+O2<=>CH2CHCHCHO+CH2O +8.20000000E+010 +1.80000000E-001 +9.14000000E+003 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING CVCCVCCOH+H<=>C4H6+CH2OH +2.50000000E+034 -6.12000000E+000 +1.62500000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CVCCCVC !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: HOCVCCVO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ HOCVCCVO+OH<=>HOCVCCJVO+H2O +2.69000000E+010 +7.60000000E-001 -3.40000000E+002 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING HOCVCCVO+HO2<=>HOCVCCJVO+H2O2 +1.00000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING HOCVCCVO+CH3<=>HOCVCCJVO+CH4 +3.98000000E+012 +0.00000000E+000 +8.70000000E+003 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING HOCVCCVO+O<=>HOCVCCJVO+OH +7.18000000E+012 +0.00000000E+000 +1.38900000E+003 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING HOCVCCVO+O2<=>HOCVCCJVO+HO2 +2.00000000E+013 +0.00000000E+000 +4.07000000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING HOCVCCVO+H<=>HOCVCCJVO+H2 +2.60000000E+012 +0.00000000E+000 +2.60000000E+003 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ C2H2OH+CO<=>HOCVCCJVO +1.51000000E+011 +0.00000000E+000 +4.81000000E+003 !\Author: WARNING !\Ref: WKM ANALOGY TO C2H5+CO<=>C2H5CO !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HOCVCCVO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C5H5OH !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C5H4OH+H<=>C5H5OH +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 32 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C5H5OH+H<=>C5H5O+H2 +4.00000000E+013 +0.00000000E+000 +6.09400000E+003 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING C5H5OH+O<=>C5H5O+OH +1.00000000E+013 +0.00000000E+000 +4.68300000E+003 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING C5H5OH+OH<=>C5H5O+H2O +1.00000000E+013 +0.00000000E+000 +1.69700000E+003 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING !C5H5OH+HO2<=>C5H5O+H2O2 +1.00000000E+013 +0.00000000E+000 +1.58000000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING C5H5OH+H<=>C5H4OH+H2 +3.20000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING C5H5OH+O<=>C5H4OH+OH +4.70000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING C5H5OH+OH<=>C5H4OH+H2O +5.50000000E+012 +0.00000000E+000 +1.73100000E+003 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING !C5H5OH+HO2<=>C5H4OH+H2O2 +3.60000000E+003 +2.55000000E+000 +1.05310000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C5H5O<=>C5H4O+H +2.90000000E+032 -6.50000000E+000 +2.12200000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING C5H5O<=>C4H5-N+CO +1.10000000E+079 -1.96200000E+001 +6.62500000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING C5H5O<=>CJVCCVCCVO +2.00000000E+013 +0.00000000E+000 +1.43380000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C5H5O+O2<=>C5H4O+HO2 +6.00000000E+010 +0.00000000E+000 +1.60000000E+003 !\Author: KPS !\Ref: ADDED FROM MEHL AROMATIC !\Comment: WARNING WAS NOT PRESENT IN PREVIOUS VERSIONS OF GALWAY AROMATIC !=========================================================================================================== !\ENDSUBSPECIES: C5H5OH !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: CJVCCVCCVO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ CJVCCVCCVO<=>CVCCVCCJVO +4.30000000E+011 -1.05000000E+000 +4.11800000E+003 !\Author: WARNING !\Ref: ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE C&F 114 !\Comment: WARNING C4H5-N+CO<=>CVCCVCCJVO +1.51000000E+011 +0.00000000E+000 +4.81000000E+003 !\Author: WARNING !\Ref: WKM ANALOGY TO C2H5+CO<=>C2H5CO !\Comment: WARNING CJVCCVCCVO<=>C2H2+CJVCCVO +3.00000000E+013 +0.00000000E+000 +4.37100000E+004 !\Author: WARNING !\Ref: SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING CJVCCVO<=>C2H3CO +1.40000000E+009 +9.80000000E-001 +3.21000000E+004 !\Author: WARNING !\Ref: SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING C2H2+HCO<=>CJVCCVO +7.77000000E+006 +1.41000000E+000 +7.75500000E+003 !\Author: WARNING !\Ref: SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: CJVCCVCCVO !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C5H4O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C5H4O=>CO+C2H2+C2H2 +5.70000000E+032 -6.76000000E+000 +6.85000000E+004 !\Author: WARNING !\Ref: WANG AND BREZINSKY J PHYS CHEM A 102 !\Comment: WARNING DUP C5H4O=>CO+C2H2+C2H2 +6.20000000E+041 -7.87000000E+000 +9.87000000E+004 !\Author: WARNING !\Ref: WANG AND BREZINSKY J PHYS CHEM A 102 !\Comment: WARNING DUP C5H3O+H<=>C5H4O +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 30 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C5H4O+H<=>C5H3O+H2 +2.00000000E+012 +0.00000000E+000 +8.10000000E+003 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 30 !\Comment: WARNING C5H4O+O<=>C5H3O+OH +1.40000000E+013 +0.00000000E+000 +1.47000000E+003 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 30 !\Comment: WARNING C5H4O+OH<=>C5H3O+H2O +1.10000000E+008 +1.42000000E+000 +1.45000000E+003 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 30 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C5H3O=>C2H2+CO+C2H +2.00000000E+013 +0.00000000E+000 +5.10000000E+004 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 30 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C5H3O+O2=>CO2+C2H2+HCCO +9.70000000E+058 -1.34700000E+001 +3.81800000E+004 !\Author: WARNING !\Ref: CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ C5H4O+H<=>C4H5-N+CO +2.10000000E+061 -1.32700000E+001 +4.08100000E+004 !\Author: WARNING !\Ref: PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS) !\Comment: WARNING C5H4O+O<=>C4H4+CO2 +1.00000000E+013 +0.00000000E+000 +2.00000000E+003 !\Author: WARNING !\Ref: ALZUETA & GLARBORG IJCK 30 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: C5H4O !=========================================================================================================== !=========================================================================================================== !\SUBSPECIES: C4H4O !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ C4H4O+H<=>C3H5-A+CO +6.60000000E+013 -2.00000000E-002 +2.74000000E+003 !\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING C4H4O IS DUPLICATE SPECIES DUP C4H4O+H<=>C3H5-A+CO +5.90000000E+006 +2.00000000E+000 +1.30000000E+003 !\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING C4H4O IS DUPLICATE SPECIES DUP C4H4O+O<=>CH2CHO+HCCO +3.00000000E+008 +1.45000000E+000 -8.60000000E+002 !\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING C4H4O IS DUPLICATE SPECIES C4H4O+OH<=>C3H5-A+CO2 +3.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: ALZUETA ET AL. INT J CHEM KINET !\Comment: WARNING C4H4O IS DUPLICATE SPECIES C4H4O+OH=>C2H2+HCCO+H2O +2.02000000E+013 +0.00000000E+000 +5.93300000E+003 !\Author: KPS !\Ref: !PITZ2001 !\Comment: WARNING ADDED BY KPS ON 06 / 08 / 2015 WAS MISSING FROM GALWAY VERSIONS OF AROMATICS !=========================================================================================================== !\ENDSUBSPECIES: C4H4O !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C5H6 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C6H5CH3 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5CH3(+M)<=>C6H5CH2+H(+M) +2.78000000E+015 +1.70000000E-001 +9.11680000E+004 !\Author: WARNING !\Ref: KLIPPENSTEIN ET AL PROC. COMBUST. INST 31(2007) 221-229 !\Comment: WARNING LOW / +1.00000000E+098 -2.28550000E+001 +9.98820000E+004 / TROE / +6.54719400E-002 +1.51125300E+001 +9.99999600E+009 +7.59612300E+007 / C6H5CH3(+M)<=>C6H5+CH3(+M) +1.95000000E+027 -3.16000000E+000 +1.07447000E+005 !\Author: WARNING !\Ref: KLIPPENSTEIN ET AL PROC. COMBUST. INST 31(2007) 221-229 !\Comment: WARNING LOW / +1.00000000E+098 -2.29660000E+001 +1.22080000E+005 / TROE / +7.05456200E-001 +9.99998900E+009 +4.59918000E+002 +8.21393800E+009 / C6H4CH3+H(+M)<=>C6H5CH3(+M) +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: !REF \YUAN ET AL COMBUSTION AND FLAME 2015 162 !\Ref: WARNING !\Comment: WARNING LOW / +6.60000000E+075 -1.63000000E+001 +7.00000000E+003 / TROE / +1.00000000E+000 +1.00000000E-001 +5.84900000E+002 +6.11300000E+003 / CO / +1.5000 / H2 / +2.0000 / CH4 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / C6H5CH2+H<=>C6H5+CH3 +8.85000000E+068 -1.42300000E+001 +7.84100000E+004 !\Author: WARNING !\Ref: !S. J. KLIPPENSTEIN, L. B. HARDING, Y. GEORGIEVSKII, PC31(2007) 221-229. \COMMENT !\Comment: WARNING PLOG / +3.95000000E-002 +4.50000000E+058 -1.19000000E+001 +5.18600000E+004 / PLOG / +1.32000000E-001 +2.03000000E+064 -1.33700000E+001 +5.95200000E+004 / PLOG / +1.00000000E+000 +5.83000000E+067 -1.41500000E+001 +6.83300000E+004 / PLOG / +1.00000000E+001 +8.85000000E+068 -1.42300000E+001 +7.84100000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C6H5CH3+H<=>C6H5CH2+H2 +6.47000000E+000 +3.98000000E+000 +3.38400000E+003 !\Author: WARNING !\Ref: !OEHSCHLAGER C&F(2006)195-208 !\Comment: WARNING C6H5CH3+O<=>C6H5CH2+OH +1.18000000E+000 +4.09000000E+000 +2.54541000E+003 !\Author: WARNING !\Ref: !NARAYANASWAMY ET AL. COMBUSTION AND FLAME 157(2010) 1879-1898 !\Comment: WARNING C6H5CH3+OH<=>C6H5CH2+H2O +1.31000000E+005 +2.39000000E+000 -1.90000000E+003 !\Author: WARNING !\Ref: !AUTHOR !\Comment: TEMPERATURE DEPENDENCE CHANGED BY YJZ C6H5CH3+O2<=>C6H5CH2+HO2 +4.36000000E+007 +2.50000000E+000 +4.60450000E+004 !\Author: WARNING !\Ref: !OEHSCHLAGER C&F(2006)195-208 !\Comment: 2A_2.18E7 C6H5CH3+HO2<=>C6H5CH2+H2O2 +1.46000000E-001 +4.12000000E+000 +1.28000000E+004 !\Author: WARNING !\Ref: !CHONGWEN ZHOU ET AL, CNF, 2016 !\Comment: ANALOGY TO IC4H8+HO2<=>IC4H7+H2O2 A-FACTOR / 2 C6H5CH3+CH3<=>C6H5CH2+CH4 +4.22000000E+014 +0.00000000E+000 +2.22562100E+004 !\Author: WARNING !\Ref: !COMMENT !\Comment: WARNING C6H5CH3+CH3O2<=>C6H5CH2+CH3O2H +7.30000000E-002 +4.12000000E+000 +1.28000000E+004 !\Author: WARNING !\Ref: !COMMENT !\Comment: WARNING C6H5CH3+HCO<=>C6H5CH2+CH2O +3.77000000E+013 +0.00000000E+000 +2.37874000E+004 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING C6H5CH3+C2H3<=>C6H5CH2+C2H4 +4.00000000E+012 +0.00000000E+000 +8.00000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH3+C3H5-A<=>C6H5CH2+C3H6 +3.97000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO IC4H8+C3H5-A<=>IC4H7+C3H6 A-FACTOR / 2 C6H5CH3+C3H3<=>C6H5CH2+C3H4-P +3.97000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO IC4H8+C3H5-A<=>IC4H7+C3H6 A-FACTOR / 2 C6H5CH3+C4H5-I<=>C6H5CH2+C4H6 +3.97000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO IC4H8+C3H5-A<=>IC4H7+C3H6 A-FACTOR / 2 C6H5CH3+C4H5-N<=>C6H5CH2+C4H6 +3.97000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO IC4H8+C3H5-A<=>IC4H7+C3H6 A-FACTOR / 2 C6H5CH3+C5H5<=>C6H5CH2+C5H6 +5.43000000E+012 +0.00000000E+000 +2.09230000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C6H5CH3+C6H5<=>C6H5CH2+C6H6 +2.68000000E-001 +3.95000000E+000 +8.77060000E+002 !\Author: WARNING !\Ref: !W. K. METCALFE ET AL. ENERGY & FUELS 25(2011) 4915-4936 !\Comment: WARNING C6H5CH3+C6H5O<=>C6H5CH2+C6H5OH +5.43000000E+012 +0.00000000E+000 +2.09230000E+004 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING C6H5CH3+C6H4CH3<=>C6H5CH2+C6H5CH3 +7.90000000E+013 +0.00000000E+000 +1.20000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH3+OC6H4CH3<=>C6H5CH2+HOC6H4CH3 +8.00000000E+010 +0.00000000E+000 +1.51000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH3+C6H5CH2O<=>C6H5CH2+C6H5CH2OH +5.43000000E+012 +0.00000000E+000 +2.09230000E+004 !\Author: WARNING !\Ref: !Y. SAKAI ET AL. PCI32(2009) 411-418\COMMENT !\Comment: WARNING C6H5CH3+HOC6H4CH2<=>C6H5CH2+HOC6H4CH3 +1.60000000E+011 +0.00000000E+000 +1.51000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH3+H<=>C6H4CH3+H2 +3.91000000E+008 +1.80000000E+000 +1.63527700E+004 !\Author: WARNING !\Ref: !NARAYANASWAMY ET AL. COMBUSTION AND FLAME 157(2010) 1879-1898 !\Comment: WARNING C6H5CH3+O<=>C6H4CH3+OH +2.60000000E+013 +0.00000000E+000 +1.46988500E+004 !\Author: WARNING !\Ref: !NARAYANASWAMY ET AL. COMBUSTION AND FLAME 157(2010) 1879-1898 \COMMENT !\Comment: WARNING C6H5CH3+OH<=>C6H4CH3+H2O +5.30000000E+004 +2.69100000E+000 +3.00000000E+003 !\Author: WARNING !\Ref: !AUTHOR !\Comment: WARNING C6H5CH3+HO2<=>C6H4CH3+H2O2 +3.61000000E+012 +0.00000000E+000 +3.09820000E+004 !\Author: WARNING !\Ref: !M. ALTARAWNEH CNF 2010\COMMENT !\Comment: WARNING C6H5CH3+CH3<=>C6H4CH3+CH4 +2.18500000E-004 +5.00000000E+000 +1.23000000E+004 !\Author: WARNING !\Ref: !SAKAI ET AL. PCI 2009 32 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C5H5+C2H2<=>C6H5CH2 +1.83000000E-002 +4.42000000E+000 +4.17000000E+004 !\Author: WARNING !\Ref: !SILVA ET AL. JPCA 2010 114 !\Comment: WARNING PLOG / +1.00000000E-002 +4.50000000E+021 -2.88000000E+000 +3.12100000E+004 / PLOG / +1.00000000E-001 +1.01000000E+017 -1.35000000E+000 +3.33500000E+004 / PLOG / +1.00000000E+000 +7.57000000E+007 +1.50000000E+000 +3.44200000E+004 / PLOG / +1.00000000E+001 +1.41000000E+005 +2.37000000E+000 +3.86200000E+004 / PLOG / +1.00000000E+002 +1.83000000E-002 +4.42000000E+000 +4.17000000E+004 / C7H6+H<=>C6H5CH2 +1.12000000E-006 +6.25000000E+000 +6.04000000E+003 !\Author: WARNING !\Ref: !SILVA ET AL. JPCA 2010 114 !\Comment: WARNING PLOG / +1.00000000E-002 +1.97000000E+022 -2.30000000E+000 +8.44000000E+003 / PLOG / +1.00000000E-001 +1.34000000E+018 -9.90000000E-001 +8.71000000E+003 / PLOG / +1.00000000E+000 +4.37000000E+012 +6.70000000E-001 +8.42000000E+003 / PLOG / +1.00000000E+001 +3.38000000E+001 +4.01000000E+000 +6.21000000E+003 / PLOG / +1.00000000E+002 +1.12000000E-006 +6.25000000E+000 +6.04000000E+003 / C5H5+C2H2<=>C7H6+H +1.15000000E-044 +1.70700000E+001 +2.24600000E+004 !\Author: WARNING !\Ref: !SILVA ET AL. JPCA 2010 114 !\Comment: WARNING PLOG / +1.00000000E-002 +7.07000000E+001 +3.42000000E+000 +2.87400000E+004 / PLOG / +1.00000000E-001 +1.58000000E-001 +4.18000000E+000 +2.96700000E+004 / PLOG / +1.00000000E+000 +6.96000000E-005 +5.17000000E+000 +3.09300000E+004 / PLOG / +1.00000000E+001 +2.37000000E-006 +5.60000000E+000 +3.35400000E+004 / PLOG / +1.00000000E+002 +1.15000000E-044 +1.70700000E+001 +2.24600000E+004 / C7H6<=>C7H5+H +1.17000000E+027 -3.54000000E+000 +8.91500000E+004 !\Author: WARNING !\Ref: !D. POLINO, C. CAVALLOTTI, JPC A 115(2011) 10281-10289.\COMMENT !\Comment: WARNING PLOG / +1.00000000E-001 +1.02000000E+116 -2.84600000E+001 +1.57860000E+005 / PLOG / +1.00000000E+000 +4.90000000E+066 -1.46400000E+001 +1.19550000E+005 / PLOG / +1.00000000E+001 +1.17000000E+027 -3.54000000E+000 +8.91500000E+004 / C7H6+H<=>C7H5+H2 +1.90000000E+008 +1.84700000E+000 +4.96500000E+003 !\Author: WARNING !\Ref: !G. DA SILVA, J. W. BOZZELLI, J. PHYS. CHEM. A 113(2009) 12045-12048. \COMMENT !\Comment: WARNING C7H6+OH<=>C7H5+H2O +1.20000000E+005 +2.62100000E+000 -5.15000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H6+CH3<=>C7H5+CH4 +1.87000000E+004 +2.72400000E+000 +6.00800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C7H5<=>C4H2+C3H3 +2.40000000E+056 -1.16500000E+001 +1.06750000E+005 !\Author: WARNING !\Ref: !M. DERUDI, D. POLINO, C. CAVALLOTTI, PCCP, 13(2011) 21308-21318 \COMMENT !\Comment: WARNING PLOG / +1.30000000E-002 +8.71000000E+092 -2.30800000E+001 +1.17070000E+005 / PLOG / +1.30000000E-001 +1.82000000E+102 -2.52200000E+001 +1.30330000E+005 / PLOG / +1.00000000E+000 +8.51000000E+082 -1.91800000E+001 +1.25340000E+005 / PLOG / +1.00000000E+001 +2.40000000E+056 -1.16500000E+001 +1.06750000E+005 / C4H3-N+C3H3<=>C7H6 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !Y. SAKAI ET AL. PCI32(2009) 411-418 \COMMENT !\Comment: WARNING C6H5CH3+H<=>C6H6+CH3 +9.49400000E+005 +2.00000000E+000 +9.44000000E+002 !\Author: WARNING !\Ref: !ELLIS, C.; SCOTT, M.S.; WALKER, R.W., COMBUST. FLAME 132, 291-304(2003) \COMMENT !\Comment: WARNING C6H4CH3<=>L-C6H4+CH3 +1.66000000E+030 -4.31800000E+000 +8.57569000E+004 !\Author: WARNING !\Ref: !YUAN ET AL. CNF 2015 162 !\Comment: WARNING PLOG / +5.00000000E-001 +6.11000000E+045 -8.85700000E+000 +9.43506000E+004 / PLOG / +1.00000000E+000 +8.00000000E+041 -7.72000000E+000 +9.23003000E+004 / PLOG / +1.00000000E+001 +1.66000000E+030 -4.31800000E+000 +8.57569000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\O !___________________________________________________________________________________________________________ C6H5CH3+O<=>OC6H4CH3+H +1.66000000E+007 +1.80000000E+000 +3.97400000E+003 !\Author: WARNING !\Ref: YUAN ET AL. CNF 2015 !\Comment: WARNING C6H5CH3+O<=>HOC6H4CH3 +3.51000000E+031 -4.73000000E+000 +3.84286000E+004 !\Author: WARNING !\Ref: !YUAN ET AL. CNF 2015 !\Comment: WARNING C6H5CH3+O<=>C5H5CH3+CO +6.02000000E+015 -4.90000000E-001 +1.49930000E+004 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\OH !___________________________________________________________________________________________________________ C6H5CH3+OH<=>HOC6H4CH3+H +3.14000000E+001 +3.36500000E+000 +4.71910000E+003 !\Author: WARNING !\Ref: !TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHIJ. PHYS. CHEM. A, 2006, 110(15), 5081-5090 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5CH2+O<=>C6H5CHO+H +2.11000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING C6H5CH2+O<=>C6H5+CH2O +5.95000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !Y. SAKAI ET AL. PCI32(2009) 411-418 !\Comment: 0.5A_1.19E14 C6H5CH2+O<=>C6H5CH2O +2.28000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: \REF !\Ref: WARNING !\Comment: WARNING C6H4CH3+O<=>OC6H4CH3 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5CH2+O2<=>C6H5CHO+OH +1.20100000E+008 +1.02200000E+000 +1.44988490E+004 !\Author: WARNING !\Ref: NEW CALCULATION BY METTAL AND KLIPPENSTEIN !\Comment: WARNING PLOG / +1.00000000E-001 +1.01800000E+002 +2.67600000E+000 +9.04467700E+003 / PLOG / +1.00000000E+000 +6.22000000E+005 +1.62200000E+000 +1.18580620E+004 / PLOG / +1.00000000E+001 +1.20100000E+008 +1.02200000E+000 +1.44988490E+004 / C6H5CH2+O2<=>C6H5CH2O+O +6.30000000E+012 +0.00000000E+000 +4.00000000E+004 !\Author: WARNING !\Ref: BREZYNSKY84 !\Comment: WARNING C6H4CH3+O2<=>OC6H4CH3+O +1.52000000E+043 -8.30000000E+000 +2.91000000E+004 !\Author: SILVA ET AL. JPC, 2007, 111 !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.62000000E+018 -1.61000000E+000 +5.06000000E+003 / PLOG / +1.00000000E-001 +4.99000000E+018 -1.68000000E+000 +5.32000000E+003 / PLOG / +1.00000000E+000 +9.18000000E+020 -2.30000000E+000 +7.37000000E+003 / PLOG / +1.00000000E+001 +7.27000000E+043 -4.72000000E+000 +1.56000000E+004 / PLOG / +1.00000000E+002 +1.52000000E+043 -8.30000000E+000 +2.91000000E+004 / C6H4CH3+O2<=>OC6H4CH2+OH +3.72000000E+040 -7.77000000E+000 +2.49400000E+004 !\Author: SILVA ET AL. JPC, 2007, 111 !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +3.48000000E+009 +6.50000000E-001 -4.20000000E+003 / PLOG / +1.00000000E-001 +4.98000000E+009 +6.00000000E-001 -4.06000000E+003 / PLOG / +1.00000000E+000 +3.70000000E+012 -1.80000000E-001 -1.52000000E+003 / PLOG / +1.00000000E+001 +1.74000000E+024 -3.36000000E+000 +8.98000000E+003 / PLOG / +1.00000000E+002 +3.72000000E+040 -7.77000000E+000 +2.49400000E+004 / OC6H4CH2<=>C6H6+CO +6.31000000E+014 +0.00000000E+000 +6.71600000E+004 !\Author: WARNING !\Ref: !YUAN ET AL. CNF 2015 3-21 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+RO2<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5CH2+CH3O2<=>C6H5CH2O+CH3O +8.20000000E+004 +2.20000000E+000 -5.13000000E+003 !\Author: WARNING !\Ref: !COMMENT !\Comment: WARNING C6H5CH2+C2H5O2<=>C6H5CH2O+C2H5O +8.20000000E+004 +2.20000000E+000 -5.13000000E+003 !\Author: WARNING !\Ref: !COMMENT !\Comment: WARNING C6H4CH3+HO2<=>OC6H4CH3+OH +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C6H5CH3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: BZCOOH !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5CH2+HO2<=>C6H5CH2O+OH +1.30000000E+013 +2.30000000E-001 +6.95000000E+003 !\Author: WARNING !\Ref: 2009DAS /BOZ287-294 !COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +3.44000000E+005 +2.12000000E+000 -4.99000000E+003 / PLOG / +1.00000000E-003 +8.27000000E-016 +7.25000000E+000 -3.08000000E+003 / PLOG / +1.00000000E-002 +2.79000000E+006 +1.86000000E+000 -4.40000000E+003 / PLOG / +1.00000000E-002 +2.37000000E-015 +7.12000000E+000 -2.79000000E+003 / PLOG / +1.00000000E-001 +7.55000000E+009 +8.80000000E-001 -2.07000000E+003 / PLOG / +1.00000000E-001 +4.56000000E-013 +6.47000000E+000 -1.27000000E+003 / PLOG / +1.00000000E+000 +1.49000000E+015 -7.30000000E-001 +2.43000000E+003 / PLOG / +1.00000000E+000 +3.50000000E-008 +4.97000000E+000 +2.66000000E+003 / PLOG / +1.00000000E+001 +2.29000000E+018 -1.40000000E+000 +6.51000000E+003 / PLOG / +1.00000000E+001 +3.89000000E-003 +3.74000000E+000 +7.40000000E+003 / PLOG / +1.00000000E+002 +1.30000000E+013 +2.30000000E-001 +6.95000000E+003 / PLOG / +1.00000000E+002 +9.22000000E-006 +4.62000000E+000 +9.14000000E+003 / C6H5CH2+HO2<=>C6H5CHO+H2O +1.86000000E-002 +3.85000000E+000 +7.17000000E+003 !\Author: WARNING !\Ref: 2009DAS /BOZ287-294 !COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +1.92000000E-010 +5.85000000E+000 -4.87000000E+003 / PLOG / +1.00000000E-002 +1.36000000E-009 +5.61000000E+000 -4.32000000E+003 / PLOG / +1.00000000E-001 +2.77000000E-006 +4.67000000E+000 -2.08000000E+003 / PLOG / +1.00000000E+000 +1.65000000E+000 +3.05000000E+000 +2.38000000E+003 / PLOG / +1.00000000E+001 +1.57000000E+003 +2.31000000E+000 +6.56000000E+003 / PLOG / +1.00000000E+002 +1.86000000E-002 +3.85000000E+000 +7.17000000E+003 / C6H5CH2+HO2<=>C6H5CHOH+OH +6.01000000E-004 +4.48000000E+000 +8.26000000E+003 !\Author: WARNING !\Ref: 2009DAS /BOZ287-294 !COMMENT !\Comment: WARNING PLOG / +1.00000000E-003 +2.62000000E-013 +6.91000000E+000 -3.98000000E+003 / PLOG / +1.00000000E-002 +1.05000000E-012 +6.73000000E+000 -3.59000000E+003 / PLOG / +1.00000000E-001 +5.36000000E-010 +5.96000000E+000 -1.78000000E+003 / PLOG / +1.00000000E+000 +2.18000000E-004 +4.39000000E+000 +2.41000000E+003 / PLOG / +1.00000000E+001 +2.18000000E+000 +3.34000000E+000 +6.97000000E+003 / PLOG / +1.00000000E+002 +6.01000000E-004 +4.48000000E+000 +8.26000000E+003 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C6H5CH2O<=>C6H5CHO+H +2.44000000E+017 -1.30700000E+000 +1.95400000E+004 !\Author: WARNING !\Ref: !G. DA SILVA AND J W. BOZZELLI 2009 JPC 113 !\Comment: WARNING PLOG / +1.00000000E-002 +3.04000000E+032 -6.66500000E+000 +2.18800000E+004 / PLOG / +1.00000000E-001 +6.13000000E+031 -6.26100000E+000 +2.23600000E+004 / PLOG / +1.00000000E+000 +5.26000000E+028 -5.08100000E+000 +2.22500000E+004 / PLOG / +1.00000000E+001 +1.68000000E+022 -2.90100000E+000 +2.07600000E+004 / PLOG / +1.00000000E+002 +2.44000000E+017 -1.30700000E+000 +1.95400000E+004 / C6H5CH2O<=>C6H5+CH2O +1.08000000E+021 -2.05700000E+000 +3.33100000E+004 !\Author: WARNING !\Ref: !G. DA SILVA AND J W. BOZZELLI 2009 JPC 113 !\Comment: WARNING PLOG / +1.00000000E-002 +4.59000000E+043 -9.51300000E+000 +3.90500000E+004 / PLOG / +1.00000000E-001 +2.88000000E+038 -7.78600000E+000 +3.77700000E+004 / PLOG / +1.00000000E+000 +7.21000000E+033 -6.21000000E+000 +3.68500000E+004 / PLOG / +1.00000000E+001 +1.32000000E+027 -4.00900000E+000 +3.50700000E+004 / PLOG / +1.00000000E+002 +1.08000000E+021 -2.05700000E+000 +3.33100000E+004 / C6H5CH2O<=>C6H6+HCO +2.04000000E+028 -4.57600000E+000 +2.92000000E+004 !\Author: WARNING !\Ref: !G. DA SILVA AND J W. BOZZELLI 2009 JPC 113 !\Comment: WARNING PLOG / +1.00000000E-002 +2.57000000E+031 -6.21500000E+000 +2.57600000E+004 / PLOG / +1.00000000E-001 +5.27000000E+031 -6.15300000E+000 +2.68800000E+004 / PLOG / +1.00000000E+000 +2.37000000E+032 -6.09500000E+000 +2.88100000E+004 / PLOG / +1.00000000E+001 +3.82000000E+031 -5.66300000E+000 +2.98400000E+004 / PLOG / +1.00000000E+002 +2.04000000E+028 -4.57600000E+000 +2.92000000E+004 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ C6H5CH2O+H<=>C6H5CHO+H2 +1.33000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !K. NARAYANASWAMY, G. BLANQUART, H. PITSCH 2010 CNF 157 !\Comment: WARNING C6H5CH2O+O<=>C6H5CHO+OH +6.67000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !K. NARAYANASWAMY, G. BLANQUART, H. PITSCH 2010 CNF 157 !\Comment: WARNING C6H5CH2O+OH<=>C6H5CHO+H2O +3.33000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !K. NARAYANASWAMY, G. BLANQUART, H. PITSCH 2010 CNF 157 !\Comment: WARNING C6H5CH2O+O2<=>C6H5CHO+HO2 +6.00000000E+010 +0.00000000E+000 +1.60000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: BZCOOH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C6H5CHO !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5CHO<=>C6H5CO+H +4.00000000E+015 +0.00000000E+000 +8.37000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5+HCO<=>C6H5CHO +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C6H5CHO+O2<=>C6H5CO+HO2 +6.02000000E+013 +0.00000000E+000 +3.91500000E+004 !\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO CH3CHO+O2<=>CH3CO+HO2 2A_3.01E13 C6H5CHO+H<=>C6H5CO+H2 +1.31000000E+005 +2.58000000E+000 +1.22000000E+003 !\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO CH3CHO+H<=>CH3CO+H2 C6H5CHO+O<=>C6H5CO+OH +5.94000000E+012 +0.00000000E+000 +1.86800000E+003 !\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO CH3CHO+O<=>CH3CO+OH C6H5CHO+OH<=>C6H5CO+H2O +3.37000000E+012 +0.00000000E+000 -6.19000000E+002 !\Author: WARNING !\Ref: !BASEMECH !\Comment: ANALOGY TO CH3CHO+OH<=>CH3CO+H2O C6H5CHO+HO2<=>C6H5CO+H2O2 +3.01000000E+012 +0.00000000E+000 +1.19200000E+004 !\Author: WARNING !\Ref: !BASEMECH !\Comment: ANALOGY TO CH3CHO+HO2<=>CH3CO+H2O2 C6H5CHO+CH3<=>C6H5CO+CH4 +1.00000000E-006 +5.60000000E+000 +1.50000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: 0.5A_2E-6 C6H5CHO+C2H5<=>C6H5CO+C2H6 +1.30000000E+012 +0.00000000E+000 +7.50000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CHO+C3H5-A<=>C6H5CO+C3H6 +1.30000000E+012 +0.00000000E+000 +1.15000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CHO+C4H5-I<=>C6H5CO+C4H6 +1.30000000E+012 +0.00000000E+000 +1.15000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CHO+C4H5-N<=>C6H5CO+C4H6 +1.30000000E+012 +0.00000000E+000 +7.50000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CHO+C5H5<=>C6H5CO+C5H6 +1.30000000E+011 +0.00000000E+000 +1.15000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CHO+C6H5<=>C6H5CO+C6H6 +1.30000000E+011 +0.00000000E+000 +1.15000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CHO+C6H5CH2<=>C6H5CO+C6H5CH3 +1.30000000E+011 +0.00000000E+000 +1.15000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CHO+C6H5O<=>C6H5CO+C6H5OH +1.30000000E+011 +0.00000000E+000 +1.15000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CHO+OC6H4CH3<=>C6H5CO+HOC6H4CH3 +1.30000000E+011 +0.00000000E+000 +1.15000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CHO+HOC6H4CH2<=>C6H5CO+HOC6H4CH3 +1.30000000E+011 +0.00000000E+000 +1.15000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ C6H5CHO+H<=>C6H6+HCO +5.80000000E+013 +0.00000000E+000 +8.10000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5+CH2O<=>C6H5CHO+H +2.91000000E+004 +2.09000000E+000 -4.11000000E+002 !\Author: KPS !\Ref: ADDED FROM MEHL AROMATIC ON 06 / 08 / 2014 !\Comment: WAS MISSING FROM ARAMCO MECHANISM WARNING C6H5CHO+OH<=>C6H5+HOCHO +3.00000000E+015 -1.07600000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: BASEMECH !\Comment: ANALOGY TO CH3CHO+OH<=>CH3+HOCHO !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ C6H5+CO<=>C6H5CO +1.70000000E+012 +6.30000000E-001 +1.69000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C6H5CHO !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: HOC6H4CH3 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: UNIMOL !___________________________________________________________________________________________________________ OC6H4CH3+H<=>HOC6H4CH3 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH2+H<=>HOC6H4CH3 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H4CH3+OH<=>HOC6H4CH3 +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !SAKAI ET AL. PCI 2009 32 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH_R_ABSTRACTION !___________________________________________________________________________________________________________ HOC6H4CH3+O2<=>OC6H4CH3+HO2 +1.00000000E+013 +0.00000000E+000 +3.89000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+H<=>OC6H4CH3+H2 +1.20000000E+014 +0.00000000E+000 +1.24000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+O<=>OC6H4CH3+OH +1.30000000E+013 +0.00000000E+000 +2.90000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+OH<=>OC6H4CH3+H2O +1.40000000E+008 +1.40000000E+000 -9.60000000E+002 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+HO2<=>OC6H4CH3+H2O2 +1.00000000E+012 +0.00000000E+000 +1.00000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+CH3<=>OC6H4CH3+CH4 +1.80000000E+011 +0.00000000E+000 +7.70000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C6H5<=>OC6H4CH3+C6H6 +4.90000000E+012 +0.00000000E+000 +4.40000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C5H5<=>OC6H4CH3+C5H6 +4.90000000E+011 +0.00000000E+000 +9.40000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C3H5-A<=>OC6H4CH3+C3H6 +4.90000000E+011 +0.00000000E+000 +9.40000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C4H5-I<=>OC6H4CH3+C4H6 +4.90000000E+011 +0.00000000E+000 +9.40000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C4H5-N<=>OC6H4CH3+C4H6 +4.90000000E+011 +0.00000000E+000 +9.40000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C6H5O<=>OC6H4CH3+C6H5OH +4.90000000E+011 +0.00000000E+000 +9.40000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C6H4CH3<=>OC6H4CH3+C6H5CH3 +7.90000000E+013 +0.00000000E+000 +1.20000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+O2<=>HOC6H4CH2+HO2 +2.18000000E+007 +2.50000000E+000 +4.60450000E+004 !\Author: WARNING !\Ref: OEHSCHLAGER C&F(2006)195-208 !\Comment: !MM HOC6H4CH3+H<=>HOC6H4CH2+H2 +1.20000000E+014 +0.00000000E+000 +8.40000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+O<=>HOC6H4CH2+OH +6.30000000E+011 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+OH<=>HOC6H4CH2+H2O +5.20000000E+009 +1.00000000E+000 +8.70000000E+002 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+HO2<=>HOC6H4CH2+H2O2 +4.00000000E+011 +0.00000000E+000 +1.40000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+CH3<=>HOC6H4CH2+CH4 +1.60000000E+012 +0.00000000E+000 +1.11000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C3H5-A<=>HOC6H4CH2+C3H6 +1.60000000E+012 +0.00000000E+000 +1.51000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C3H3<=>HOC6H4CH2+C3H4-P +1.60000000E+012 +0.00000000E+000 +1.51000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C4H5-I<=>HOC6H4CH2+C4H6 +1.60000000E+012 +0.00000000E+000 +1.51000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C4H5-N<=>HOC6H4CH2+C4H6 +1.60000000E+012 +0.00000000E+000 +1.11000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C5H5<=>HOC6H4CH2+C5H6 +1.60000000E+011 +0.00000000E+000 +1.51000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C6H5<=>HOC6H4CH2+C6H6 +7.90000000E+013 +0.00000000E+000 +1.20000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C6H5O<=>HOC6H4CH2+C6H5OH +1.60000000E+011 +0.00000000E+000 +1.51000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+OC6H4CH3<=>HOC6H4CH2+HOC6H4CH3 +1.60000000E+011 +0.00000000E+000 +1.51000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH3+C6H5CH2O<=>HOC6H4CH2+C6H5CH2OH +1.60000000E+011 +0.00000000E+000 +1.11000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ HOC6H4CH3+H<=>C6H5OH+CH3 +5.80000000E+013 +0.00000000E+000 +8.10000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ OC6H4CH3=>C6H6+CO+H +7.60000000E+011 +0.00000000E+000 +4.38000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ HOC6H4CH2+HO2<=>HOC6H4CH2O+OH +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: MODIFIED BY MEHL OC6H4CH3+HO2<=>OCH3C6H4O+OH +8.21000000E+004 +2.20000000E+000 -5.13000000E+003 !\Author: WARNING !\Ref: !COMMENT !\Comment: WARNING OCH3C6H4O<=>C5H4O+CH3CO +3.00000000E+013 +0.00000000E+000 +3.50000000E+004 !\Author: WARNING !\Ref: !COMMENT !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ HOC6H4CH2+CH3<=>C6H5OH+C2H4 +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ HOC6H4CH2+O2<=>HOC6H4CH2O+O +6.30000000E+012 +0.00000000E+000 +4.00000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CH2O<=>HOC6H4CHO+H +1.99000000E+013 +0.00000000E+000 +1.87280000E+004 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !SAKAI,HPLIMIT HOC6H4CH2O<=>C6H4OH+CH2O +8.55000000E+013 +0.00000000E+000 +2.60170000E+004 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !SAKAI,HPLIMIT !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>RH+RH !___________________________________________________________________________________________________________ HOC6H4CH2O+O2<=>HOC6H4CHO+HO2 +6.00000000E+010 +0.00000000E+000 +1.60000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: HOC6H4CHO !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ HOC6H4CHO+H<=>HOC6H4CO+H2 +4.00000000E+013 +0.00000000E+000 +3.20000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CHO+O<=>HOC6H4CO+OH +6.00000000E+012 +0.00000000E+000 +1.80000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CHO+OH<=>HOC6H4CO+H2O +7.80000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CHO+HO2<=>HOC6H4CO+H2O2 +3.00000000E+012 +0.00000000E+000 +1.10000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING HOC6H4CHO+CH3<=>HOC6H4CO+CH4 +2.00000000E-006 +5.60000000E+000 +1.50000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ALPHA_SCISSION !___________________________________________________________________________________________________________ HOC6H4CO<=>C6H5O+CO +4.00000000E+014 +0.00000000E+000 +2.95000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !=========================================================================================================== !\ENDSUBSPECIES: HOC6H4CHO !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: HOC6H4CH3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C6H5CH2OH !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: UNIMOL !___________________________________________________________________________________________________________ C6H5CH2O+H<=>C6H5CH2OH +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: MM TEST C6H5CH2OH<=>C6H5CH2+OH +2.08400000E+018 -6.15000000E-001 +9.25406000E+004 !\Author: \REF !\Ref: WARNING !\Comment: ANALOGY TO REVERSE REACTION OF CH3OH<=>CH3+OH HL FROM BASEMECH !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH_R_ABSTRACTION !___________________________________________________________________________________________________________ C6H5CH2OH+O2<=>C6H5CHOH+HO2 +1.50000000E+013 +0.00000000E+000 +5.01500000E+004 !\Author: WARNING !\Ref: BASEMECH !\Comment: YJ ANALOGY TO C2H5OH+O2<=>SC2H4OH+HO2 C6H5CH2OH+H<=>C6H5CHOH+H2 +8.00000000E+013 +0.00000000E+000 +6.40000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+O<=>C6H5CHOH+OH +4.20000000E+011 +0.00000000E+000 -2.00000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+OH<=>C6H5CHOH+H2O +3.90000000E+009 +1.00000000E+000 -1.10000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+HO2<=>C6H5CHOH+H2O2 +2.70000000E+011 +0.00000000E+000 +1.20000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+CH3<=>C6H5CHOH+CH4 +1.10000000E+012 +0.00000000E+000 +9.10000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+C3H3<=>C6H5CHOH+C3H4-P +1.10000000E+012 +0.00000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+C3H5-A<=>C6H5CHOH+C3H6 +1.10000000E+012 +0.00000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+C4H5-I<=>C6H5CHOH+C4H6 +1.10000000E+012 +0.00000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+C4H5-N<=>C6H5CHOH+C4H6 +1.10000000E+012 +0.00000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+C5H5<=>C6H5CHOH+C5H6 +1.10000000E+012 +0.00000000E+000 +9.10000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+C6H5<=>C6H5CHOH+C6H6 +5.20000000E+013 +0.00000000E+000 +1.00000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+C6H5O<=>C6H5CHOH+C6H5OH +1.10000000E+011 +0.00000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+C6H5CH2<=>C6H5CHOH+C6H5CH3 +1.10000000E+011 +0.00000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+C6H4CH3<=>C6H5CHOH+C6H5CH3 +5.20000000E+013 +0.00000000E+000 +1.00000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+OC6H4CH3<=>C6H5CHOH+HOC6H4CH3 +1.10000000E+011 +0.00000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+HOC6H4CH2<=>C6H5CHOH+HOC6H4CH3 +1.10000000E+011 +0.00000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+C6H5CH2O<=>C6H5CHOH+C6H5CH2OH +1.10000000E+011 +0.00000000E+000 +9.10000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2OH+O2<=>C6H5CH2O+HO2 +1.00000000E+013 +0.00000000E+000 +5.63400000E+004 !\Author: WARNING !\Ref: !KUIWEN MOD 7 FROM BUTANOL ISOMERS MECHANISM !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C6H5CHO+H<=>C6H5CHOH +1.33600000E+035 -6.61600000E+000 +2.05917000E+004 !\Author: YJZ !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ C6H5CH2OH+H<=>C6H6+CH2OH +5.80000000E+013 +0.00000000E+000 +8.10000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C6H5CH2OH !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C6H5C2H5 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5C2H5<=>C6H5CH2+CH3 +5.01000000E+026 -3.17000000E+000 +7.86000000E+004 !\Author: WARNING !\Ref: YUAN ET AL COMBUSTION AND FLAME 166(2016) 255-265 !\Comment: WARNING PLOG / +3.95000000E-002 +7.23000000E+090 -2.21000000E+001 +1.16000000E+005 / PLOG / +1.97000000E-001 +1.16000000E+077 -1.80000000E+001 +1.09000000E+005 / PLOG / +1.00000000E+000 +6.41000000E+060 -1.32000000E+001 +9.94000000E+004 / PLOG / +1.00000000E+002 +5.01000000E+026 -3.17000000E+000 +7.86000000E+004 / C6H5C2H5<=>C6H5CHCH3+H +6.12000000E+016 -6.00000000E-001 +8.94000000E+004 !\Author: WARNING !\Ref: YUAN ET AL COMBUSTION AND FLAME 166(2016) 255-265 !\Comment: WARNING PLOG / +3.95000000E-002 +3.13000000E+097 -2.42000000E+001 +1.34000000E+005 / PLOG / +1.97000000E-001 +1.25000000E+082 -1.96000000E+001 +1.27000000E+005 / PLOG / +1.00000000E+000 +3.95000000E+060 -1.33000000E+001 +1.15000000E+005 / PLOG / +1.00000000E+002 +6.12000000E+016 -6.00000000E-001 +8.94000000E+004 / C6H5C2H5<=>C6H5CH2CH2+H +3.59000000E+017 -5.61000000E-001 +1.05000000E+005 !\Author: WARNING !\Ref: YUAN ET AL COMBUSTION AND FLAME 166(2016) 255-265 !\Comment: WARNING PLOG / +3.95000000E-002 +1.28000000E+117 -3.00000000E+001 +1.57000000E+005 / PLOG / +1.97000000E-001 +2.18000000E+101 -2.51000000E+001 +1.52000000E+005 / PLOG / +1.00000000E+000 +4.77000000E+076 -1.78000000E+001 +1.39000000E+005 / PLOG / +1.00000000E+002 +3.59000000E+017 -5.61000000E-001 +1.05000000E+005 / !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C6H5C2H5+H<=>C6H5CHCH3+H2 +3.97000000E+002 +3.44000000E+000 +3.12000000E+003 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING C6H5C2H5+OH<=>C6H5CHCH3+H2O +5.17000000E+009 +1.00000000E+000 +8.70000000E+002 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING C6H5C2H5+O2<=>C6H5CHCH3+HO2 +1.81000000E+012 +0.00000000E+000 +3.97400000E+004 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING C6H5C2H5+O<=>C6H5CHCH3+OH +6.60000000E+005 +2.43000000E+000 +1.21000000E+003 !\Author: WARNING !\Ref: !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING C6H5C2H5+HO2<=>C6H5CHCH3+H2O2 +6.80000000E+003 +2.55000000E+000 +1.01140000E+004 !\Author: WARNING !\Ref: WALKER !\Comment: WARNING C6H5C2H5+CH3<=>C6H5CHCH3+CH4 +3.69000000E+000 +3.31000000E+000 +4.00200000E+003 !\Author: WARNING !\Ref: M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING C6H5C2H5+C2H3<=>C6H5CHCH3+C2H4 +1.00000000E+003 +3.10000000E+000 +8.82900000E+003 !\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+C2H5<=>C6H5CHCH3+C2H6 +5.01000000E+010 +0.00000000E+000 +1.04000000E+004 !\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+C3H5-A<=>C6H5CHCH3+C3H6 +7.94000000E+011 +0.00000000E+000 +1.62000000E+004 !\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+C3H5-T<=>C6H5CHCH3+C3H6 +7.94000000E+011 +0.00000000E+000 +1.62000000E+004 !\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+C3H5-S<=>C6H5CHCH3+C3H6 +7.94000000E+011 +0.00000000E+000 +1.62000000E+004 !\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+C6H5<=>C6H5CHCH3+C6H6 +7.94000000E+011 +0.00000000E+000 +1.62000000E+004 !\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+C6H5CHCH3<=>C6H5CHCH3+C6H5C2H5 +7.94000000E+011 +0.00000000E+000 +1.62000000E+004 !\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+CH3O<=>C6H5CHCH3+CH3OH +4.00000000E+001 +2.90000000E+000 +8.60900000E+003 !\Author: WARNING !\Ref: M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING C6H5C2H5+C4H5-I<=>C6H5CHCH3+C4H6 +1.10000000E+012 +0.00000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5C2H5+C4H5-N<=>C6H5CHCH3+C4H6 +1.10000000E+012 +0.00000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5C2H5+C5H5<=>C6H5CHCH3+C5H6 +1.10000000E+012 +0.00000000E+000 +9.10000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5C2H5+C6H5O<=>C6H5CHCH3+C6H5OH +1.10000000E+012 +0.00000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5C2H5+C6H5CH2<=>C6H5CHCH3+C6H5CH3 +7.94000000E+011 +0.00000000E+000 +1.62000000E+004 !\Author: WARNING !\Ref: P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+OC6H4CH3<=>C6H5CHCH3+HOC6H4CH3 +1.10000000E+011 +0.00000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5C2H5+HOC6H4CH2<=>C6H5CHCH3+HOC6H4CH3 +1.10000000E+011 +0.00000000E+000 +1.31000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5C2H5+O2<=>C6H5CH2CH2+HO2 +3.00000000E+013 +0.00000000E+000 +5.22900000E+004 !\Author: WARNING !\Ref: !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING C6H5C2H5+H<=>C6H5CH2CH2+H2 +6.65000000E+005 +2.54000000E+000 +6.75600000E+003 !\Author: WARNING !\Ref: !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING C6H5C2H5+O<=>C6H5CH2CH2+OH +9.80000000E+005 +2.43000000E+000 +4.75000000E+003 !\Author: WARNING !\Ref: !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING C6H5C2H5+OH<=>C6H5CH2CH2+H2O +5.27000000E+009 +9.70000000E-001 +1.58600000E+003 !\Author: WARNING !\Ref: ! !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING C6H5C2H5+HO2<=>C6H5CH2CH2+H2O2 +2.38000000E+004 +2.55000000E+000 +1.64900000E+004 !\Author: WARNING !\Ref: ! !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING C6H5C2H5+CH3<=>C6H5CH2CH2+CH4 +4.52100000E-001 +3.65000000E+000 +7.15400000E+003 !\Author: WARNING !\Ref: ! !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING C6H5C2H5+C2H3<=>C6H5CH2CH2+C2H4 +6.00000000E+002 +3.30000000E+000 +1.05020000E+004 !\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+C2H5<=>C6H5CH2CH2+C2H6 +3.16000000E+011 +0.00000000E+000 +1.23000000E+004 !\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+C3H5-A<=>C6H5CH2CH2+C3H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+C3H5-T<=>C6H5CH2CH2+C3H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+C3H5-S<=>C6H5CH2CH2+C3H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+C6H5<=>C6H5CH2CH2+C6H6 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+C6H5CH2<=>C6H5CH2CH2+C6H5CH3 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+C6H5CHCH3<=>C6H5CH2CH2+C6H5C2H5 +7.94000000E+011 +0.00000000E+000 +2.05000000E+004 !\Author: WARNING !\Ref: !P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33(2011) 209--216. !\Comment: WARNING C6H5C2H5+CH3O<=>C6H5CH2CH2+CH3OH +2.17000000E+011 +0.00000000E+000 +6.45800000E+003 !\Author: WARNING !\Ref: !M. MEHL, W. J. PITZ, C. K. WESTBROOK, K. YASUNAGA, C. CONROY, H. J. CURRAN, PROC. COMB. INST. 33(2011) 201--208. !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ C6H5C2H5+H<=>C6H6+C2H5 +1.20000000E+013 +0.00000000E+000 +5.10000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C6H5C2H3+H<=>C6H5CH2CH2 +2.50000000E+011 +5.00000000E-001 +2.62000000E+003 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING C2H4+C6H5<=>C6H5CH2CH2 +2.00000000E+011 +0.00000000E+000 +7.80000000E+003 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING C6H5CHCH3<=>C6H5C2H3+H +3.16000000E+013 +0.00000000E+000 +5.06690000E+004 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5CHCH3+O2<=>C6H5C2H3+HO2 +7.00000000E+011 +0.00000000E+000 +1.50000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2CH2+O2<=>C6H5C2H3+HO2 +1.50000000E+012 +0.00000000E+000 +5.00000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5CHCH3+HO2=>C6H5CHO+CH3+OH +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5CH2CH2+HO2=>C6H5CH2+CH2O+OH +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING !=========================================================================================================== !\SUBSPECIES: C6H5C2H3 !=========================================================================================================== !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5C2H3<=>C6H6+C2H2 +1.58000000E+011 +0.00000000E+000 +5.84400000E+004 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING C6H5CCH2+H<=>C6H5C2H3 +1.11000000E+016 -8.17000000E-001 +6.90000000E+002 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING C6H5+C2H3<=>C6H5C2H3 +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C6H5C2H3+O2<=>C6H5CCH2+HO2 +2.00000000E+013 +0.00000000E+000 +5.79000000E+004 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C6H5C2H3+H<=>C6H5CCH2+H2 +3.23000000E+007 +2.09500000E+000 +1.58420000E+004 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING C6H5C2H3+OH<=>C6H5CCH2+H2O +2.11000000E+013 +0.00000000E+000 +4.57100000E+003 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING C6H5C2H3+H<=>C6H5CHCH+H2 +5.07000000E+007 +1.93000000E+000 +1.29510000E+004 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING C6H5C2H3+OH<=>C6H5CHCH+H2O +2.02000000E+013 +0.00000000E+000 +5.95500000E+003 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING C6H5C2H3+O<=>C6H5CHCH+OH +7.55000000E+006 +1.91000000E+000 +3.73600000E+003 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ C6H5+C2H4<=>C6H5C2H3+H +2.51000000E+012 +0.00000000E+000 +6.20000000E+003 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING C6H5C2H3+O<=>C6H5+CH2CHO +3.50000000E+013 +0.00000000E+000 +2.83200000E+003 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5CCH2+O2<=>C6H5O+CH2CO +1.88000000E+012 +0.00000000E+000 +7.46900000E+003 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C6H5+C2H2<=>C6H5CHCH +6.70000000E+034 -7.04000000E+000 +1.09870000E+004 !\Author: WARNING !\Ref: !ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772 !\Comment: WARNING C6H5+C2H2<=>C6H5C2H+H +1.13000000E+033 -5.11000000E+000 +3.78000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +3.95000000E-002 +8.56000000E+017 -1.33000000E+000 +1.27000000E+004 / PLOG / +1.00000000E+000 +1.10000000E+031 -4.83000000E+000 +2.66000000E+004 / PLOG / +1.00000000E+001 +3.38000000E+033 -5.39000000E+000 +3.27000000E+004 / PLOG / +1.00000000E+002 +1.13000000E+033 -5.11000000E+000 +3.78000000E+004 / !=========================================================================================================== !\ENDSUBSPECIES: C6H5C2H3 !=========================================================================================================== !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C6H5C2H5 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C14H14 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C6H5CH2+C6H5CH2<=>C14H14 +1.23000000E+018 -1.26000000E+000 +1.56062000E+003 !\Author: WARNING !\Ref: FRIDLYAND ET AL., JPCA, 2013 !\Comment: 10A-FACTOR_1.23E17 ANALOGY WITH ALLYL+ALLYL C14H13+H<=>C14H14 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C14H14+H<=>C14H13+H2 +5.02000000E+004 +2.50000000E+000 -1.67000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: ANALOGY TO ALLYLIC SECONDARY H ABSTRACTION FROM HENRY'S LECTURE C14H14+O2<=>C14H13+HO2 +2.80000000E+012 +0.00000000E+000 +3.50000000E+004 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !OEHLSCHLAEGER2005 C14H14+O<=>C14H13+OH +7.96000000E+010 +7.00000000E-001 +3.11000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: ANALOGY TO ALLYLIC SECONDARY H ABSTRACTION FROM HENRY'S LECTURE C14H14+OH<=>C14H13+H2O +3.17000000E+006 +2.00000000E+000 -1.43000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: ANALOGY TO ALLYLIC SECONDARY H ABSTRACTION FROM HENRY'S LECTURE C14H14+HO2<=>C14H13+H2O2 +6.32000000E+003 +2.60000000E+000 +1.07000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: ANALOGY TO ALLYLIC SECONDARY H ABSTRACTION FROM HENRY'S LECTURE C14H14+CH3<=>C14H13+CH4 +1.59000000E+012 +0.00000000E+000 +6.93000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: ANALOGY TO ALLYLIC SECONDARY H ABSTRACTION FROM HENRY'S LECTURE C14H14+C3H5-A<=>C14H13+C3H6 +2.20000000E+012 +0.00000000E+000 +9.10000000E+003 !\Author: WARNING !\Ref: !BOUNACEUR ET AL INT J CHEM KINET 37 !\Comment: WARNING C14H14+C6H5CH2<=>C14H13+C6H5CH3 +2.20000000E+011 +0.00000000E+000 +9.10000000E+003 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING C14H14+C6H5<=>C14H13+C6H6 +1.06000000E+014 +0.00000000E+000 +9.94900000E+003 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !BOUNACEUR2005,TABLEV ESTIMATED AA C14H14+C6H5O<=>C14H13+C6H5OH +5.43000000E+012 +0.00000000E+000 +2.09230000E+004 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !EQUAL TO C6H5CH3+C6H5O !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C14H13<=>C14H12+H +7.90000000E+015 +0.00000000E+000 +5.18640000E+004 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C14H13+O2<=>C14H13OO +8.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING C14H13+O2<=>C6H5CHO+C6H5CH2O +3.94000000E+050 -1.15000000E+001 +4.22500000E+004 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !C2H5+O2,A-FACTOR*(4 / 5) !___________________________________________________________________________________________________________ !\REACTIONCLASS: RO2<=>QOOH !___________________________________________________________________________________________________________ C14H13OO<=>C14H12OOH +2.59000000E+012 +0.00000000E+000 +2.13740000E+004 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: QOOH<=>ALKENE_HO2 !___________________________________________________________________________________________________________ C14H12+HO2<=>C14H12OOH +1.00000000E+011 +0.00000000E+000 +1.05300000E+004 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: QOOH+O2<=>O2QOOH !___________________________________________________________________________________________________________ C14H12OOH+O2<=>C14H12O2H-1O2 +8.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: O2QOOH<=>PRODUCTS !___________________________________________________________________________________________________________ C14H12O2H-1O2<=>C14H11O-1O2H+OH +1.29500000E+012 +0.00000000E+000 +1.83740000E+004 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING C14H11O-1O2H=>C6H5CHO+C6H5CO+OH +1.00000000E+016 +0.00000000E+000 +4.30000000E+004 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+HO2<=>PRODUCTS !___________________________________________________________________________________________________________ C14H13+HO2=>C6H5CH2+C6H5CHO+OH +1.92000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !EQUAL TO C2H5+HO2 C14H13+HO2<=>C14H13OOH +1.44000000E+032 -6.01000000E+000 +6.05360000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H5-A+HO2<=>AC3H5OOH !\Comment: WARNING C14H13+HO2<=>C14H13O+OH +1.64000000E+004 +2.74000000E+000 +1.14440000E+003 !\Author: WARNING !\Ref: ANALOGY TO C3H5-A+HO2<=>C3H5O+OH FROM BASEMECH !\Comment: WARNING C14H13+HO2<=>C14H12O+H2O +5.07000000E-005 +4.59000000E+000 +9.27500000E+002 !\Author: WARNING !\Ref: ANALOGY TO C3H5-A+HO2<=>C2H3CHO+H2O FROM BASEMECH !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: KHP_HOMOLYTIC_FISSION !___________________________________________________________________________________________________________ C14H13O+OH<=>C14H13OOH +5.65100000E+020 -2.41700000E+000 +3.15330000E+003 !\Author: WARNING !\Ref: ANALOGY TO REVERSED REACTION OF AC3H5OOH<=>C3H5O+OH FROM BASEMECH !\Comment: WARNING C14H12O+H2O<=>C14H13OOH +5.44000000E+009 +4.73000000E-001 +1.09000000E+005 !\Author: WARNING !\Ref: ANALOGY TO REVERSED REACTION OF AC3H5OOH<=>C2H3CHO+H2O FROM BASEMECH !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C14H13OOH+C6H5CH2<=>C14H13OO+C6H5CH3 +1.44000000E+010 +0.00000000E+000 +1.77000000E+004 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING C14H13OO+HO2<=>C14H13OOH+O2 +1.75000000E+010 +0.00000000E+000 -3.27500000E+003 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: !C7H15O2-1+HO2<=>C7H15O2H-1+O2 C14H13OO+H2O2<=>C14H13OOH+HO2 +2.40000000E+012 +0.00000000E+000 +1.00000000E+004 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: H2O2+C7H15O2-1<=>HO2+C7H15O2H-1 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C6H5CH2+C6H5CHO<=>C14H13O +1.00000000E+011 +0.00000000E+000 +1.29000000E+004 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: !C7H15O-4<=>NC3H7CHO+NC3H7 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C14H12+O2<=>C14H11+HO2 +4.00000000E+013 +0.00000000E+000 +5.82000000E+004 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !EQUAL TO C2H4+O2<=>C2H3+HO2 C14H12+H<=>C14H11+H2 +8.42000000E-003 +4.62000000E+000 +2.58300000E+003 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !EQUAL TO C2H4+H<=>C2H3+H2 C14H12+OH<=>C14H11+H2O +2.02000000E+013 +0.00000000E+000 +5.95500000E+003 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !EQUAL TO C2H4+OH<=>C2H3+H2O C14H12+O<=>C14H11+OH +4.20000000E+011 +0.00000000E+000 -1.94000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C14H12+HO2<=>C14H11+H2O2 +2.70000000E+011 +0.00000000E+000 +1.16400000E+004 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING C14H12+CH3<=>C14H11+CH4 +1.10000000E+012 +0.00000000E+000 +8.82700000E+003 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING C14H12+C3H5-A<=>C14H11+C3H6 +1.10000000E+012 +0.00000000E+000 +8.82700000E+003 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING C14H12+C6H5O<=>C14H11+C6H5OH +5.43000000E+012 +0.00000000E+000 +2.09230000E+004 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING C14H12+C6H5CH2<=>C14H11+C6H5CH3 +1.10000000E+011 +0.00000000E+000 +8.82700000E+003 !\Author: WARNING !\Ref: !WKM ESTIMATED !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\O !___________________________________________________________________________________________________________ C14H12+O<=>C6H5CO+C6H5CH2 +7.95000000E+003 +1.66000000E+000 +6.57400000E+002 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C14H11=>C6H5+C2H+C6H5 +1.07400000E+025 -2.21700000E+000 +8.84746000E+004 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: WARNING !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ C14H11+O2<=>C6H5CO+C6H5CHO +1.70000000E+029 -5.31000000E+000 +6.50000000E+003 !\Author: WARNING !\Ref: !SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418 !\Comment: !EQUAL TO C2H3+O2<=>CH2O+HCO !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C14H14 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C5H5CH3 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C5H5+CH3=C5H5CH3 +5.66000000E+069 -1.62540000E+001 +3.21270000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.66000000E+109 -2.91820000E+001 +4.19000000E+004 / PLOG / +1.00000000E+000 +2.46000000E+105 -2.70280000E+001 +4.79020000E+004 / PLOG / +1.00000000E+001 +1.65000000E+094 -2.34720000E+001 +4.50930000E+004 / PLOG / +1.00000000E+002 +5.66000000E+069 -1.62540000E+001 +3.21270000E+004 / C5H5CH3=C5H5CH3-1 +2.34000000E+008 +1.20000000E+000 +2.48000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1=C5H5CH3-2 +5.51000000E+006 +2.10000000E+000 +2.51000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3=C5H4CH3+H +2.87000000E+086 -2.05090000E+001 +1.20231000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.29000000E+079 -2.07310000E+001 +9.50330000E+004 / PLOG / +1.00000000E+000 +7.35000000E+096 -2.44120000E+001 +1.16183000E+005 / PLOG / +1.00000000E+001 +1.68000000E+097 -2.39870000E+001 +1.22273000E+005 / PLOG / +1.00000000E+002 +2.87000000E+086 -2.05090000E+001 +1.20231000E+005 / C5H5CH3-1=C5H4CH3+H +2.87000000E+086 -2.05090000E+001 +1.20231000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.29000000E+079 -2.07310000E+001 +9.50330000E+004 / PLOG / +1.00000000E+000 +7.35000000E+096 -2.44120000E+001 +1.16183000E+005 / PLOG / +1.00000000E+001 +1.68000000E+097 -2.39870000E+001 +1.22273000E+005 / PLOG / +1.00000000E+002 +2.87000000E+086 -2.05090000E+001 +1.20231000E+005 / C5H5CH3-2=C5H4CH3+H +2.87000000E+086 -2.05090000E+001 +1.20231000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.29000000E+079 -2.07310000E+001 +9.50330000E+004 / PLOG / +1.00000000E+000 +7.35000000E+096 -2.44120000E+001 +1.16183000E+005 / PLOG / +1.00000000E+001 +1.68000000E+097 -2.39870000E+001 +1.22273000E+005 / PLOG / +1.00000000E+002 +2.87000000E+086 -2.05090000E+001 +1.20231000E+005 / C5H5CH3-1=C5H5CH2-1+H +1.90000000E+086 -2.07030000E+001 +1.21560000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.42000000E+077 -2.05160000E+001 +9.44470000E+004 / PLOG / +1.00000000E+000 +2.15000000E+096 -2.45480000E+001 +1.16868000E+005 / PLOG / +1.00000000E+001 +1.32000000E+098 -2.45090000E+001 +1.24098000E+005 / PLOG / +1.00000000E+002 +1.90000000E+086 -2.07030000E+001 +1.21560000E+005 / C5H5CH3-2=C5H5CH2-2+H +4.30000000E+093 -2.28690000E+001 +1.30319000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.87000000E+097 -2.68260000E+001 +1.07563000E+005 / PLOG / +1.00000000E+000 +2.50000000E+100 -2.59480000E+001 +1.22058000E+005 / PLOG / +1.00000000E+001 +2.00000000E+103 -2.61370000E+001 +1.30630000E+005 / PLOG / +1.00000000E+002 +4.30000000E+093 -2.28690000E+001 +1.30319000E+005 / C5H5CH3=C5H5CH2+H +9.42000000E+113 -2.89180000E+001 +1.54867000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E+000 +1.70000000E+110 -2.97410000E+001 +1.35237000E+005 / PLOG / +1.00000000E+001 +1.30000000E+116 -3.03830000E+001 +1.47457000E+005 / PLOG / +1.00000000E+002 +9.42000000E+113 -2.89180000E+001 +1.54867000E+005 / C5H5CH3=FULVENE+H2 +8.31000000E+083 -2.11610000E+001 +1.24263000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.11000000E+076 -2.14990000E+001 +9.66890000E+004 / PLOG / +1.00000000E+000 +7.75000000E+093 -2.50690000E+001 +1.18634000E+005 / PLOG / +1.00000000E+001 +3.40000000E+096 -2.52280000E+001 +1.26850000E+005 / PLOG / +1.00000000E+002 +8.31000000E+083 -2.11610000E+001 +1.24263000E+005 / C5H5CH3-1=FULVENE+H2 +8.31000000E+083 -2.11610000E+001 +1.24263000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.11000000E+076 -2.14990000E+001 +9.66890000E+004 / PLOG / +1.00000000E+000 +7.75000000E+093 -2.50690000E+001 +1.18634000E+005 / PLOG / +1.00000000E+001 +3.40000000E+096 -2.52280000E+001 +1.26850000E+005 / PLOG / +1.00000000E+002 +8.31000000E+083 -2.11610000E+001 +1.24263000E+005 / C5H5CH3-2=FULVENE+H2 +8.31000000E+083 -2.11610000E+001 +1.24263000E+005 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +8.11000000E+076 -2.14990000E+001 +9.66890000E+004 / PLOG / +1.00000000E+000 +7.75000000E+093 -2.50690000E+001 +1.18634000E+005 / PLOG / +1.00000000E+001 +3.40000000E+096 -2.52280000E+001 +1.26850000E+005 / PLOG / +1.00000000E+002 +8.31000000E+083 -2.11610000E+001 +1.24263000E+005 / C5H5CH3+O2=C5H5CH2+HO2 +2.70000000E+014 +0.00000000E+000 +5.69740000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+H=C5H5CH2+H2 +1.62000000E+005 +2.66600000E+000 +7.64500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+O=C5H5CH2+OH +4.31000000E+007 +1.85800000E+000 +5.27500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+OH=C5H5CH2+H2O +2.01000000E+006 +2.11000000E+000 +1.36700000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+HO2=C5H5CH2+H2O2 +5.05000000E+000 +3.77700000E+000 +1.75240000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+CH3=C5H5CH2+CH4 +2.62000000E+000 +3.49400000E+000 +8.59900000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+CH3O2=C5H5CH2+CH3O2H +2.53000000E+000 +3.77700000E+000 +1.75240000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+C6H5O=C5H5CH2+C6H5OH +5.61000000E+007 +2.00000000E+000 +2.64190000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+O2=C5H4CH3+HO2 +1.22000000E+013 +0.00000000E+000 +3.30740000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+H=C5H4CH3+H2 +5.41000000E+004 +2.66600000E+000 +1.40000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+O=C5H4CH3+OH +1.44000000E+007 +1.85800000E+000 +2.18800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+OH=C5H4CH3+H2O +6.70000000E+005 +2.11000000E+000 -1.70700000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+HO2=C5H4CH3+H2O2 +1.68000000E+000 +3.77700000E+000 +5.63200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+CH3=C5H4CH3+CH4 +8.73000000E-001 +3.49400000E+000 +1.50400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+CH3O2=C5H4CH3+CH3O2H +8.42000000E-001 +3.77700000E+000 +5.63200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3+C6H5O=C5H4CH3+C6H5OH +1.16000000E+007 +2.00000000E+000 +1.07990000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+O2=C5H5CH2-1+HO2 +2.70000000E+014 +0.00000000E+000 +3.59740000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+H=C5H5CH2-1+H2 +1.62000000E+005 +2.66600000E+000 +1.40000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+O=C5H5CH2-1+OH +4.31000000E+007 +1.85800000E+000 +2.56300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+OH=C5H5CH2-1+H2O +2.01000000E+006 +2.11000000E+000 -1.33400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+HO2=C5H5CH2-1+H2O2 +5.05000000E+000 +3.77700000E+000 +7.07500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+CH3=C5H5CH2-1+CH4 +2.62000000E+000 +3.49400000E+000 +2.36500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+CH3O2=C5H5CH2-1+CH3O2H +2.53000000E+000 +3.77700000E+000 +7.07500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+C6H5O=C5H5CH2-1+C6H5OH +1.64000000E+006 +2.00000000E+000 +1.26940000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+O2=C5H4CH3+HO2 +2.44000000E+013 +0.00000000E+000 +3.59740000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+H=C5H4CH3+H2 +1.08000000E+005 +2.66600000E+000 +1.40000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+O=C5H4CH3+OH +2.87000000E+007 +1.85800000E+000 +2.56300000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+OH=C5H4CH3+H2O +1.34000000E+006 +2.11000000E+000 -1.33400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+HO2=C5H4CH3+H2O2 +3.37000000E+000 +3.77700000E+000 +7.07500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+CH3=C5H4CH3+CH4 +1.75000000E+000 +3.49400000E+000 +2.36500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+CH3O2=C5H4CH3+CH3O2H +1.68000000E+000 +3.77700000E+000 +7.07500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-1+C6H5O=C5H4CH3+C6H5OH +1.10000000E+006 +2.00000000E+000 +1.26940000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+O2=C5H5CH2-2+HO2 +2.70000000E+014 +0.00000000E+000 +4.21740000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+H=C5H5CH2-2+H2 +1.62000000E+005 +2.66600000E+000 +1.88500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+O=C5H5CH2-2+OH +4.31000000E+007 +1.85800000E+000 +3.36400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+OH=C5H5CH2-2+H2O +2.01000000E+006 +2.11000000E+000 -5.36000000E+002 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+HO2=C5H5CH2-2+H2O2 +5.05000000E+000 +3.77700000E+000 +1.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+CH3=C5H5CH2-2+CH4 +2.62000000E+000 +3.49400000E+000 +4.20500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+CH3O2=C5H5CH2-2+CH3O2H +2.53000000E+000 +3.77700000E+000 +1.01600000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+C6H5O=C5H5CH2-2+C6H5OH +1.76000000E+006 +2.00000000E+000 +1.67460000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+O2=C5H4CH3+HO2 +2.44000000E+013 +0.00000000E+000 +3.63740000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+H=C5H4CH3+H2 +1.08000000E+005 +2.66600000E+000 +1.40000000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+O=C5H4CH3+OH +2.87000000E+007 +1.85800000E+000 +2.60200000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+OH=C5H4CH3+H2O +1.34000000E+006 +2.11000000E+000 -1.29500000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+HO2=C5H4CH3+H2O2 +3.37000000E+000 +3.77700000E+000 +7.22400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+CH3=C5H4CH3+CH4 +1.75000000E+000 +3.49400000E+000 +2.45400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+CH3O2=C5H4CH3+CH3O2H +1.68000000E+000 +3.77700000E+000 +7.22400000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH3-2+C6H5O=C5H4CH3+C6H5OH +7.33000000E+006 +2.00000000E+000 +1.28900000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H+FULVENE=C5H5CH2 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H+FULVENE=C5H5CH2-1 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING H+FULVENE=C5H5CH2-2 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H4CH3=FULVENE+H +5.96000000E+012 +0.00000000E+000 +5.68880000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H4CH3=C5H5CH2 +3.00000000E+012 +0.00000000E+000 +5.04000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH2=CYC6H7 +1.40000000E+013 +0.00000000E+000 +1.74000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH2-1=CYC6H7 +2.50000000E+013 +0.00000000E+000 +7.34000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH2-2=CYC6H7 +5.70000000E+012 +0.00000000E+000 +7.12000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH2-2=C5H5CH2-1 +3.70000000E+013 +0.00000000E+000 +3.15000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5CH2-1=C5H5CH2 +7.40000000E+013 +0.00000000E+000 +4.20000000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING C5H5+CH3=C5H5CH2-1+H +1.78000000E+045 -8.65300000E+000 +4.60520000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +7.62000000E+013 -2.99000000E-001 +1.16430000E+004 / PLOG / +1.00000000E+000 +6.87000000E+027 -4.12100000E+000 +2.40250000E+004 / PLOG / +1.00000000E+001 +9.37000000E+043 -8.49900000E+000 +3.94560000E+004 / PLOG / +1.00000000E+002 +1.78000000E+045 -8.65300000E+000 +4.60520000E+004 / C5H5+CH3=C5H4CH3+H +1.35000000E+045 -8.26600000E+000 +4.41340000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.20000000E+016 -5.76000000E-001 +1.08700000E+004 / PLOG / +1.00000000E+000 +4.60000000E+031 -4.84300000E+000 +2.47550000E+004 / PLOG / +1.00000000E+001 +4.34000000E+044 -8.33000000E+000 +3.80250000E+004 / PLOG / +1.00000000E+002 +1.35000000E+045 -8.26600000E+000 +4.41340000E+004 / C5H5+CH3=C5H5CH2-2+H +5.58000000E+045 -8.84000000E+000 +4.93950000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +2.38000000E+014 -4.10000000E-001 +1.70470000E+004 / PLOG / +1.00000000E+000 +1.29000000E+023 -2.80500000E+000 +2.47220000E+004 / PLOG / +1.00000000E+001 +5.79000000E+038 -7.07800000E+000 +3.90680000E+004 / PLOG / +1.00000000E+002 +5.58000000E+045 -8.84000000E+000 +4.93950000E+004 / C5H5+CH3=C5H5CH2+H +2.81000000E+044 -8.54000000E+000 +5.85950000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +9.42000000E+025 -3.52500000E+000 +4.10610000E+004 / PLOG / +1.00000000E+000 +4.50000000E+026 -3.71300000E+000 +4.16250000E+004 / PLOG / +1.00000000E+001 +1.40000000E+033 -5.49800000E+000 +4.71660000E+004 / PLOG / +1.00000000E+002 +2.81000000E+044 -8.54000000E+000 +5.85950000E+004 / C5H5CH2+O2=FULVENE+HO2 +1.31000000E-009 +5.66000000E+000 +6.06100000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DUP C5H5CH2+O2=FULVENE+HO2 +8.05000000E+000 +3.32000000E+000 +1.28570000E+004 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING DUP !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\H !___________________________________________________________________________________________________________ C5H6+CH3<=>C5H5CH3+H +6.31000000E+010 +0.00000000E+000 +7.49200000E+003 !\Author: KPS !\Ref: MEHL AROMATIC MM 1988PER / RIC621 !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C5H5CH3 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: IND !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C9H7+H<=>IND +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ IND+O2<=>C9H7+HO2 +4.00000000E+013 +0.00000000E+000 +3.71500000E+004 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 IND+HO2<=>C9H7+H2O2 +1.10000000E+004 +2.60000000E+000 +1.29000000E+004 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 IND+OH<=>C9H7+H2O +3.08000000E+006 +2.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 IND+H<=>C9H7+H2 +1.70000000E+005 +2.50000000E+000 +2.48400000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 IND+O<=>C9H7+OH +4.80000000E+004 +2.71000000E+000 +1.10000000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 IND+C2H3<=>C9H7+C2H4 +1.20000000E-001 +4.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 IND+C6H5O<=>C9H7+C6H5OH +3.16000000E+011 +0.00000000E+000 +8.00000000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 IND+CH3=C9H7+CH4 +1.19000000E+003 +2.90200000E+000 +6.05800000E+003 !\Author: WARNING !\Ref: WARNING !\Comment: WARNING IND+C6H5<=>C9H7+C6H6 +1.00000000E-001 +4.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ C9H7+O<=>C9H6O+H +2.80000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C9H7+O2<=>C9H6O+OH +1.74000000E+007 +1.30000000E+000 +1.76673000E+004 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C9H7+HO2=>C9H6O+H+OH +1.24000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C9H7+OH=>C9H6O+H2 +4.08000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C9H6O=>C-C6H4+C2H2+CO +3.37000000E+044 -8.00000000E+000 +1.08675910E+005 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ IND+H<=>C3H3+C6H6 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C3H3+C4H4<=>C6H5CH2 +6.53E+05 1.28E+00 -4.61E+03 !\AUTHOR: !\REF: !BOUNACEUR ET AL !INT J CHEM KINET 37: 25-49, 2005 !\COMMENT: IND+H=>C6H5+.5C3H4-A+.5C3H4-P +2.50000000E+012 +0.00000000E+000 +3.00000000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 IND+OH=>C6H5+C2H4+CO +6.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: IND !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: C10H10 !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ C10H9+H<=>C10H10 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ C10H10+O2<=>C10H9+HO2 +4.00000000E+013 +0.00000000E+000 +3.71500000E+004 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C10H10+HO2<=>C10H9+H2O2 +1.10000000E+004 +2.60000000E+000 +1.29000000E+004 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C10H10+OH<=>C10H9+H2O +3.08000000E+006 +2.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C10H10+H<=>C10H9+H2 +1.70000000E+005 +2.50000000E+000 +2.48400000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C10H10+O<=>C10H9+OH +4.80000000E+004 +2.71000000E+000 +1.10000000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C10H10+C2H3<=>C10H9+C2H4 +1.20000000E-001 +4.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C10H10+C6H5O<=>C10H9+C6H5OH +3.16000000E+011 +0.00000000E+000 +8.00000000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C10H10+CH3<=>C10H9+CH4 +1.80000000E-001 +4.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C10H10+C6H5<=>C10H9+C6H6 +1.00000000E-001 +4.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C10H10+C5H5<=>C10H9+C5H6 +1.10000000E+011 +0.00000000E+000 +5.50500000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C10H10+C4H5-N<=>C10H9+C4H6 +1.00000000E-001 +4.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ C10H9<=>NAPH+H +3.00000000E+013 +0.00000000E+000 +3.90000000E+004 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_ADDITION\MISC !___________________________________________________________________________________________________________ C10H10+H<=>C4H5-N+C6H6 +1.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C10H10+OH<=>CH2CHCHCHO+C6H6 +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 C10H9+HO2=>C6H5CHO+C3H3+OH +5.00000000E+012 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: C10H10 !---------------------------------------------------------------------------------------------------------------------------------- !---------------------------------------------------------------------------------------------------------------------------------- !\SUBMECH: NAPH !---------------------------------------------------------------------------------------------------------------------------------- !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH<=>PRODUCTS !___________________________________________________________________________________________________________ NAPH<=>NAPH-+H +8.60000000E+060 -1.24800000E+001 +1.48076000E+005 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT NAPH<=>NAPHV+H +8.60000000E+060 -1.24800000E+001 +1.48076000E+005 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT !___________________________________________________________________________________________________________ !\REACTIONCLASS: RH+R_ABSTRACTION !___________________________________________________________________________________________________________ NAPH+H<=>NAPH-+H2 +2.65000000E+008 +1.87000000E+000 +1.70960800E+004 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT NAPH+OH<=>NAPH-+H2O +9.63000000E+002 +3.02000000E+000 +4.37380000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT NAPH+C2H3<=>NAPH-+C2H4 +4.08000000E-001 +4.02000000E+000 +8.80300000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT NAPH+H<=>NAPHV+H2 +2.65000000E+008 +1.87000000E+000 +1.70960800E+004 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT NAPH+OH<=>NAPHV+H2O +9.63000000E+002 +3.02000000E+000 +4.37380000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT NAPH+C2H3<=>NAPHV+C2H4 +4.08000000E-001 +4.02000000E+000 +8.80300000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O2<=>PRODUCTS !___________________________________________________________________________________________________________ NAPHV+O2<=>NAPHO+O +8.57000000E+020 -2.27000000E+000 +7.18929000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT NAPH-+O2<=>NAPHO+O +8.57000000E+020 -2.27000000E+000 +7.18929000E+003 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+O<=>PRODUCTS !___________________________________________________________________________________________________________ NAPHV+O<=>NAPHO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT NAPH-+O<=>NAPHO +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+OH<=>PRODUCTS !___________________________________________________________________________________________________________ NAPH-+OH<=>NAPHO+H +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT NAPHV+OH<=>NAPHO+H +3.00000000E+013 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT !___________________________________________________________________________________________________________ !\REACTIONCLASS: RADICAL_BETA_SCISSION !___________________________________________________________________________________________________________ NAPHO<=>C9H7+CO +2.90000000E+010 +0.00000000E+000 +3.64244700E+004 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT !___________________________________________________________________________________________________________ !\REACTIONCLASS: R+R<=>PRODUCTS !___________________________________________________________________________________________________________ NAPHO+O=>C9H6O+CO+H +1.68000000E+014 +0.00000000E+000 +0.00000000E+000 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT NAPHO+O2=>C9H6O+CO+OH +6.51000000E+007 +1.30000000E+000 +1.76673000E+004 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT !___________________________________________________________________________________________________________ !\REACTIONCLASS: AROMATIC_GROWTH !___________________________________________________________________________________________________________ NAPH+C3H3=>FLUORENE+H +3.00000000E+012 +0.00000000E+000 +2.30000000E+004 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT NAPH+C5H5=>C14H10+CH3 +3.00000000E+012 +0.00000000E+000 +2.30000000E+004 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT NAPH+C6H5=>C16H10+H+H2 +3.00000000E+012 +0.00000000E+000 +1.00000000E+004 !\Author: KPS !\Ref: MEHL AROMATIC !\Comment: REACTIONS WERE MISSING FROM METCALFE MECHANISM, ADDED BY KPS 06 / 08 / 2015 PREVIOUS COMMENT !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: NAPH !---------------------------------------------------------------------------------------------------------------------------------- !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: AROMATIC !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !------------------------------------------------------------------------------ !\SUBMECH: \TME !------------------------------------------------------------------------------ !__________________________________________________________________________________ !\REACTIONCLASS: \RH<=>PRODUCTS \A \N \EA !___________________________________________________________________________________________________________ !XC6D2=BC5H9-C+CH3 +1.2170000E+024 -1.9260000E+000 +1.00000E+005 !\AUTHOR: SN !\REF: BC5H10 RATE XC6D2<=>BC5H9-C+CH3 +2.15000000E+064 -1.34000000E+001 +1.35000000E+005 !\Author: SN WARNING !\Ref: WARNING !\Comment: 4*APROPENE ANALOGYWARNING PLOG / +1.00000000E-002 +8.000000E+078 -1.87000000E+001 +1.30000000E+005 / PLOG / +1.00000000E-002 +7.5000000E+059 -1.36000000E+001 +1.13290000E+005 / PLOG / +1.00000000E-001 +24.000000E+076 -1.79000000E+001 +1.32000000E+005 / PLOG / +1.00000000E-001 +8.00000000E+060 -1.37000000E+001 +1.14890000E+005 / PLOG / +1.00000000E+000 +20.0000000E+075 -1.72000000E+001 +1.34000000E+005 / PLOG / +1.00000000E+000 +28.0000000E+054 -1.18000000E+001 +1.13840000E+005 / PLOG / +1.00000000E+001 +32.12000000E+071 -1.58000000E+001 +1.36000000E+005 / PLOG / +1.00000000E+001 +4.06000000E+047 -9.27000000E+000 +1.11510000E+005 / PLOG / +1.00000000E+002 +8.6000000E+064 -1.34000000E+001 +1.35000000E+005 / PLOG / +1.00000000E+002 +28.9000000E+038 -6.70000000E+000 +1.08740000E+005 / XC6D2=XC6D1-3+H +8.05000000E+056 -1.15000000E+001 +1.22000000E+005 !\Author: SN WARNING !\Ref:PROPENE *4 Ye, Georgievskii, Klippenstein, Proc. Combust. 35 (2015) 223-230 PLOG / +1.00000000E-002 +3.6000000E+075 -1.76000000E+001 +1.20000000E+005 / PLOG / +1.00000000E-002 +1.2000000E+055 -1.23000000E+001 +1.01200000E+005 / PLOG / +1.00000000E-001 +7.000000E+070 -1.60000000E+001 +1.20000000E+005 / PLOG / +1.00000000E-001 +5.4000000E+043 -8.87000000E+000 +9.63650000E+004 / PLOG / +1.00000000E+000 +4.0000000E+071 -1.59000000E+001 +1.24860000E+005 / PLOG / +1.00000000E+000 +2.4000000E+043 -8.51000000E+000 +9.80040000E+004 / PLOG / +1.00000000E+001 +2.50000000E+066 -1.42000000E+001 +1.25000000E+005 / PLOG / +1.00000000E+001 +1.8000000E+036 -6.26000000E+000 +9.56440000E+004 / PLOG / +1.00000000E+002 +3.2000000E+057 -1.15000000E+001 +1.22000000E+005 / PLOG / +1.00000000E+002 +1.7000000E+029 -4.06000000E+000 +9.31140000E+004 / !XC6D2=XC6D1-3+H +2.4E17 -2.0 8.89E4 !\Author: SN WARNING !\Ref: PROPENE NIST FIT * 4 B12DE3M+CH3<=>XC6D1-3 +2.500000E+003 +2.4800000E+000 +5.7300000E+003 !\AUTHOR: SN!\REF: AC5H10 XC6-2<=>XC6D2+H 6.01E+13 -0.16 36390.0 !\AUTHOR: SN !\REF: 2*BC5H10 RATE, BC5H11<=>BC5H10+H PLOG/1.000E-02 11E+47 -11.66 43900.0/ PLOG/1.000E-01 3.5E+39 -8.64 42490.0/ PLOG/1.000E+00 4.7E+29 -5.30 40300.0/ PLOG/1.000E+01 5.2E+22 -2.98 38660.0/ PLOG/1.000E+02 11.8E+17 -1.45 37510.0/ PLOG/1.000E+03 12E+13 -0.16 36390.0/ XC6-1<=>C3H6+IC3H7 1.33E+16 -0.77 30660.0 !\Author: SN XC6-2<=>XC6-1 4.17E-05 4.89 29700.0 !\Author: SN PLOG/1.000E-02 2.68E+14 -2.27 30860.0/ PLOG/1.000E-01 2.45E+08 0.10 30710.0/ PLOG/1.000E+00 9.79E-01 3.10 29400.0/ PLOG/1.000E+01 2.72E-03 4.10 29390.0/ PLOG/1.000E+02 2.58E-03 4.24 29920.0/ PLOG/1.000E+03 4.17E-05 4.89 29700.0/ XC6D13=XC6D13-1AR+H 1.00E+00 0.000 0 !\Author: SN!WAGNON1@LLNL.GOV! AS C3H6=C3H5-A+H YE PROCI 35 (2015) 223-230 PLOG / 1.00E-02 9.16E+74 -17.610 120370 / PLOG / 1.00E-02 2.98E+54 -12.320 101200 / PLOG / 1.00E-01 1.73E+70 -16.010 119510 / PLOG / 1.00E-01 1.38E+43 -8.870 96365 / PLOG / 1.00E+00 1.08E+71 -15.910 124860 / PLOG / 1.00E+00 6.28E+42 -8.510 98004 / PLOG / 1.00E+01 6.40E+65 -14.219 124980 / PLOG / 1.00E+01 4.73E+35 -6.260 95644 / PLOG / 1.00E+02 8.05E+56 -11.520 121820 / PLOG / 1.00E+02 4.35E+28 -4.060 93114 / XC6D13<=>C3H5-T+C3H5-T +2.15000000E+064 -1.34000000E+001 +1.35000000E+005 !\Author: SN WARNING !\Ref: WARNING !\Comment: WARNING PLOG / +1.00000000E-002 +1.88000000E+078 -1.87000000E+001 +1.30000000E+005 / PLOG / +1.00000000E-002 +1.69000000E+059 -1.36000000E+001 +1.13290000E+005 / PLOG / +1.00000000E-001 +8.73000000E+076 -1.79000000E+001 +1.32000000E+005 / PLOG / +1.00000000E-001 +2.00000000E+060 -1.37000000E+001 +1.14890000E+005 / PLOG / +1.00000000E+000 +5.80000000E+075 -1.72000000E+001 +1.34000000E+005 / PLOG / +1.00000000E+000 +6.70000000E+054 -1.18000000E+001 +1.13840000E+005 / PLOG / +1.00000000E+001 +8.12000000E+071 -1.58000000E+001 +1.36000000E+005 / PLOG / +1.00000000E+001 +1.06000000E+047 -9.27000000E+000 +1.11510000E+005 / PLOG / +1.00000000E+002 +2.15000000E+064 -1.34000000E+001 +1.35000000E+005 / PLOG / +1.00000000E+002 +7.29000000E+038 -6.70000000E+000 +1.08740000E+005 / !XC6D13+H<=>XC6D1-3 +4.0000000E+013 +0.0000000E+000 +1.3000000E+003 !\Author: SN !XC6D1-4=XC6D13+H +4.0000000E+013 +0.0000000E+000 +1.3000000E+003 !\Author: SN XC6D1-3=XC6D13+H 4.52E+17 -0.980 50560 !\Author: SN!WAGNON1@LLNL.GOV! LI JPCA 121 (2017) 7433-7445 C4H71-3=C4H6+H PLOG / 1.00E-02 1.38E+68 -16.660 70610 / PLOG / 1.00E-02 4.87E+41 -9.360 54930 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.3%, 5.8% PLOG / 1.00E-01 2.04E+65 -15.470 71850 / PLOG / 1.00E-01 2.09E+35 -7.160 53670 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 3.6%, 9.4% PLOG / 1.00E+00 1.25E+62 -14.200 73200 / PLOG / 1.00E+00 7.81E+29 -5.280 52600 / ! FIT BTW. 298 AND 1800 K WITH MAE OF 4.9%, 13.8% PLOG / 1.00E+01 1.06E+60 -13.270 75740 / PLOG / 1.00E+01 5.46E+24 -3.520 51550 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 5.2%, 19.3% PLOG / 1.00E+02 1.33E+52 -10.750 74350 / PLOG / 1.00E+02 1.59E+19 -1.670 50220 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 5.9%, 16.0% XC6D1-4=XC6D13+H 1.54E+13 -0.050 35640 !\Author: SN!WAGNON1@LLNL.GOV! !C4H71-4=C4H6+H LI JPCA 121 (2017) 7433-7445 PLOG / 1.00E-02 6.57E+61 -15.340 53510 / PLOG / 1.00E-02 2.48E+31 -6.490 38630 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.9%, 2.1% PLOG / 1.00E-01 2.61E+55 -13.050 53200 / PLOG / 1.00E-01 1.57E+29 -5.700 38290 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.4%, 3.7% PLOG / 1.00E+00 1.85E+50 -11.210 53290 / PLOG / 1.00E+00 1.20E+24 -3.930 37290 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.7%, 6.1% PLOG / 1.00E+01 5.76E+44 -9.320 53140 / PLOG / 1.00E+01 2.75E+19 -2.340 36360 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 3.8%, 9.6% PLOG / 1.00E+02 1.91E+29 -4.640 45960 / PLOG / 1.00E+02 6.41E+20 -2.840 36540 / ! FIT BTW. 298 AND 1900 K WITH MAE OF 5.3%, 12.9% XC6D13+H<=>XC6D13-1AR+H2 +7.20000E+005 +2.4550000E+000 +4.3612000E+003 !\Author: SN!\REF: !\COMMENT: XC6D13+CH3<=>XC6D13-1AR+CH4 +11E1 +3.27000000E+000 +6.00000E+003 !\AUTHOR: SN !\REF: PRIMARY ALLYLIC RATE !RULE C3H5-T+C3H6=XC6D1-4 1.000E+11 0.000 7800.0 !AUTHOR:SN !REF:SAME AS B13DE2M+CH3=XC6D1-4 B13DE2M-3+CH3=XC6D13 2.00E+13 0.000 0 ! ESTIMATE !\Author: SN B13DE2M-3=BUTA123TRIENE+CH3 2.5E10 1.22866 57000 !isobutene analogy ! !\Author: SN XC6D2+H<=>BC5H10+CH3 +1.00000000E+000 +1.00000000E+000 +1.00000000E+000 ! Mean Error = 0.00 Max Error = 0.00 Tmin= 0.00 TMax= 0.00 !\Author: SN PLOG / +1.00000E-002 +3E+019 -1.71979462E+000 +7.30358052E+003 / ! Mean Error = 4.45 Max Error = 9.82 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E-001 +1.25E+027 -3.85920702E+000 +1.30947947E+004 / ! Mean Error = 3.92 Max Error = 9.77 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+000 +4.16E+031 -5.03135957E+000 +1.83405586E+004 / ! Mean Error = 2.20 Max Error = 3.85 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+001 +4.3E+026 -3.39703976E+000 +1.94913021E+004 / ! Mean Error = 6.61 Max Error = 16.63 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E+002 +1E+011 +1.30355330E+000 +1.50855325E+004 / ! Mean Error = 10.92 Max Error = 21.01 Tmin= 500.00 TMax= 1500.00 B13DE2MJ=C5H6+H 4E11 0 21000 !TEST !\Author: SN B12DE3M+H=BC5H9-C 6.44E+102 -27.510 51768 !\AUTHOR: SN C3H4-A+H=C3H5-T !\REF: MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE PLOG/1.00E-03 6.44E+102 -27.51 51768 /!!! PLOG/1.00E-03 1.10E+54 -14.29 10809 /!!! PLOG/3.90E-02 1.55E+53 -13.1 14472 /!!! PLOG/3.90E-02 9.88E+44 -11.21 8212 /!!! PLOG/1.00E+00 1.90E+53 -12.59 16726 /!!! PLOG/1.00E+00 2.82E+40 -9.42 7850 /!!! PLOG/1.00E+01 7.96E+51 -11.82 18286 /!!! PLOG/1.00E+01 2.60E+35 -7.57 7147 /!!! PLOG/1.00E+02 4.22E+52 -11.64 22262 /!!! PLOG/1.00E+02 9.88E+29 -5.53 6581 /!!! XC6D13+H=C3H5-T+C3H6 4.09E+00 4.320 14000 !\Author: SN PLOG/1.00E-03 18E+21 -2.339 10878/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 3%, MAX = 14% @2006K PLOG/1.00E-03 2.2E+40 -7.801 21077/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 9%, MEAN = 9%, MAX = 48% @2006K PLOG/1.00E-02 12.6E+23 -2.862 12347/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 18% @2006K PLOG/1.00E-02 6.4E+46 -9.595 26612/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 9%, MEAN = 9%, MAX = 52% @2006K PLOG/1.00E-01 2E+30 -4.627 17466/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 25% @2006K PLOG/1.00E-01 5.2E+53 -11.426 34105/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 7%, MAX = 45% @2006K PLOG/1.00E+00 13.2E+36 -6.431 23659/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 4%, MAX = 24% @2006K PLOG/1.00E+00 15E+57 -12.501 41634/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 23% @2006K PLOG/1.00E+01 8.7E+39 -7.118 28443/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 15% @550K PLOG/1.00E+01 9.2E+57 -12.233 47657/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 8%, MEAN = 9%, MAX = 45% @550K PLOG/1.00E+02 3E+35 -5.722 29659/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 11%, MEAN = 11%, MAX = 48% @550K PLOG/1.00E+02 8.4E+51 -10.341 51230/ !!PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 23%, MEAN = 27%, MAX = 146% @550K !! B13DE2M+H=B12DE3M+H 2.29E+02 3.910 18680 !C4H6+H=C4H612+H !\Author: SN PLOG / 1.00E-02 8.10E+33 -6.160 23850 / PLOG / 1.00E-02 2.65E+14 0.120 17020 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.3% PLOG / 1.00E-01 1.95E+35 -6.200 27190 / PLOG / 1.00E-01 6.37E+13 0.330 17980 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.6%, 1.5% PLOG / 1.00E+00 3.23E+34 -5.680 30130 / PLOG / 1.00E+00 6.98E+09 1.480 17760 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.4%, 0.9% PLOG / 1.00E+01 4.10E+13 0.542 20894 / !REFIT, 300-2000K; REFIT ABS ERROR: MEDIAN = 10%, MEAN = 22%, MAX = 179% @420K !K_TOT IS NEG, 275-377K!PLOG / 1.00E+01 -3.41E+17 -3.730 7474 / !K_TOT IS NEG, 275-377K!PLOG / 1.00E+01 3.86E+06 2.550 16520 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 23080.4%, 208680.0% PLOG / 1.00E+02 7.87E+21 -1.670 30680 / PLOG / 1.00E+02 4.56E+12 -0.010 19300 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 8.7%, 21.5% B12DE3M=B13DE2M 3.00E+13 0.000 65000 !\Author: SN !\AUTHOR:KUKKADAPU1@LLNL.GOV, LOCKHART J.PHYS.CHEM.A 20 (2017) 3827-3850 ! PLOG/ 3.95E-02 3.24E+78 -18.90 1.03E+05 /!!! PLOG/ 7.89E-02 1.74E+77 -18.46 1.04E+05 /!!! PLOG/ 1.58E-01 7.08E+74 -17.71 1.03E+05 /!!! PLOG/ 3.16E-01 1.86E+72 -16.91 1.02E+05 /!!! C2H2+H2CC=BUTA123TRIENE 2.27E+20 -2.28 20370.0 !\Author: SN PLOG/9.869E-04 5.80E+49 -11.69 23950.0/ PLOG/9.869E-04 7.22E+187 -55.43 69940.0/ ! fit btw. 600 and 2500 K with MAE of 2.2%, 7.5% PLOG/9.869E-03 1.51E+52 -12.03 29790.0/ PLOG/9.869E-03 8.71E+82 -22.44 33430.0/ ! fit btw. 600 and 2500 K with MAE of 1.3%, 4.1% PLOG/9.869E-02 1.05E+43 -9.83 20210.0/ PLOG/9.869E-02 5.74E+53 -12.15 35830.0/ ! fit btw. 600 and 2500 K with MAE of 1.0%, 1.9% PLOG/9.869E-01 2.22E+50 -10.96 36720.0/ PLOG/9.869E-01 1.10E+41 -9.11 20750.0/ ! fit btw. 600 and 2500 K with MAE of 1.8%, 3.1% PLOG/9.869E+00 2.15E+46 -9.63 37430.0/ PLOG/9.869E+00 6.63E+37 -8.01 21750.0/ ! fit btw. 600 and 2500 K with MAE of 2.4%, 5.8% PLOG/9.869E+01 1.47E+40 -7.69 37990.0/ PLOG/9.869E+01 5.37E+30 -5.91 20700.0/ ! fit btw. 600 and 2500 K with MAE of 3.4%, 9.7% C2H2+H2CC=MCP 1.66E+26 -4.20 12020.0 PLOG/9.869E-04 8.89E+55 -12.76 56640.0/ PLOG/9.869E-04 6.50E+29 -6.45 12170.0/ ! fit btw. 600 and 2100 K with MAE of 1.0%, 2.5% PLOG/9.869E-03 2.95E+58 -13.08 65610.0/ PLOG/9.869E-03 2.22E+22 -4.02 9796.0/ ! fit btw. 600 and 2300 K with MAE of 1.3%, 3.2% PLOG/9.869E-02 4.59E+35 -6.79 42620.0/ PLOG/9.869E-02 2.57E+12 -1.12 1857.0/ ! fit btw. 600 and 2500 K with MAE of 0.5%, 1.1% PLOG/9.869E-01 1.34E+42 -8.31 50710.0/ PLOG/9.869E-01 1.69E+33 -6.98 11060.0/ ! fit btw. 600 and 2500 K with MAE of 0.8%, 2.0% PLOG/9.869E+00 1.73E+176 -42.89 237200.0/ PLOG/9.869E+00 1.58E+32 -6.23 13020.0/ ! fit btw. 600 and 2500 K with MAE of 3.0%, 8.0% PLOG/9.869E+01 3.71E+33 -6.21 18270.0/ PLOG/9.869E+01 5.91E+74 -19.73 26960.0/ ! fit btw. 600 and 2500 K with MAE of 1.7%, 5.1% ! MCP=C4H4 3.30E+24 -3.21 49720.0 PLOG/9.869E-04 4.39E+59 -13.52 89830.0/ PLOG/9.869E-04 1.53E+51 -12.17 55540.0/ ! fit btw. 600 and 2100 K with MAE of 0.8%, 2.1% PLOG/9.869E-03 1.08E+65 -14.55 102000.0/ PLOG/9.869E-03 7.02E+48 -11.14 56230.0/ ! fit btw. 600 and 2300 K with MAE of 1.3%, 3.4% PLOG/9.869E-02 6.75E+92 -21.42 145500.0/ PLOG/9.869E-02 1.88E+44 -9.49 56000.0/ ! fit btw. 600 and 2500 K with MAE of 2.1%, 5.7% PLOG/9.869E-01 3.57E+183 -44.43 285500.0/ PLOG/9.869E-01 8.81E+37 -7.39 54640.0/ ! fit btw. 600 and 2500 K with MAE of 3.7%, 10.7% PLOG/9.869E+00 1.05E+37 -6.85 57240.0/ PLOG/9.869E+00 2.89E+113 -31.33 79760.0/ ! fit btw. 600 and 2500 K with MAE of 2.0%, 5.5% PLOG/9.869E+01 5.81E+47 -9.59 71720.0/ PLOG/9.869E+01 4.45E+23 -3.10 47920.0/ ! fit btw. 600 and 2500 K with MAE of 0.6%, 1.6% MCP=BUTA123TRIENE 3.58E+33 -5.66 68510.0 PLOG/9.869E-04 2.37E+82 -19.77 128100.0/ PLOG/9.869E-04 3.92E+41 -9.35 69820.0/ ! fit btw. 600 and 2100 K with MAE of 1.2%, 3.3% PLOG/9.869E-03 9.40E+27 -4.84 78110.0/ PLOG/9.869E-03 2.30E+27 -5.01 62120.0/ ! fit btw. 600 and 2300 K with MAE of 1.9%, 3.9% PLOG/9.869E-02 1.56E+46 -9.49 92970.0/ PLOG/9.869E-02 1.75E+40 -8.67 65830.0/ ! fit btw. 600 and 2500 K with MAE of 0.8%, 1.5% PLOG/9.869E-01 8.11E+106 -25.06 175100.0/ PLOG/9.869E-01 2.72E+43 -9.15 69330.0/ ! fit btw. 600 and 2500 K with MAE of 1.9%, 4.6% PLOG/9.869E+00 1.90E+42 -8.39 72040.0/ PLOG/9.869E+00 2.10E+183 -53.24 117700.0/ ! fit btw. 600 and 2500 K with MAE of 3.5%, 10.0% PLOG/9.869E+01 1.55E+58 -12.46 90580.0/ PLOG/9.869E+01 7.94E+29 -4.79 64880.0/ ! fit btw. 600 and 2500 K with MAE of 0.8%, 2.0% ! BUTA123TRIENE=C4H4 1.32E+27 -3.59 88570.0 PLOG/9.869E-04 2.42E+64 -15.26 96560.0/ PLOG/9.869E-04 1.55E+198 -57.65 140200.0/ ! fit btw. 600 and 2500 K with MAE of 3.8%, 12.1% PLOG/9.869E-03 3.51E+66 -15.52 101800.0/ PLOG/9.869E-03 2.21E+96 -25.69 103800.0/ ! fit btw. 600 and 2500 K with MAE of 2.6%, 7.9% PLOG/9.869E-02 4.56E+73 -17.15 112700.0/ PLOG/9.869E-02 6.21E+46 -10.03 87180.0/ ! fit btw. 600 and 2500 K with MAE of 1.4%, 3.4% PLOG/9.869E-01 4.12E+54 -12.34 92140.0/ PLOG/9.869E-01 3.31E+64 -14.32 109300.0/ ! fit btw. 600 and 2500 K with MAE of 2.6%, 4.8% PLOG/9.869E+00 9.36E+47 -10.29 91660.0/ PLOG/9.869E+00 2.88E+58 -12.40 109400.0/ ! fit btw. 600 and 2500 K with MAE of 3.5%, 9.0% PLOG/9.869E+01 1.09E+49 -9.57 108000.0/ PLOG/9.869E+01 7.31E+39 -7.95 89810.0/ ! fit btw. 600 and 2500 K with MAE of 4.5%, 13.3% IC5D1T3+H=B13DE2M-3 4.90E+51 -11.920 17700 !\Author: SN!WAGNON1@LLNL.GOV! WANG JPCA 98 (1994) 11465-11489 C4H4 PLOG / 1.32E-02 6.10E+53 -13.190 14200 / PLOG / 2.63E-02 8.60E+52 -12.850 14300 / PLOG / 1.20E-01 2.10E+52 -12.440 15500 / PLOG / 1.00E+00 4.90E+51 -11.920 17700 / PLOG / 1.00E+01 1.50E+48 -10.580 18800 / IC5D1T3-4J+H2<=>H+IC5D1T3 +4.10000000E+005 +2.39000000E+000 +8.64000000E+002 !\Author: SN ! ACETYLENE!\Ref: L.B. HARDING ET AL. J. CHEM. PHYS. 76, 10(1982) 5172 !\Comment: WARNING C3H5-T+C2H=IC5D1T3 1E13 0 0 !ESTIMATE !AUTHOR:SN C3H5-T+C2H2<=>IC5D1T3+H +7.2000000E+013 -4.8000000E-001 +6.1000000E+003 !\AUTHOR: SN !\REF: WARNING PRIMARY !SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: PLOG / +1.3200000E-002 +7.2000000E+013 -4.8000000E-001 +6.1000000E+003 / PLOG / +2.6300000E-002 +5.0000000E+014 -7.1000000E-001 +6.7000000E+003 / PLOG / +1.2000000E-001 +4.6000000E+016 -1.2500000E+000 +8.4000000E+003 / PLOG / +1.0000000E+000 +2.0000000E+018 -1.6800000E+000 +1.0600000E+004 / PLOG / +1.0000000E+001 +4.9000000E+016 -1.1300000E+000 +1.1800000E+004 / IC5D1T3-1J+C2H2=>C6H5CH2 +1.0000000E+012 +0.0000000E+000 +6.8834000E+003 !\AUTHOR:SN !\REF:C3H5-A+C2H2 !\COMMENT: PLOG / 1.00E-03 2.26E+18 -3.825 21675 / PLOG / 1.00E-02 1.67E+19 -3.817 21302 / PLOG / 1.00E-01 5.86E+24 -5.082 24663 / PLOG / 1.00E+00 5.94E+30 -6.430 29602 / PLOG / 1.00E+01 1.92E+33 -6.747 34091 / PLOG / 1.00E+02 2.02E+29 -5.207 36576 / IC5D1T3-1V<=>CH3+C4H2 1.00E+00 0.000 0 !AUTHOR:SN !REF: IC4H7-I1(+M)=>CH3+C3H4-P(+M) PLOG / 1.00E-03 3.14E+47 -11.831 37444 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 19%, MEAN = 25%, MAX = 224% @2006K PLOG / 1.00E-02 3.15E+51 -12.664 39966 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 20%, MEAN = 26%, MAX = 239% @2006K PLOG / 1.00E-01 1.57E+55 -13.367 43283 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 19%, MEAN = 25%, MAX = 227% @2006K PLOG / 1.00E+00 5.73E+56 -13.424 46207 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 17%, MEAN = 21%, MAX = 181% @2006K PLOG / 1.00E+01 4.57E+54 -12.413 47696 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 13%, MEAN = 15%, MAX = 118% @2006K PLOG / 1.00E+02 4.85E+47 -10.001 46862 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 7%, MEAN = 8%, MAX = 56% @2006K ! 12-23-13;KW ;COLLIDER: N2;AVGABSERR: 5.9% ;MAXABSERR: 14.1% IC5D1T3-4J+C2H2=>C6H5CH2 4.80E+13 0.000 0 !AUTHOR: SN !REF: C2H2+C2H=C4H2+H IC5D1T3+H<=>IC5D1T3-1V+H2 +5.10100000E+002 +3.23400000E+000 +1.23570000E+004 !\Author: SN !c3h6 +H =C3H5-S+H2 WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING DUP IC5D1T3+H<=>IC5D1T3-1V+H2 +3.96900000E+002 +3.25200000E+000 +1.20070000E+004 !\Author: SN !c3h6 +H =C3H5-S+H2 WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: WARNING DUP IC5D1T3+CH3<=>IC5D1T3-1V+CH4 7.19E+02 2.938 13913 !\Author: SN !\Ref:KUN WANG, CBS-QB3 03.2014 ! C3H6+CH3<=>C3H5-S+CH4 !\Comment: WARNING IC5D1T3+CH3<=>IC5D1T3-1J+CH4 5.52E+01 3.27 7.15E+03 !\AUTHOR:SN !C3H6+CH3<=>C3H5-A+CH4 IC5D1T3+H<=>IC5D1T3-1J+H2 +3.64400000E+005 +2.45500000E+000 +4.36120000E+003 !\Author:SN !C3H6+H<=>C3H5-A+H2 WARNING !\Ref: J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727 !\Comment: REFIT TO REMOVE NEGATIVE A-FACTOR C2H+C3H4-A=IC5D1T3-1J +9.4500000E+002 +2.6700000E+000 +6.8500000E+003 !\AUTHOR:SN ! C2H3+C3H4-A<=>B13DE2MJ !\REF: J. P. ORME, H. J. CURRAN,* AND J. M. SIMMIE J. PHYS. CHEM. A 2006, 110, 114-131. INTERNAL ADDITION TWO LARGE SPECIES XC6D2+H =C3H6+IC3H7 6.63E-20 9.91 13430.0 PLOG/1.000E-02 4.87E+10 0.63 9807.0/ ! fit btw. 298 and 2000 K with MAE of 3.6%, 9.0% PLOG/1.000E-01 1.20E+17 -1.16 14470.0/ ! fit btw. 298 and 2000 K with MAE of 6.5%, 12.7% PLOG/1.000E+00 3.68E+20 -2.06 18850.0/ ! fit btw. 298 and 2000 K with MAE of 14.9%, 81.4% PLOG/1.000E+01 8.22E+15 -0.53 20540.0/ ! fit btw. 298 and 2000 K with MAE of 48.9%, 209.3% PLOG/1.000E+02 9.13E+00 3.99 18260.0/ ! fit btw. 298 and 2000 K with MAE of 82.4%, 303.4% PLOG/1.000E+03 6.63E-20 9.91 13430.0/ ! fit btw. 298 and 2000 K with MAE of 86.6%, 333.7% !C3H6+IC3H7<=>XC6D2+H 2.03E-27 11.36 21480.0 ! PLOG/1.000E-02 0.75E+03 2.08 17860.0/ !PLOG/1.000E-01 1.85E+09 0.29 22530.0/ !PLOG/1.000E+00 0.55E+13 -0.61 26910.0/ !PLOG/1.000E+01 1.25E+08 0.92 28600.0/ !PLOG/1.000E+02 1.4E-07 5.44 26320.0/ !PLOG/1.000E+03 1E-27 11.36 21480.0/ C3H4-A+C3H5-T=XC6D13-1AR 1.000E+11 0.000 7800.0 B12DE3M+H=B13DE2M-3+H2 +1.7000000E+005 +2.5000000E+000 +2.4900000E+003 !\AUTHOR: SN!\REF: C4H612+H<=>C4H5-I+H2 WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: B12DE3M+CH3=B13DE2M-3+CH4 +7.0000000E+013 +0.0000000E+000 +1.8500000E+004 !\AUTHOR: SN!\REF: C4H612+CH3<=>C4H5-I+CH4 WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL. !\COMMENT: IC5T1=B12DE3M +6.9000000E+013 +0.0000000E+000 +6.4569552E+004 !\AUTHOR: SN !\REF: C4H6-2<=>C4H612PEUKERT ET AL.ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL 223 427-446 2009 C4H6-2+CH3=BC5H9-C 1.78E+42 -10.400 13647 !\AUTHOR:SN !\REF: CH3+C2H2=C3H5-S MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438 !\COMMENT: WARNING: UNSURE IF CORRECT REFERENCE BASED ON INFO. IN BASEMECH2907_C7.INP PLOG / 1.00E-03 1.78E+42 -10.400 13647 / PLOG / 3.90E-02 4.32E+37 -8.79 13594 / PLOG / 1.00E+00 1.19E+44 -10.190 18728 / PLOG / 1.00E+00 8.49E+35 -8.430 12356 / PLOG / 1.00E+01 6.02E+43 -9.740 20561 / PLOG / 1.00E+01 3.04E+32 -7.010 12357 / PLOG / 1.00E+02 1.42E+42 -8.910 22235 / PLOG / 1.00E+02 1.69E+27 -5.070 11690 / IC5T1+CH3=IC5T1-3+CH4 1.4E2 2.92 4300 !\AUTHOR: SN!\REF: ESTIMATE IC5T1+H=IC5T1-3+H2 2E4 2.2 2500 !\AUTHOR: SN!\REF: ESTIMATE IC5D1T3+H<=>IC5T1-3 +3.83058546E+009 +1.45617013E+000 +8.85169308E+002 ! IC4H8+H<=>TC4H9 Mean Error = 0.03 Max Error = 0.06 Tmin= 500.00 TMax= 1500.00 PLOG / +1.00000E-002 +5.73956633E+061 -1.53227045E+001 +1.70532182E+004 / ! Mean Error = 2.56 Max Error = 5.55 Tmin= 500.00 TMax= 1095.90 PLOG / +1.00000E-001 +1.35152506E+057 -1.35640258E+001 +1.71159581E+004 / ! Mean Error = 4.52 Max Error = 9.98 Tmin= 500.00 TMax= 1216.78 PLOG / +1.00000E+000 +1.18344142E+047 -1.02255249E+001 +1.46880129E+004 / ! Mean Error = 6.71 Max Error = 14.20 Tmin= 500.00 TMax= 1282.13 PLOG / +1.00000E+001 +1.17235992E+036 -6.69847535E+000 +1.13111983E+004 / ! Mean Error = 8.79 Max Error = 21.56 Tmin= 500.00 TMax= 1423.54 PLOG / +1.00000E+002 +4.46407033E+023 -2.83965302E+000 +6.67801904E+003 / ! Mean Error = 7.37 Max Error = 21.53 Tmin= 500.00 TMax= 1500.00 IC5T1+CH3=IC5T1-4+CH4 0.9 3.65 7154 !\AUTHOR: SN!\REF: ALKANE RATE RULE IC5T1+H=IC5T1-4+H2 1.56E+08 1.943 7898.325!\AUTHOR: SN !IC4H10+H<=>IC4H9+H2 !IC5T1-4=C2H+C3H6 1.33E+16 -0.77 30660.0 !\AUTHOR: SN!\REF:AC5H11<=>C3H6+C2H5 ! PLOG/1.000E-02 1.09E+45 -10.52 37190.0/ ! PLOG/1.000E-01 8.30E+36 -7.69 35670.0/ ! PLOG/1.000E+00 3.02E+28 -4.85 33750.0/ ! PLOG/1.000E+01 1.30E+23 -3.06 32490.0/ ! PLOG/1.000E+02 2.89E+19 -1.85 31590.0/ ! PLOG/1.000E+03 1.33E+16 -0.77 30660.0/ IC5T1-4=C2H+C3H6 4.56E+21 -2.48 6.59E+04 IC5T1-4=CH3+C4H4 3.61E+15 -0.57 32600.0 !\AUTHOR: SN!!AC5H11<=>C4H8-1+CH3 PLOG/1.000E-02 2.50E+47 -11.38 39550.0/ PLOG/1.000E-01 1.22E+39 -8.43 38160.0/ PLOG/1.000E+00 5.55E+29 -5.26 36100.0/ PLOG/1.000E+01 3.20E+23 -3.17 34660.0/ PLOG/1.000E+02 1.97E+19 -1.78 33640.0/ PLOG/1.000E+03 3.61E+15 -0.57 32600.0/ XC6D13=C3H4-P+C3H6 8.91251E+51 -10.91 108700 !\AUTHOR: SN !C4H6<=>C2H2+C2H4JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER PLOG / 0.0394737 1.41254E+64 -14.55 114500 / PLOG / 0.0789474 3.71535E+60 -13.47 113000 / PLOG / 0.157895 3.01995E+56 -12.24 111100 / PLOG / 0.315789 8.91251E+51 -10.91 108700 / XC6D13+H=B13DE2M+CH3 6.29E+37 -6.611 25275 !! KUKKADAPU1@LLNL.GOV, FROM KUN WANG'S MECH PLOG / 1.00E-03 5E+15 -0.514 4054 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 0%, MEAN = 0%, MAX = 1% @2006K PLOG / 1.00E-02 7.1E+15 -0.569 4064 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 7% @550K PLOG / 1.00E-01 11.6E+21 -2.327 8278 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 18% @2006K PLOG / 1.00E+00 3E+30 -4.675 14611 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 30% @2006K PLOG / 1.00E+01 10E+36 -6.442 20902 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 5%, MAX = 26% @2006K PLOG / 1.00E+02 12.6E+37 -6.611 25275 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 24% @550K XC6D13+H=IC3H7+C3H4-P 2.51E+59 -13.159 46457 !! PLOG/1.00E-03 2.45E+28 -4.831 19829 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 3%, MAX = 13% @2006K PLOG/1.00E-03 5.90E+27 -4.451 18323 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 1%, MAX = 5% @2006K PLOG/1.00E-02 2.76E+34 -6.521 24661 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 3%, MAX = 14% @2006K PLOG/1.00E-02 2.09E+24 -3.466 16311 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 1%, MAX = 3% @550K PLOG/1.00E-01 1.69E+40 -8.065 30567 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 12% @2006K PLOG/1.00E-01 2.49E+28 -4.628 18794 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 7% @2006K PLOG/1.00E+00 1.02E+46 -9.558 37936 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 10% @550K PLOG/1.00E+00 3.34E+37 -7.203 25176 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 25% @2006K PLOG/1.00E+01 1.67E+52 -11.151 47256 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 7%, MEAN = 7%, MAX = 27% @550K PLOG/1.00E+01 7.22E+48 -10.345 34672 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 7%, MAX = 38% @2006K PLOG/1.00E+02 4.53E+59 -13.096 59240 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 15%, MEAN = 16%, MAX = 73% @550K PLOG/1.00E+02 2.51E+59 -13.159 46457 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 6%, MAX = 26% @2006K !!!!!!!!!!!!!!!!!!! !\START_KINETICS_MODULE: \N2_SUBCHEMISTRY !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ! NH3 subset * ! ! ************************************************************************ ! !! NH2+H(+M)=NH3(+M) 1.6E14 0.000 0 !! LOW /3.6E22 -1.760 0/ ! !! TROE /0.5 1E-30 1E30 1E30/ ! !! ! Altinay, G. Macdonald, R.G. J Phys Chem A 119 7593-7610 2015 !! ! extrapolates fairly well to CEC94 values for reverse step ! NH3+H=NH2+H2 6.4E05 2.390 10171 ! ! Michael JV Sutherland JW Klemm RB JPC 90:497 1986 ! NH3+O=NH2+OH 9.4E06 1.940 6460 ! ! Sutherland JW Patterson PM Klemm RB JPC 94:2471 1990 ! !! NH3+OH=NH2+H2O 2.0E06 2.040 566 ! !! ! Salimian S, Hanson RK, Kruger CH. Int J Chem Kin 1984;16:725. ! NH3+HO2=NH2+H2O2 3.0E11 0.000 22000 ! ! JAM est ! NH+H2=NH2+H 2.1E13 0.000 15417 ! ! M.-K. Bahng and R.G. Macdonald ! Determination of the Rate Constants for the Radical-Radical Reactions NH2 + NH and NH2 + H2 at 293 K}", ! J. Chem. Phys. A 113 2415-2423 2009 ! NH2+O=HNO+H 6.6E14 -0.500 0 ! ! J.A. Miller M.D. Smooke R.M. Green R.J. Kee, ! Kinetic modeling of the oxidation of ammonia in flames ! Combust. Sci. Technol. 34, 149-176, 1983 !NH2+O=HNO+H 6.6E13 0.000 0 ! ! Inomata S Washida N JPCA 103:5023-5031 1999 ! Dransfeld P Hack W Kurzke H Temps F Wagner HGg PCI 20:655 1984 ! Adamson JD Farhat SK Morter CL Glass GP Curl RF Philips LF JPC 98:5665 1994 ! NH2+O=NH+OH 7.0E12 0.000 0 ! DUP NH2+O=NH+OH 8.6E-1 4.010 1673 ! DUP ! Inomata S Washida N JPCA 103:5023-5031 1999 ! Dransfeld P Hack W Kurzke H Temps F Wagner HGg PCI 20:655 1984 ! Adamson JD Farhat SK Morter CL Glass GP Curl RF Philips LF JPC 98:5665 1994 ! Duan X Page M JCP 102:6121-6127 1995 ! NH2+OH=NH+H2O 3.3E06 1.949 -217 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. ! !! NH2+HO2=NH3+O2 1.7E04 1.550 2027 ! !! ! Sumathi R, Peyerimhoff SD. Chem Phys Lett 1996;263:742-748 (1 atm). ! !! NH2+HO2=H2NO+OH 2.5E17 -1.280 1166 ! !NH2+HO2=H2NO+OH 5.0E13 0.000 0 ! ktot (high pressure limit) ! Sumathi R, Peyerimhoff SD. Chem Phys Lett 1996;263:742-748 (ktot for nh2+ho2). ! NH2+HO2=HNO+H2O 1.6E07 0.550 525 ! DUP NH2+HO2=HNO+H2O 5.7E15 -1.120 707 ! DUP ! Sumathi R, Peyerimhoff SD. Chem Phys Lett 1996;263:742-748. ! NH2+HO2=HON+H2O 2.1E07 0.640 811 ! ! Sumathi R, Peyerimhoff SD. Chem Phys Lett 1996;263:742-748. ! NH2+O2=H2NO+O 2.6E11 0.4872 29050 ! ! SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. ! NH2+O2=HNO+OH 2.9E-2 3.764 18185 ! ! SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. ! NH2+NH2=NH3+NH 5.6E00 3.530 552 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH2+NH=NH3+N 9.6E03 2.460 107 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH2+N =N2+H+H 7.0E13 0.000 0 ! ! Whyte AR Phillips LF CPL 102:451 1983 ! NH2+HNO=NH3+NO 5.9E02 2.950 -3469 ! ! S. Xu, M.C. Lin, Int J Chem Kinet 41: 667677, 2009 ! !! NH2+NO=N2+H2O 2.6E19 -2.369 870 ! ! S. Song R.K. Hanson C.T. Bowman D.M. Golden Int J Chem Kinet 33 715-721, 2001 (kT) ! !! NH2+NO=NNH+OH 4.3E10 0.294 -866 ! ! S. Song R.K. Hanson C.T. Bowman D.M. Golden Int J Chem Kinet 33 715-721, 2001 (kT) ! NH2+HONO=NH3+NO2 7.1E01 3.020 -4940 ! ! Mebel AM, Diau EWG, Lin MC, Morokuma K. J Phys Chem 1996;100:7517-7525. ! NH2+NO2=H2NO+NO 8.6E11 0.110 -1186 ! ! P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, ! Modeling Nitrogen Chemistry in Combustion, ! Prog. Energy Combust. Sci., submitted (2017). ! NH2+NO2=N2O+H2O 2.2E11 0.110 -1186 ! ! P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, ! Modeling Nitrogen Chemistry in Combustion, ! Prog. Energy Combust. Sci., submitted (2017). ! NH+H=N+H2 3.0E13 0.000 0 ! ! Davidson DF Kohse-Hoinghaus K Chang AY Hanson RK IJCK 22:513 1990 (reverse) ! NH+O=NO+H 9.2E13 0.000 0 ! ! Baulch DL Cobos CJ Cox RA Frank P Hayman G Just Th Kerr JA Murrells T Pilling MJ Troe J Walker RW Warnatz J JPCRD 23:847-1033 1994 ! NH+OH=HNO+H 3.2E14 -0.376 -46 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH+OH=N+H2O 1.6E07 1.733 -576 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH+O2=HNO+O 2.4E13 0.000 13850 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! NH+O2=NO+OH 9.9E10 0.000 1530 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! NH+NH=NH2+N 5.7E-1 3.880 342 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH+N=N2+H 3.0E13 0.000 0 ! ! JAM est ! NH+NO=N2O+H 2.7E15 -0.780 20 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! N-review ! NH+NO=N2+OH 6.8E14 -0.780 20 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! N-review ! NH+HONO=NH2+NO2 1.0E13 0.000 0 ! ! JAM est ! NH+NO2=N2O+OH 4.1E12 0.000 0 ! ! Harrison JA Whyte AR Phillips LF CPL 129:346 1986 ! NH+NO2=HNO+NO 5.9E12 0.000 0 ! ! Harrison JA Whyte AR Phillips LF CPL 129:346 1986 ! N+OH=NO+H 3.8E13 0.000 0 ! ! Flower WL Hanson RK Kruger CH CST 15:115 1977 ! Howard MJ Smith IWM CPL 69:40 1980 ! !!ABS_ZH_NOX N+O2<=>NO+O 9.03E+09 1.00 6498.0 !\AUTHOR: YJZ !\REF:Baulch et al., J. Phys. Chem. Ref. Date, 1994, 23: 847-1033 !\COMMENT: !!N+O2=NO+O 6.4E09 1.000 6280 ! ! Baulch DL Drysdale DD Horne DG PCI 14:107-118 1973 ! !!ABS_ZH_NOX N+NO<=>N2+O 11.28E12 0.14 0.0 !\AUTHOR: YJZ !\REF:Abian, Alzueta and Glarborg, IJCK, 2015, 47(8): 518-532 !\COMMENT: 1.2A_9.4E12 !!N+NO=N2+O 9.4E12 0.140 0 ! ! M. Abian, M.U. Alzueta, P. Glarborg, Int. J. Chem. Kinet. 47 (2015) 518-532. ! ! NNH=N2+H 1.0E09 0.000 0 ! ! SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. ! NNH+H=N2+H2 1.0E14 0.000 0 ! ! JAM est ! NNH+O=N2O+H 1.9E14 -0.274 -22 ! ! SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. ! NNH+O=N2+OH 1.2E13 0.145 -217 ! ! SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. ! NNH+O=NH+NO 5.2E11 0.381 -409 ! ! SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. ! NNH+OH=N2+H2O 5.0E13 0.000 0 ! ! JAM est ! NNH+O2=N2+HO2 5.6E14 -0.385 -13 ! ! SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. ! NNH+NH =N2+NH2 5.0E13 0.000 0 ! ! JAM est ! NNH+NH2=N2+NH3 5.0E13 0.000 0 ! ! JAM est ! NNH+NO=N2+HNO 5.0E13 0.000 0 ! ! JAM est ! ! NH2OH(+M)=NH2+OH(+M) 1.4E20 -1.310 64080 ! LOW /5.4E37 -5.96 66783/ ! TROE /0.31 1E-30 1E30 1E30/ ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH2OH+H=HNOH+H2 4.8E08 1.50 6249 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! NH2OH+H=H2NO+H2 2.4E08 1.50 5067 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! NH2OH+O=HNOH+OH 3.3E08 1.50 3865 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! NH2OH+O=H2NO+OH 1.7E08 1.50 3010 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! NH2OH+OH=HNOH+H2O 1.5E04 2.61 -3537 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH2OH+OH=H2NO+H2O 1.5E05 2.28 -1296 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH2OH+NH2=HNOH+NH3 1.1E-1 4.00 -97 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH2OH+NH2=H2NO+NH3 9.5E00 3.42 -1013 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH2OH+NH=HNOH+NH2 2.9E-3 4.40 1564 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH2OH+NH=H2NO+NH2 1.5E-3 4.60 2424 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH2OH+HO2=HNOH+H2O2 2.9E04 2.69 9557 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! NH2OH+HO2=H2NO+H2O2 1.4E04 2.69 6418 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! ! H2NO+M=HNO+H+M 2.8E24 -2.830 64915 ! H2O/10/ ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2NO+M=HNOH+M 1.1E29 -4.000 44000 ! H2O/10/ ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2NO+H=HNO+H2 3.0E07 2.000 2000 ! ! JAM est ! H2NO+H=NH2+OH 5.0E13 0.000 0 ! ! JAM est ! H2NO+O=HNO+OH 3.0E07 2.000 2000 ! ! JAM est ! H2NO+OH=HNO+H2O 1.0E14 0.000 0 ! ! Sun F DeSain JD Scott G Hung PY Thompson RI Glass GP Curl RF JPCA 105:6121-6128 2001 ! H2NO+HO2=HNO+H2O2 2.9E04 2.690 -1600 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! !! H2NO+O2=HNO+HO2 2.3E02 2.994 16500 ! ! see feature article !H2NO+O2=HNO+HO2 2.3E02 2.994 18900 ! ! Y. Song, H. Hashemi, J.M. Christensen, C. Zou, P. Marshall, P. Glarborg, Fuel 181 (2016) 358-365. ! H2NO+NH2=HNO+NH3 3.0E12 0.000 1000 ! ! JAM est ! H2NO+NO=HNO+HNO 2.0E04 2.000 13000 ! ! JAM est ! H2NO+NO2=HONO+HNO 4.4E04 2.640 4040 ! #N# ! est as HNO+NO2 ! ! HNOH+M=HNO+H+M 2.0E24 -2.840 58934 ! H2O/10/ ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HNOH+H=NH2+OH 4.0E13 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HNOH+H=HNO+H2 4.8E08 1.500 378 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HNOH+O=HNO+OH 7.0E13 0.000 0 ! DUP HNOH+O=HNO+OH 3.3E08 1.500 -358 ! DUP ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HNOH+OH=HNO+H2O 2.4E06 2.000 -1192 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HNOH+HO2=HNO+H2O2 2.9E04 2.690 -1600 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HNOH+HO2=NH2OH+O2 2.9E04 2.690 -1600 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HNOH+O2=HNO+HO2 3.0E12 0.000 25000 ! ! JAM est ! HNOH+NH2=NH3+HNO 1.8E06 1.940 -1152 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HNOH+NO2=HONO+HNO 6.0E11 0.000 2000 ! ! JAM est ! ! !! NO+H(+M)=HNO(+M) 1.5E15 -0.410 0 ! !! LOW /2.4E14 0.206 -1550/ ! !! TROE /0.82 1E-30 1E30 1E30/ ! !! N2/1.6/ ! !! ! Tsang W JPCRD 20:221 1991 !! ! Riley PS Cosic B Fontijn A IJCK 35:374 2003 ! HNO+H=NO+H2 6.6E10 0.940 495 ! #170205 ! MT Nguyen S Zhang J Peeters TN TRuong MT Nguyen Chem Phys Lett 2004 388 94-99 ! HNO+O=NO+OH 2.3E13 0.000 0 ! ! Inomata S Washida N JPCA 103:5023-5031 1999 ! !! HNO+OH=NO+H2O 1.2E09 1.189 334 ! #170205 ! MT Nguyen S Zhang J Peeters TN TRuong MT Nguyen Chem Phys Lett 2004 388 94-99 ! HNO+HO2=HNO2+OH 2.0E03 2.360 8980 ! #170205 ! SH Mousavipour SS Asemani J phys Chem A 2015 119 5553-5565 ! !! HNO+O2=HO2+NO 2.0E13 0.000 16000 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HNO+HNO=N2O+H2O 9.0E08 0.000 3100 ! ! NBS91 Tsang W JPCRD 20:221 1991 ! !! HNO+NO2=HONO+NO 4.4E04 2.640 4040 ! ! Mebel AM Lin MC Morokuma K IJCK 30:729-736 1998 ! ! !NO+HO2=NO2+OH 2.1E12 0.000 -497 ! NO+HO2=NO2+OH 2.1E12 0.000 -497 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! ! !!aBS_ZH_noX NO+O(+M)<=>NO2(+M) 1.3E+15 -0.75 0.0 !\AUTHOR: YJZ !\REF:Tsang and Herron, JPCRD, 1991,20(4): 609-663 !\OMMENT: LOW /9.44E+24 -2.87 1551.0/ !COMMENT: 2.0A_4.72E24 LPL has big effect on CO TROE /0.962 10.0 7962.0 / AR /0.6/ NO2 /6.2/ NO /1.8/ O2 /0.8/ N2O /4.4/ CO2/6.0/ H2O /10.0/ !!!NO+O(+M)=NO2(+M) 1.3E15 -0.750 0 ! !!! LOW /4.72E24 -2.87 1550/ ! N2 !!!! LOW /7.56E19 -1.41 0/ ! AR !!! TROE /0.750 1E03 1E05 1E30/ ! !!!! Tsang W JPCRD 20:221 1991 !!!! Allen MT Yetter RA Dryer FL CF 109:449 1997 !!!! Yarwood G Sutherland JW Wickramaaratchi MA Klemm RB JPC 95:8771 1991 (AR) ! !!!NO2+H=NO+OH 1.3E14 0.000 362 ! ! Ko T Fontijn A JPC 95:3984-3987 1991 ! !!ABS_ZH_NOX NO2+O<=>NO+O2 5.86E+12 0.00 -238 !\AUTHOR: YJZ !\REF:Tsang and Herron, JPCRD, 1991,20(4): 609-663!\COMMENT: big effect on CO 1.5A_3.91E12 !!!NO2+O=NO+O2 1.1E14 -0.520 0 ! !!!! Bemand PP Clyne MAA Watson RT JCSFT2 70:564-576 1974 !!!! !!!!!NO2+HO2=HONO+O2 3.6E13 0.000 8000 ! !!GLAUDE_HORI 2005_ENERGY AND FUELS NOX_LARGE ALKANES MODEL NO2+HO2=HONO+O2 1.9E00 3.320 3044 ! ! CL Rasmussen J Hansen P Marshall P Glarborg IJCK 40, 454-480 (2008) ! NO2+HO2=HNO2+O2 1.9E01 3.260 4983 ! ! CL Rasmussen J Hansen P Marshall P Glarborg IJCK 40, 454-480 (2008) ! NO2+NO2=NO+NO+O2 4.5E12 0.000 27599 ! ! Park J Giles ND Moore J Lin MC JPCA 102:10099 1998 ! NO2+NO2=NO3+NO 9.6E09 0.730 20900 ! ! Tsang W JPCRD 20:221 1991 ! ! !! NO+OH(+M)=HONO(+M) 1.1E14 -0.300 0 ! !! LOW /3.392E23 -2.5 0/ ! He !! TROE /0.75 1E-30 1E30 1E30/ !! ! Fulle D Hamann HF Hippler H Troe J JCP 108:5391 1998 ! !! NO2+H2=HONO+H 1.8E01 3.510 26300 ! !! DUP !! NO2+H2=HONO+H 2.4E01 3.620 35800 ! !! DUP !! ! J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 !! ! !! HONO+H=HNO+OH 5.6E10 0.860 5000 ! !! ! Hsu CC Lin MC Mebel AM Melius CF JPCA 101:60 1997 !! ! !! HONO+H=NO+H2O 8.1E06 1.890 3850 ! !! ! Hsu CC Lin MC Mebel AM Melius CF JPCA 101:60 1997 !! ! HONO+O=NO2+OH 1.2E13 0.000 5960 ! ! NBS91 Tsang W JPCRD 20:221 1991 ! HONO+OH=NO2+H2O 1.7E12 0.000 -520 ! ! Burkholder JB Mellouki A Talukdar R Ravishankara AR IJCK 24:711 1992 ! HONO+NO2=HONO2+NO 2.0E11 0.000 32700 ! ! Park J Giles ND Moore J Lin MC JPCA 102:10099 1998 ! HONO+HONO=NO+NO2+H2O 3.5E-01 3.640 12140 ! ! Mebel AM Lin MC Melius CF JPCA 102:1803 1998 ! ! !! HNO2(+M)=HONO(+M) 2.5E14 0.000 32300 ! !! LOW /3.1E18 0.0 31500/ ! !! TROE /1.149 1E-30 3125 1E30/ ! !! ! CL Rasmussen J Hansen P Marshall P Glarborg IJCK 40, 454-480 (2008) !! ! !! NO2+H2=HNO2+H 2.4E02 3.150 31100 ! ! J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 ! HNO2+O=NO2+OH 1.7E08 1.500 2000 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HNO2+OH=NO2+H2O 4.0E13 0.000 0 ! ! CL Rasmussen J Hansen P Marshall P Glarborg IJCK 40, 454-480 (2008) ! ! NO2+O(+M)=NO3(+M) 3.5E12 0.240 0 ! LOW /2.5E20 -1.50 0/ ! TROE /0.71 1E-30 1700 1E30/ ! ! Hahn J Luther K Troe J PCCP 2:5098 2000 ! NO3+H=NO2+OH 6.0E13 0.000 0 ! ! Becker E Rahman MM Schindler RN BBPC 96:776 1992 ! NO3+O=NO2+O2 1.0E13 0.000 0 ! ! Atkinson R Baulch DL Cox RA Hampson RF Kerr JA Troe J JPC Ref Data 1992, 21, 11251568. ! NO3+OH=NO2+HO2 1.4E13 0.000 0 ! ! Atkinson R Baulch DL Cox RA Hampson RF Kerr JA Troe J JPC Ref Data 1992, 21, 11251568. ! NO3+HO2=NO2+O2+OH 1.5E12 0.000 0 ! ! Becker E Rahman MM Schindler RN BBPC 96:776 1992 ! NO3+NO2=NO+NO2+O2 5.0E10 0.000 2940 ! ! DeMore WB Sander SP Golden DM Molina MJ Hampson RF Kurylo MJ Howard CJ Ravishankara AR JPL P 90-1:1 1990 ! ! !\SUBMECH: \HONO2_ISOMERS !\SUBMECH: \HONO2 !!ABS_ZH_NOX NO2+OH(+M)<=>HONO2(+M) 1.63E13 0.0 0.0 !\AUTHOR: YJZ !\REF:Troe, JPCA, 2012, 116(24): 6387-6393 !\COMMENT: LOW /3.13E25 -3.0 0.0/ TROE /0.41 1E-30 1E30 1E30/ !!NO2+OH(+M)=HONO2(+M) 3.0E13 0.000 0 ! !! LOW /2.938E25 -3.0 0/ ! !! TROE /0.4 1E-30 1E30 1E30/ ! Fc=0.4 !!! Troe J IJCK 33:878 2001 ! HONO2+H=H2+NO3 5.6E08 1.500 16400 ! ! Boughton JW Kristyan S Lin MC Chem. Phys 214:219 1997 ! HONO2+H=H2O+NO2 6.1E01 3.300 6285 ! ! Boughton JW Kristyan S Lin MC Chem. Phys 214:219 1997 ! HONO2+H=OH+HONO 3.8E05 2.300 6976 ! ! Boughton JW Kristyan S Lin MC Chem. Phys 214:219 1997 ! HONO2+OH=H2O+NO3 1.0E10 0.000 -1240 ! ! Lamb JJ Mozurkewich M Benson SW JPC 88:6441-6448 1984 ! ! !!ABS_ZH_NOX !\SUBMECH: \HNO3 NO+HO2+M<=>HNO3+M 1.5E+24 -3.5 2200.0 !\AUTHOR: YJZ !\REF:KONNOV, Combus. Flame, 2009, 156(11): 2093-2105 !\COMMENT: HNO3+H<=>NO3+H2 5.56E08 1.5 16400 !\AUTHOR: YJZ !\REF:Boughton et al., Chemical Physics, 1997, 214(2-3): 219-227 !\COMMENT: HNO3+H<=>NO2+H2O 6.08E01 3.3 6285 !\AUTHOR: YJZ !\REF:Boughton et al., Chemical Physics, 1997, 214(2-3): 219-227 !\COMMENT: HNO3+H<=>HONO+OH 3.82E05 2.3 6976 !\AUTHOR: YJZ !\REF:Boughton et al., Chemical Physics, 1997, 214(2-3): 219-227 !\COMMENT: HNO3+OH<=>NO3+H2O 1.03E10 0.0 -1240 !\AUTHOR: YJZ !\REF:Xia and Lin, JCP, 2001, 114(10): 4522-4532 !\COMMENT: !!!!!! !!ABS_ZH_NOX !\SUBMECH: \HON !\MECHCOMMENTS: HON CHEMISTRY HAS HIGH-SENSITIVITY TO NO FORMATION !\MECHWARNINGS: !---------------------------------------------------------------------------------------------------------------------------------- HON+M<=>NO+H+M 5.1E19 -1.73 16045 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT: DB M=N2 AR/0.7/ H2O/7.0/ CO2/2.0/ HON+H<=>HNO+H 2.4E13 0.00 0.0 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT:*** DB HON+H<=>NH+OH 1.0E13 0.00 0 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT:*** DB 0.5_A_2.0E13 HON+O<=>NO+OH 7.0E13 0.00 0 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT:*** DB HON+OH<=>HONO+H 4.0E13 0.00 0 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT:*** DB HON+O2<=>NO2+OH 1.0E12 0.00 4968 !\AUTHOR: YJZ !\REF:Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 !\COMMENT:*** DB !---------------------------------------------------------------------------------------------------------------------------------- !\ENDSUBMECH: \HON !!ABS_ZH_NOX N2O(+M)<=>N2+O(+M) 1.69E+11 0.00 57653 !\AUTHOR: YJZ !\REF: Zuev and Starikovskii, Khim. Fiz, 1991, 10: 52-63 !\OMMENT: LOW /7.2E+14 0 57410/ !\AUTHOR: YJZ !\REF:Javoy et al., IJCK, 2009, 41(5): 357-375 !\OMMENT: O2/1.4/ N2/1.7/ H2O/12.0/ NO/3.0/ N2O/3.5/ !!!!!N2O(+M)=N2+O(+M) 9.9E10 0.000 57901 ! !!!!! LOW/ 6.0E14 0.000 57444/ !!!!! N2/1.7/ O2/1.4/ H2O/12/ ! !!!!!! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 !!!!!! Fc=1.167-1.25E-4T close to 1.0 over 300-2500 K range !!!!!! Johnsson JE Glarborg P Dam-Johansen K PCI 24:917 1992 (TBE) ! !!ABS_ZH_NOX N2O+H<=>N2+OH 6.4E07 1.835 13492 !\AUTHOR: YJZ !\REF:Klippenstein et al., CNF, 2011, 158: 774-789 !\COMMENT: N2O+H<=>OHV+N2 1.60E+14 0.00 50300 !\AUTHOR: YJZ !\REF:Hidaka J. PHY. CHEM.,1985, 89, 4903 !\COMMENT: N2O+O<=>N2+O2 3.69E+12 0.00 15936 !\AUTHOR: YJZ !\REF:Meagher J et al., JPCA, 2000, 104(25): 6013-6031 !\COMMENT: 0.8A_3.69E12 N2O+O<=>NO+NO 9.15E+13 0.00 27679 !\AUTHOR: YJZ !\REF:Meagher J et al., JPCA, 2000, 104(25): 6013-6031 !\COMMENT:1.2A_9.15E13 N2O+OH<=>HO2+N2 1.3E-2 4.72 36560 !\AUTHOR: YJZ !\REF:Mebel et al., IJCK, 1996, 28(9): 693-703 !\COMMENT: N2O+OH<=>HNO+NO 1.2E-4 4.33 25080 !\AUTHOR: YJZ !\REF:Mebel et al., IJCK, 1996, 28(9): 693-703 !\COMMENT: !!N2O+N<=>N2+NO 1.000E+13 0.00 19870.0 !\AUTHOR: Mathieu !\REF:unknow !\COMMENT: Public ) N2O+NO<=>NO2+N2 5.300E+05 2.23 46281.0 !\AUTHOR: YJZ !\REF:Mebel et al., IJCK, 1996, 28(9): 693-703 !\COMMENT: !!!N2O+CO<=>N2+CO2 2.7E11 0 20237 !\AUTHOR: YJZ !\REF:Mebel et al., IJCK, 1996, 28(9): 693-703 !\COMMENT: !!!N2O+H2<=>N2+H2O 2.1E14 0.0 32500 !\AUTHOR: YJZ !\REF: Kosarev et al., CNF, 2007, 151: 61-73 !\COMMENT: A_2.1E14 !!!!!!N2O+H=N2+OH 6.4E07 1.835 13492 ! !!!!!!! SJ Klippenstein LB Harding P Glarborg JA Miller CF 158 (2011) 774-789. !!!!!!! !!!!!!N2O+O=NO+NO 9.2E13 0.000 27679 ! !!!!!!! Meagher NE Anderson WR JPCA 104:6013-6031 2000 !!!!!!! !!!!!!N2O+O=N2+O2 9.2E13 0.000 27679 ! !!!!!!! P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, !!!!!!! Modeling Nitrogen Chemistry in Combustion, !!!!!!! Prog. Energy Combust. Sci., submitted (2017). !!!!!!! !!!!!!N2O+OH=N2+HO2 1.3E-2 4.720 36560 ! !!!!!!! Mebel AM Diau EWG Lin MC Morokuma K JPC 100:7517-7525 1996 !!!!!!! !!!!!!N2O+OH=HNO+NO 1.2E-4 4.330 25080 ! !!!!!!! Mebel AM Diau EWG Lin MC Morokuma K JPC 100:7517-7525 1996 !!!!!!! !!!!!!N2O+NO=NO2+N2 5.3E05 2.230 46280 ! !!!!!!! Mebel AM Diau EWG Lin MC Morokuma K JPC 100:7517-7525 1996 ! ! ! ************************************************************************ ! N2 amine subset * ! ************************************************************************ ! NH2+NH2=N2H2+H2 1.7E08 1.620 11783 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH2+NH2=H2NN+H2 7.2E04 1.880 8802 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! NH2+NH=N2H2+H 4.3E14 -0.272 -77 ! ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! HNOH+NH2=N2H3+OH 1.0E01 3.460 -467 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HNOH+NH2=H2NN+H2O 8.8E16 -1.080 1113 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! NH2+NH2(+M)=N2H4(+M) 5.6E14 -0.414 66 ! LOW /1.6E34 -5.49 1987/ ! TROE /0.31 1E-30 1E30 1E30/ ! Fc=0.31 ! SJ Klippenstein LB Harding B Ruscic R Sivaramakrishnan NK Srinivasan M-C Su JV Michael JPCA 113 (2009) 10241-10259. ! N2H4=H2NN+H2 1.4E14 0.000 74911 ! ! D.-Y. Hwang, A.M. Mebel, J. Phys. Chem. A 2003, 107, 2865-2874 ! N2H4+H=N2H3+H2 7.0E12 0.000 2500 ! ! Vaghjiani GL IJCK 27:777 1995 !N2H4+H=N2H3+H2 4.5E07 1.800 2613 ! ! D.-Y. Hwang, A.M. Mebel, J. Phys. Chem. A 2003, 107, 2865-2874 (factor 7 low at 300 K) ! N2H4+H=NH3+NH2 2.3E05 1.420 8202 ! ! D.-Y. Hwang, A.M. Mebel, J. Phys. Chem. A 2003, 107, 2865-2874 (factor 7 low at 300 K) ! N2H4+O=N2H3+OH 1.5E11 0.000 -1270 ! ! Vaghjiani GL JPC 104:5479-5489 1996 ! Vaghjiani GL JPCA 105:4682-4690 2001 ! N2H4+O=N2H2+H2O 2.9E11 0.000 -1270 ! ! Vaghjiani GL JPC 104:5479-5489 1996 ! Vaghjiani GL JPCA 105:4682-4690 2001 ! Non-OH products assumed ! N2H4+OH=N2H3+H2O 1.3E13 0.000 -318 ! ! Vaghjiani GL IJCK 33:354-362 2001 ! N2H4+NH2=N2H3+NH3 7.6E-1 4.000 4048 ! ! Q.S. Li, X.A.F. Zhang ! Direct dynamics study on the hydrogen abstraction reactions N2H4+R->N2H3+RH (R=NH2,CH3) ! J. Chem. Phys. 125 064304 2006 ! N2H4+NO=N2H3+HNO 6.0E01 3.160 30845 ! ! P. Raghunath and Y.H. Lin and M.C. Lin ! Ab initio chemical kinetics for the N2H4+NOx (x=13) reactions and related reverse processes ! Comp. Theor. Chem. 1046, 73-80, 2014 ! N2H4+NO2=N2H3+HONO 8.2E01 3.130 8860 ! ! P. Raghunath and Y.H. Lin and M.C. Lin ! Ab initio chemical kinetics for the N2H4+NOx (x=13) reactions and related reverse processes, ! Comp. Theor. Chem. 1046, 73-80, 2014 ! N2H4+NO2=N2H3+HNO2 2.4E-2 4.140 7946 ! ! P. Raghunath and Y.H. Lin and M.C. Lin ! Ab initio chemical kinetics for the N2H4+NOx (x=13) reactions and related reverse processes, ! Comp. Theor. Chem. 1046, 73-80, 2014 ! !! N2H2+H=N2H3 1.3E14 0.000 3871 ! !! ! Zheng, JJ Rocha, RJ Pelegrini, M Ferrao, LFA Carvalho, EFV Roberto-Neto, O Machado, FBC Truhlar, DG !! ! A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H+trans-N2H2 reactions !! ! J. Chem. Phys. 18 184310 2012 !! ! rough fit to 600-1500 K ! N2H3+H=N2H2+H2 2.4E08 1.500 -10 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! N2H3+O=N2H2+OH 1.7E08 1.500 -646 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! N2H3+O=NH2+HNO 3.0E13 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! N2H3+O=>NH2+NO+H 3.0E13 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! N2H3+OH=N2H2+H2O 1.2E06 2.000 -1192 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! N2H3+OH=H2NN+H2O 3.0E13 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! N2H3+OH=NH3+HNO 1.0E12 0.000 15000 ! ! JAM est ! N2H3+HO2=N2H2+H2O2 1.4E04 2.690 -1600 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! N2H3+HO2=N2H4+O2 9.2E05 1.940 2126 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! N2H3+NH2=N2H2+NH3 9.2E05 1.940 -1152 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! N2H3+NH2=H2NN+NH3 3.0E13 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! N2H3+NH=N2H2+NH2 2.0E13 0.000 0 ! ! JAM est ! ! !! N2H2+M=NNH+H+M 1.9E27 -3.050 66107 ! M=N2 !! H2O/7/ !! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! N2H2+H=NNH+H2 1.1E14 0.000 3128 ! ! Zheng, JJ Rocha, RJ Pelegrini, M Ferrao, LFA Carvalho, EFV Roberto-Neto, O Machado, FBC Truhlar, DG ! A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H+trans-N2H2 reactions ! J. Chem. Phys. 18 184310 2012 ! rough fit to 600-1500 K ! N2H2+O=NNH+OH 3.3E08 1.500 497 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! N2H2+O=NH2+NO 1.0E13 0.000 0 ! ! JAM est ! N2H2+OH=NNH+H2O 5.9E01 3.400 1360 ! ! Linder DP Duan X Page M JCP 104:6298 1996 ! N2H2+NH2=NNH+NH3 8.8E-2 4.050 1610 ! ! Linder DP Duan X Page M JCP 104:6298 1996 ! N2H2+NH=NNH+NH2 2.4E06 2.000 -1192 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! N2H2+NO=N2O+NH2 4.0E12 0.000 11922 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! ! H2NN=NNH+H 3.4E26 -4.830 46228 ! 1 ATM ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2NN=N2+H2 2.5E14 0.000 52785 ! ! D.-Y. Hwang, A.M. Mebel, J. Phys. Chem. A 2003, 107, 2865-2874 ! H2NN=N2H2 1.3E14 0.000 46931 ! ! D.-Y. Hwang, A.M. Mebel, J. Phys. Chem. A 2003, 107, 2865-2874 ! H2NN+H=NNH+H2 4.8E08 1.500 -894 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2NN+H=N2H2+H 7.0E13 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2NN+O=NNH+OH 3.3E08 1.500 -894 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2NN+O=NH2+NO 7.0E13 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2NN+OH=NNH+H2O 2.4E06 2.000 -1192 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2NN+OH=>NH2+NO+H 2.0E12 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2NN+HO2=>NH2+NO+OH 9.0E12 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2NN+HO2=NNH+H2O2 2.9E04 2.690 -1600 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2NN+O2=NH2+NO2 1.5E12 0.000 5961 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2NN+NH2=NNH+NH3 1.8E06 1.940 -1152 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! ! ! ************************************************************************ ! Cyanide subset * ! ************************************************************************ ! HCN+M = H+CN+M 3.4E35 -5.130 133000 ! N2/0/ O2/1.5/ H2O/10/ HCN+N2 = H+CN+N2 3.6E26 -2.600 124890 ! ! Tsang W JPCRD 20:221 1991 ! HCN+M = HNC+M 1.6E26 -3.230 54900 ! AR/0.7/ H2O/7/ CO2/2/ ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! P Glarborg P Marshall (mod Ea) ! CN+H2 = HCN+H 1.1E05 2.600 1908 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! HCN+O=NCO+H 1.4E04 2.640 4980 ! ! Miller JA Bowman CT PECS 15:287 1989 ! HCN+O=NH+CO 3.5E03 2.640 4980 ! ! Miller JA Bowman CT PECS 15:287 1989 ! HCN+O=CN+OH 4.2E10 0.400 20665 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HCN+OH=CN+H2O 3.9E06 1.830 10300 ! ! Wooldridge ST Hanson RK Bowman CT IJCK 27:1075-1087 1995 ! HCN+OH=HOCN+H 5.9E04 2.400 12500 ! ! Miller JA Bowman CT PECS 15:287 1989 ! HCN+OH=HNCO+H 2.0E-03 4.000 1000 ! ! Miller JA Bowman CT PECS 15:287 1989 ! HCN+OH=NH2+CO 7.8E-04 4.000 4000 ! ! Miller JA Bowman CT PECS 15:287 1989 ! HCN+O2 = CN+HO2 3.0E13 0.000 75100 ! ! P Dagaut P Glarborg MU Alzueta PECS 34 (2008) 1-46 est ! HCN+CN=NCCN+H 1.5E07 1.710 1530 ! ! Tsang W JPCRD 21:753-791 1992 ! ! HNC+H = HCN+H 7.8E13 0.000 3600 ! ! Sumathi R Nguyen MT JPCA 102:8013-8020 1998 ! HNC+O = NH+CO 4.6E12 0.000 2200 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HNC+OH = HNCO+H 3.6E12 0.000 -479 ! ! Bunkan et al. (2014) ! ! Glarborg and Marshall (2016) ! HNC+OH = CN+H2O 3.0E02 3.160 10600 ! ! Bunkan et al. (2014) ! ! Glarborg and Marshall (2016) ! CN+O=CO+N 1.9E12 0.460 723 ! ! Cobos CJ React Kinet Catal Lett 57:43-47 1996 ! CN+OH=NCO+H 1.0E15 -0.437 0 ! ! Wooldridge ST Hanson RK Bowman CT IJCK 1996;28:24558 ! Decker, B.K.; Macdonald, R.G. J. Phys. Chem. A 107 9137-9146 2003 ! CN+O2=NCO+O 5.8E12 0.000 -417 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! Rim KT Hershberger JF JPCA 103:3721-3725 1999 ! CN+O2=NO+CO 1.4E12 0.000 -417 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! Feng, Wenhui; Hershberger, John F. J Phys Chem A 2009, 113, 3523-3527 (br=20%) ! CN+NO=NCO+N 9.6E13 0.000 42100 ! ! Tsang W JPCRD 21:753-791 1992 ! CN+NO2=NCO+NO 5.3E15 -0.752 344 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! Park J Hershberger JF JPC 99:3488-3493 1993 ! CN+NO2=CO+N2O 4.9E14 -0.752 344 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! Park J Hershberger JF JPC 99:3488-3493 1993 ! CN+NO2=N2+CO2 3.7E14 -0.752 344 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! Park J Hershberger JF JPC 99:3488-3493 1993 ! CN+HNO=HCN+NO 1.8E13 0.000 0 ! ! Tsang W JPCRD 21:753-791 1992 ! CN+HONO=HCN+NO2 1.2E13 0.000 0 ! ! Tsang W JPCRD 21:753-791 1992 ! !CN+N2O=NCN+NO 3.8E03 2.600 3700 ! see reverse ! Tsang W JPCRD 21:753-791 1992 ! Williams BA Papas P Nelson HH JPC 1995;99:13471 ! CN+HNCO=HCN+NCO 3.2E13 0.000 9670 ! ! C. Sun Y. Liu B. Xu X. Li L. Meng S. Zhang Comp. Theo. Chem. 1014 43-48 2013 (rough fit to data 800-1500 K) ! CN+HNCO=HNCN+CO 7.7E13 0.000 9430 ! ! C. Sun Y. Liu B. Xu X. Li L. Meng S. Zhang Comp. Theo. Chem. 1014 43-48 2013 (rough fit to data 800-1500 K) ! CN+NCO=NCN+CO 1.3E13 0.000 -308 ! ! S-Y Tzeng P-H Chen NS Wang LC Lee ZF Xu MC Lin J. Phys. Chem. A 2009, 113, 6314-6325 ! ! HNCO+M=CO+NH+M 1.1E16 0.000 86000 ! N2/1.5/ ! Mertens JD Chang AY Hanson RK Bowman CT IJCK 21:1049 1989 ! HNCO+H=NH2+CO 3.6E04 2.490 2345 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! HNCO+H=NCO+H2 9.0E07 1.660 13900 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! HNCO+O=NCO+OH 2.2E06 2.110 11430 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! Tsang W JPCRD 21:753-791 1992 ! HNCO+O=NH+CO2 9.6E07 1.410 8520 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! Tsang W JPCRD 21:753-791 1992 ! HNCO+O=HNO+CO 1.5E08 1.570 44012 ! ! He Y Lin MC Wu CK Melius CF PCI 24:711 1992 ! HNCO+OH=NCO+H2O 3.5E07 1.500 3600 ! ! Wooldridge ST Hanson RK Bowman CT IJCK 28:361-372 1995 ! D Sengupta MT Nguyen J. Chem. Phys. 106 (1997) 9703-9707: NH2+CO2 channel negligible ! HNCO+HO2=NCO+H2O2 3.0E11 0.000 22000 ! ! JAM est ! HNCO+O2=HNO+CO2 2.0E13 0.000 58900 ! ! P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, ! Modeling Nitrogen Chemistry in Combustion, ! Prog. Energy Combust. Sci., submitted (2017). ! HNCO+H2O=NH3+CO2 2.0E13 0.000 48500 ! ! X.-G. Wei, X.-M. Sun, X.-P. Wu, S. Geng, Y. Ren, N.-B. Wong, and W.-K. Li. J Mol Model 17:206-2082, 2011. ! X. Cheng, Y. Zhao, W. Zhu, and Y. Liu. J Mol Model, 19:503-5043, 2013. ! P. Glarborg, J.A. Miller, B. Ruscic, S.J. Klippenstein, ! Modeling Nitrogen Chemistry in Combustion, ! Prog. Energy Combust. Sci., submitted (2017). ! HNCO+NH=NH2+NCO 3.0E13 0.000 23700 ! ! JAM lr ! HNCO+HNCO=HNCNH+CO2 6.9E11 0.000 42100 ! ! He, Y.; Liu, X.; Lin, M.C. Int. J. Chem. Kinet. 23 (1991) 1129-1149 ! ! HOCN+H=HNCO+H 3.1E08 0.840 1917 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HOCN+H=NH2+CO 1.2E08 0.610 2076 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HOCN+H=H2+NCO 2.4E08 1.500 6617 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HOCN+O=OH+NCO 1.7E08 1.500 4133 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HOCN+OH=H2O+NCO 1.2E06 2.000 -248 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HOCN+NH2=NCO+NH3 9.2E05 1.940 3646 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! ! HCNO=HCN+O 4.2E31 -6.120 61210 ! 1.0 ATM N2 PLOG /0.1 2.0E30 -6.030 60733./ PLOG /1.0 4.2E31 -6.120 61210./ PLOG /10. 5.9E31 -5.850 61935./ ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HCNO+H=HCN+OH 7.2E10 0.841 8612 ! ! Miller JA Klippenstein SJ Glarborg P CF 135:357-362 2003 ! HCNO+O=HCO+NO 6.3E13 0.000 0 ! ! Miller JA Durant JL Glarborg P PCI 1998;27:23543 ! HCNO+O=NCO+OH 7.0E12 0.000 0 ! ! Miller JA Klippenstein SJ Glarborg P CF 135:357-362 2003 ! HCNO+OH=CO+H2NO 1.0E13 0.000 -1490 ! ! W Feng JP Meyer JF Hershberger J Phys Chem A 2006, 110, 4458-4464 (63%) ! HCNO+OH=HCO+HNO 6.0E12 0.000 -1490 ! ! W Feng JP Meyer JF Hershberger J Phys Chem A 2006, 110, 4458-4464 (37%) ! HCNO+CN=HCN+NCO 6.0E13 0.000 0 ! ! Feng WH Hershberger JF JPCA 110:12184 2006 ! Pang JL Xie HB Zhang SW Ding YH Tang AQ JPCA 112:5251-5257 2008 ! HCNO+NCO=HCN+NO+CO 9.6E12 0.000 0 ! ! Feng WH Hershberger JF ! Kinetics of the NCO + HCNO Reaction ! J. Phys. Chem. A, 2007, 111, 3831-3835 ! NCO+M=N+CO+M 2.2E14 0.000 54050 ! N2/1.5/ ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! NCO+H=CO+NH 7.2E13 0.000 1000 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! NCO+O=NO+CO 2.0E15 -0.500 0 ! ! Gao Y MacDonald G JPCA 107:4625-4635 2003 ! NCO+OH=HON+CO 5.3E12 -0.070 5126 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! NCO+OH=H+CO+NO 8.3E12 -0.050 18042 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! NCO+HO2=HNCO+O2 2.0E13 0.000 0 ! ! est ! NCO+O2=NO+CO2 2.0E12 0.000 20000 ! ! Miller, J. A., and Bowman, C. T., Int. J. Chem. Kinet. 23:289 (1991). ! NCO+NO=N2O+CO 4.0E19 -2.190 1743 ! ! Zhu RS Lin MC JPCA 104:10807-10811 2004 ! NCO+NO=N2+CO2 1.5E21 -2.740 1824 ! ! Zhu RS Lin MC JPCA 104:10807-10811 2004 ! NCO+NO2=CO+NO+NO 2.5E11 0.000 -707 ! ! Park J Hershberger JF JPC 99:3488-3493 1993 ! Wooldridge ST Mertens JD Hanson RK Bowman CT PCI 25:983-991 1994 ! NCO+NO2=CO2+N2O 3.0E12 0.000 -707 ! ! Park J Hershberger JF JPC 99:3488-3493 1993 ! Wooldridge ST Mertens JD Hanson RK Bowman CT PCI 25:983-991 1994 ! NCO+HNO=HNCO+NO 1.8E13 0.000 0 ! ! Tsang W JPCRD 21:753-791 1992 ! NCO+HONO=HNCO+NO2 3.6E12 0.000 0 ! ! Tsang W JPCRD 21:753-791 1992 ! NCO+NH3=HNCO+NH2 2.8E04 2.480 980 ! ! Becker K Kurtenbach R Schmidt F Wiesen P BBPC 101:128-133 1997 ! NCO+N=N2+CO 2.0E13 0.000 0 ! ! JAM est ! NCO+NCO=CO+CO+N2 1.8E13 0.000 0 ! ! Tsang W JPCRD 21:753-791 1992 ! ! ! ***************************************************************************** ! CH3CN subset * ! ***************************************************************************** ! CH3CN=CH2CN+H 7.9E14 0.000 94940 ! ! K Sendt E Ikeda GB Bacskay JC Mackie JPCA 103 (1999) 1054-1072 ! CH3CN+H=HCN+CH3 4.4E10 0.800 6800 ! ! B Wang H Hou Y Gu JPCA 105 (2001) 156164 ! CH3CN+H=HNC+CH3 2.8E15 -0.320 20030 ! ! B Wang H Hou Y Gu JPCA 105 (2001) 156164 ! CH3CN+H=CH2CN+H2 6.0E04 3.010 8522 ! ! B Wang H Hou Y Gu JPCA 105 (2001) 156164 ! CH3CN+O=CH3+NCO 6.0E09 1.800 8130 ! ! J Sun Y Tang X Jia F Wang H Sun J Feng X Pan L Hao R Wang JCP 132 (2010) 064301 ! CH3CN+O=CH2CN+OH 4.7E08 1.180 14360 ! ! J Sun Y Tang X Jia F Wang H Sun J Feng X Pan L Hao R Wang JCP 132 (2010) 064301 ! CH3CN+OH=CH2CN+H2O 2.0E07 2.000 2000 ! ! JAM est ! CH3CN+CH3=CH2CN+CH4 5.0E12 0.000 7000 ! ! K Sendt E Ikeda GB Bacskay JC Mackie JPCA 103 (1999) 1054-1072 ! CH3CN+CN=CH2CN+HCN 5.0E13 0.000 2000 ! ! K Sendt E Ikeda GB Bacskay JC Mackie JPCA 103 (1999) 1054-1072 ! ! CH2CN+O=CH2O+CN 1.3E12 0.640 0 ! ! K Hoyermann J Seeba Z Phys Chem 188 (1995) 215226 ! CH2OH+CN=CH2CN+OH 5.0E13 0.000 0 ! ! JAM est ! ! ! ************************************************************************ ! Hydrocarbon-nitrogen subset * ! ************************************************************************ ! CO+NO2=NO+CO2 9.0E13 0.000 33800 ! ! NBS91 Tsang W JPCRD 20:221 1991 ! CO+N2O=N2+CO2 2.7E11 0.000 20237 ! ! NBS91 Tsang W JPCRD 20:221 1991 ! CO2+N=NO+CO 2.0E12 0.000 20000 ! ! A Fernandez A Goumri A Fontijn JPCA 102 (1998) 168172 ! P Glarborg PG Kristensen K Dam-Johansen MU Alzueta A Millera R Bilbao EF 14 (2000) 828838 ! CO2+CN=NCO+CO 3.7E06 2.160 26900 ! ! Wang NS Yang DL Lin MC IJCK 23:151 1991 ! HOCO+NO=CO+HONO 1.5E12 0.000 0 ! ! Petty JT Harrison JA Moore CB JPC 97:11194 1993 ! Olkhov RV Li Q Osborne MC Smith IWM PCCP 3:4522-4528 2001 ! CH2O+NO2=HONO+HCO 1.4E-07 5.640 9220 ! ! Xu ZF Lin MC IJCK 35:184 2003 ! CH2O+NO2=HNO2+HCO 1.1E-01 4.220 19850 ! ! Xu ZF Lin MC IJCK 35:184 2003 ! CH2O+CN=HCO+HCN 1.7E03 2.720 -1427 ! ! Feng WL Wang Y Zhang SW Pang XY CPL 266:43-46 1997 ! CH2O+NCO=HNCO+HCO 6.0E12 0.000 0 ! ! Tsang W JPCRD 21:753-791 1992 ! HCO+NO=HNO+CO 6.9E12 0.000 0 ! ! Dammeier J Colberg M Friedrichs G PCCP 9:4177-4188 2007 ! HCO+HNO=NO+CH2O 5.8E-01 3.840 115 ! ! Xu ZF Lin MC IJCK 36:205 2004 ! HCO+NO2=NO+CO2+H 2.3E13 0.000 0 ! ! Dammeier J Colberg M Friedrichs G PCCP 9:4177-4188 2007 ! HCO+NO2=HONO+CO 5.0E12 0.000 0 ! ! Dammeier J Colberg M Friedrichs G PCCP 9:4177-4188 2007 ! HCO+NO2=NO+CO+OH 5.0E12 0.000 0 ! ! Dammeier J Colberg M Friedrichs G PCCP 9:4177-4188 2007 ! HCO+NCO=HNCO+CO 3.6E13 0.000 0 ! ! Tsang W JPCRD 21:753-791 1992 ! CH4+NH2=CH3+NH3 1.5E03 3.010 9940 ! ! Song S Golden DM Hanson RK Bowman CT Senosiain JP Musgrave CB Friedrichs G IJCK 35:304-309 2003 ! CH4+NO2=CH3+HONO 1.1E-1 4.280 26300 ! DUP CH4+NO2=CH3+HONO 7.4E01 3.420 33100 ! DUP ! J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 ! CH4+NO2=CH3+HNO2 4.0E-1 4.180 31200 ! ! J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 ! CH4+CN=CH3+HCN 8.6E05 2.300 -32 ! ! Herbert L Smith IWM Spencer-Smith RD IJCK 24:791-802 1992 ! CH4+NCO=CH3+HNCO 9.8E12 0.000 8120 ! ! Schuck A Volpp H-R Wolfrum J CF 99:491 1994 ! CH3+NH2=CH4+NH 2.8E06 1.940 9210 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 !CH4+NH=CH3+NH2 9.0E13 0.000 20000 ! ROH/WAG94 ! CH3+NH2=CH2+NH3 1.6E06 1.870 7570 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3+NH=CH2NH+H 4.0E13 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3+NH=N+CH4 8.2E05 1.870 5852 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3+N=H2CN+H 7.1E13 0.000 0 ! ! Davidson DF Hanson RK PCI 23:267-273 1991 ! TV Alves, AGS de Oliveira Filho, FR Ornellas, Chemical Physics Letters 457 (2008) 36-41 (theory) ! CH3+H2NO=CH3O+NH2 2.0E13 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3+H2NO=CH4+HNO 1.6E06 1.870 2961 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3+HNO=NO+CH4 1.5E11 0.760 348 ! ! YM Choi, MC Lin Int J Chem Kinet 2005 37 261-274 ! CH3+HNO=CH3NO+H 8.1E03 2.400 6160 ! ! YM Choi, MC Lin Int J Chem Kinet 2005 37 261-274 ! CH3+NO=HCN+H2O 1.5E-1 3.520 3950 ! ! JA Miller CF Melius P Glarborg IJCK 30 (1998) 223-228 ! CH3+NO=H2CN+OH 1.5E-1 3.520 3950 ! ! JA Miller CF Melius P Glarborg IJCK 30 (1998) 223-228 ! CH3+NO2=CH3O+NO 1.1E13 0.000 0 ! ! P Glarborg AB Bendtsen JA Miller IJCK 31 (1999) 591-602 ! Wollenhaupt M Crowley JN JPCA 104:6429-6438 2000 ! CH3+CN=CH2CN+H 1.0E14 0.000 0 ! ! JAM est ! CH3+HOCN=CH3CN+OH 5.0E12 0.000 2000 ! ! JAM est ! CH2+N2=HCN+NH 1.0E13 0.000 74000 ! ! JAM est ! CH2+N=HCN+H 5.0E13 0.000 0 ! ! JAM est ! CH2+NO=HCNO+H 3.1E12 0.000 -378 ! ! B Atakan D Kocis J Wolfrum PCI 24:691 1992 ! Fikri M Meyer S Roggenbuck J Temps F Far Disc 119:223-242 2001 ! CH2+NO=HCN+OH 3.9E11 0.000 -378 ! ! B Atakan D Kocis J Wolfrum PCI 24:691 1992 ! Fikri M Meyer S Roggenbuck J Temps F Far Disc 119:223-242 2001 ! CH2+NO2=CH2O+NO 5.9E13 0.000 0 ! ! Seidler V Temps F Wagner HGg Wolf M JPC 93:1070 1989 ! CH2(S)+NH3=CH2NH2+H 3.0E13 0.000 0 ! ! est ! CH2(S)+NO=HCN+OH 2.0E13 0.000 0 ! ! JAM est ! CH2(S)+NO=CH2+NO 1.0E14 0.000 0 ! ! Baulch DL Cobos CJ Cox RA Frank P Hayman G Just Th Kerr JA Murrells T Pilling MJ Troe J Walker RW Warnatz J JPCRD 23:847-1033 1994 ! CH2(S)+N2O=CH2O+N2 3.8E13 0.000 0 ! ! M Koch, F Temps, R Wagener, HG Wagner, ! "Kinetics of the reactions of CH2 (1A1) with CH3C2H, HCN, CO2, N2O and COS." ! Ber Bunsenges phys Chem 94 (1990) 645-650. ! CH+N2=H+NCN 2.5E09 0.890 16620 ! 1 atm PLOG/1.000E-02 5.9E08 1.060 15960/ ! fit btw. 500 and 2500 K with MAE of 1.6%, 3.4% PLOG/3.000E-02 5.9E08 1.060 15950/ ! fit btw. 500 and 2500 K with MAE of 1.6%, 3.4% PLOG/1.000E-01 6.2E08 1.050 15960/ ! fit btw. 500 and 2500 K with MAE of 1.6%, 3.5% PLOG/3.000E-01 9.0E08 1.010 16120/ ! fit btw. 500 and 2500 K with MAE of 1.7%, 3.7% PLOG/1.000E00 2.5E09 0.890 16620/ ! fit btw. 500 and 2500 K with MAE of 1.8%, 3.6% PLOG/3.000E00 9.2E09 0.750 17410/ ! fit btw. 500 and 2500 K with MAE of 1.6%, 3.4% PLOG/1.000E01 3.0E10 0.620 18480/ ! fit btw. 500 and 2500 K with MAE of 1.0%, 2.5% PLOG/3.000E01 3.8E10 0.620 19460/ ! fit btw. 500 and 2500 K with MAE of 0.8%, 1.9% PLOG/1.000E02 9.5E09 0.810 20340/ ! fit btw. 500 and 2500 K with MAE of 2.2%, 6.1% !H+NCN=CH+N2 7.6E15 -0.680 297 ! 1 atm ! PLOG/1.000E-02 1.8E15 -0.510 -368/ ! fit btw. 500 and 2500 K with MAE of 2.0%, 4.1% ! PLOG/3.000E-02 1.8E15 -0.510 -374/ ! fit btw. 500 and 2500 K with MAE of 2.0%, 4.1% ! PLOG/1.000E-01 1.9E15 -0.520 -361/ ! fit btw. 500 and 2500 K with MAE of 2.1%, 4.2% ! PLOG/3.000E-01 2.7E15 -0.560 -209/ ! fit btw. 500 and 2500 K with MAE of 2.2%, 4.3% ! PLOG/1.000E00 7.6E15 -0.680 297/ ! fit btw. 500 and 2500 K with MAE of 2.2%, 4.5% ! PLOG/3.000E00 2.8E16 -0.830 1082/ ! fit btw. 500 and 2500 K with MAE of 2.0%, 4.4% ! PLOG/1.000E01 9.0E16 -0.950 2151/ ! fit btw. 500 and 2500 K with MAE of 1.4%, 3.5% ! PLOG/3.000E01 1.1E17 -0.960 3138/ ! fit btw. 500 and 2500 K with MAE of 0.9%, 1.8% ! PLOG/1.000E02 2.9E16 -0.760 4013/ ! fit btw. 500 and 2500 K with MAE of 1.9%, 5.4% ! S.J. Klippenstein, M. Pfeifle, A.W. Jasper, P. Glarborg, Theory and Modeling of Relevance to Prompt-NO Formation at High Pressure, ! Combust. Flame, submitted (2017). ! CH+N2=HNCN 1.4E23 -3.740 15820 ! 1 atm PLOG/1.000E-02 6.0E23 -4.410 14410/ ! fit btw. 500 and 2500 K with MAE of 2.6%, 5.5% PLOG/3.000E-02 7.3E23 -4.300 14760/ ! fit btw. 500 and 2500 K with MAE of 2.9%, 6.1% PLOG/1.000E-01 7.3E23 -4.170 15200/ ! fit btw. 500 and 2500 K with MAE of 3.3%, 7.0% PLOG/3.000E-01 4.8E23 -4.000 15570/ ! fit btw. 500 and 2500 K with MAE of 3.7%, 8.1% PLOG/1.000E00 1.4E23 -3.740 15820/ ! fit btw. 500 and 2500 K with MAE of 4.4%, 9.5% PLOG/3.000E00 1.7E22 -3.380 15840/ ! fit btw. 500 and 2500 K with MAE of 5.0%, 10.8% PLOG/1.000E01 6.8E20 -2.900 15690/ ! fit btw. 500 and 2500 K with MAE of 5.8%, 12.2% PLOG/3.000E01 1.8E19 -2.370 15430/ ! fit btw. 500 and 2500 K with MAE of 6.3%, 12.8% PLOG/1.000E02 3.1E17 -1.780 15240/ ! fit btw. 500 and 2500 K with MAE of 6.6%, 13.3% !HNCN=CH+N2 1.5E30 -5.380 83030 ! 1 atm ! PLOG/1.000E-02 5.9E30 -6.040 81600/ ! fit btw. 500 and 2500 K with MAE of 3.3%, 7.1% ! PLOG/3.000E-02 7.3E30 -5.940 81960/ ! fit btw. 500 and 2500 K with MAE of 3.5%, 7.7% ! PLOG/1.000E-01 7.4E30 -5.800 82400/ ! fit btw. 500 and 2500 K with MAE of 3.9%, 8.6% ! PLOG/3.000E-01 4.9E30 -5.640 82770/ ! fit btw. 500 and 2500 K with MAE of 4.4%, 9.7% ! PLOG/1.000E00 1.5E30 -5.380 83030/ ! fit btw. 500 and 2500 K with MAE of 5.1%, 11.1% ! PLOG/3.000E00 1.8E29 -5.030 83060/ ! fit btw. 500 and 2500 K with MAE of 5.7%, 12.4% ! PLOG/1.000E01 7.6E27 -4.540 82910/ ! fit btw. 500 and 2500 K with MAE of 6.6%, 13.8% ! PLOG/3.000E01 2.0E26 -4.010 82650/ ! fit btw. 500 and 2500 K with MAE of 7.0%, 14.4% ! PLOG/1.000E02 3.7E24 -3.430 82470/ ! fit btw. 500 and 2500 K with MAE of 7.4%, 14.7% ! S.J. Klippenstein, M. Pfeifle, A.W. Jasper, P. Glarborg, Theory and Modeling of Relevance to Prompt-NO Formation at High Pressure, ! Combust. Flame, submitted (2017). ! CH+NH3=H2CN+H+H 4.4E13 0.000 -630 ! ! Becker KH Engelhardt B Geiger H Kurtenbach R Wiesen P CPL 210:135-140 1993 ! CH+N=CN+H 1.3E13 0.000 0 ! ! Messing I Filseth SV Sadowski CM Carrington T JCP 74:3874 1981 ! CH+NO=CO+NH 9.1E12 0.000 0 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! CH+NO=NCO+H 1.8E13 0.000 0 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! CH+NO=HCN+O 7.9E13 0.000 0 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! CH+NO=CN+OH 1.1E12 0.000 0 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! CH+NO=HCO+N 6.8E12 0.000 0 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! CH+NO2=HCO+NO 1.0E14 0.000 0 ! ! Wagal SS Carrington T Filseth SV Sadowski CM CP 69:61 1982 ! Rim KT Hershberger F JPCA 102:5898 1998 ! CN+N=C+N2 5.9E14 -0.400 0 ! ! Baulch DL Bowman CT Cobos CJ Cox RA Just Th Kerr JA Pilling MJ Stocker D Troe J Tsang W Walker RW Warnatz J JPCRD 34:757-1397 2005 ! CH+N2O=HCN+NO 1.9E13 0.000 -511 ! ! Becker KH Engelhardt B Geiger H Kurtenbach R Wiesen P CPL 210:135-140 1993 ! C+NO=CN+O 2.0E13 0.000 0 ! ! Baulch DL Cobos CJ Cox RA Frank P Hayman G Just Th Kerr JA Murrells T Pilling MJ Troe J Walker RW Warnatz J JPCRD 23:847-1033 1994 ! C+NO=CO+N 2.8E13 0.000 0 ! ! Baulch DL Cobos CJ Cox RA Frank P Hayman G Just Th Kerr JA Murrells T Pilling MJ Troe J Walker RW Warnatz J JPCRD 23:847-1033 1994 ! C+N2O=CN+NO 4.8E12 0.000 0 ! ! Dorthe G Caubet P Vias Th Barrere B Marchais J JPC 95:5109-5116 1991 ! CH3OH+NO2=HONO+CH2OH 1.5E02 3.320 20035 ! ! Xiao C-X Yan N Zou M Hou S-C Kou Y Liu W Zhang S J Mol Cat A Chem 252:202-211 2006 ! CH3OH+NO2=HNO2+CH2OH 2.4E03 2.900 27470 ! ! Xiao C-X Yan N Zou M Hou S-C Kou Y Liu W Zhang S J Mol Cat A Chem 252:202-211 2006 ! CH3O+HNO=NO+CH3OH 3.2E13 0.000 0 ! ! He Y Sanders WA Lin MC JPC 92:5474 1988 ! CH3O+NO=HNO+CH2O 7.5E12 0.000 2017 ! DUPLICATE ! CH3O+NO=HNO+CH2O 2.5E18 -2.560 0 ! DUPLICATE ! ! Caralp F Rayez M-T Forst W Gomez N Delcroix B Fittschen C Devolder P JCSFT 94:3321-3330 1998 ! CH3O+NO2=HONO+CH2O 6.0E12 0.000 2285 ! ! McCaulley JA Anderson SM Jeffries JB CP Lett. 115:180 1985 ! CH2OH+HNO=NO+CH3OH 3.0E13 0.000 0 ! ! CL Rasmussen AE Rasmussen P Glarborg CF 154 (2008) 529-545 est ! CH2OH+NO=HNCO+H2O 1.0E11 0.000 0 ! #N# ! Nesbitt FL Payne WA Stiff LJ JPC 93:5158 1989 (ktot=1.3E12) ! W. Feng, E. Janssen, J. F. Hershberger, J. Phys. Chem. A 2016, 120, 1145-1152 (10% HNCO+H2O; 90% adduct; low pressure) ! CH2OH+NO2=HONO+CH2O 5.0E12 0.000 0 ! ! Nesbitt FL Payne WA Stiff LJ JPC 93:5158 1989 ! CH3O2+NO=CH3O+NO2 1.4E12 0.000 -715 ! !CH3O2+NO=CH3O+NO2 0.7E12 0.000 -348 !!!********! ! Atkinson R Baulch DL Cox RA Crowley JN Hampson RF Hynes RG Jenkin ME Rossi MJ Troe JACP 6:3625-4055 2006 ! C2H6+NH2=C2H5+NH3 4.5E01 3.460 5600 ! ! Mebel AM Lin MC JPCA 103:2088-2096 1999 ! C2H6+NO2=C2H5+HONO 3.3E00 3.840 23900 ! DUP C2H6+NO2=C2H5+HONO 8.5E01 3.450 32000 ! DUP ! J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 ! C2H6+NO2=C2H5+HNO2 3.2E02 3.190 26500 ! ! J. Chai, CF Goldsmith Proc Combust Inst 36 2017 617-626 ! C2H6+CN=C2H5+HCN 1.2E08 1.800 -994 ! ! Herbert L Smith IWM Spencer-Smith RD IJCK 24:791-802 1992 ! C2H6+NCO=C2H5+HNCO 1.5E-9 6.890 -2910 ! ! Schuck A Volpp H-R Wolfrum J CF 99:491 1994 ! C2H5+N=C2H4+NH 4.3E13 0.000 0 ! ! Stief LJ Nesbitt FL Payne WA Kuo SC Tao W Klemm RB JCP 102:5309-5316 1995 ! C2H5+N=CH3+H2CN 2.3E13 0.000 0 ! ! Stief LJ Nesbitt FL Payne WA Kuo SC Tao W Klemm RB JCP 102:5309-5316 1995 ! C2H5+NO2=C2H5O+NO 4.0E13 -0.200 0 ! ! CL Rasmussen AE Rasmussen P Glarborg CF 154 (2008) 529-545 ! est NO2+CH3=NO+CH3O ! C2H4+NH2=C2H3+NH3 5.3E12 0.000 10274 ! ! Hennig G Wagner HGg BBPC 99:989-994 1995 (p) ! !C2H4+CN=CH2CHCN+H 5.9E14 -0.240 0 ! ! Herbert L Smith IWM Spencer-Smith RD IJCK 24:791-802 1992 ! !C2H4+NCO=adduct ! ! Becker KH Kurtenbach R Wiesen P JPC 99:5986-5991 1995 ! C2H3+NO=HCN+CH2O 7.0E21 -3.382 1025 ! ! Stribel F Jusinski LE Fahr A Halpern JB Klippenstein SJ Taatjes CA PCCP 6:2216-2223 2004 ! C2H3+HONO=C2H4+NO2 8.1E05 1.870 5504 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg PCI 33 (2011) 449-457. ! est CH3+HONO ! C2H3+HNO2=C2H4+NO2 8.1E05 1.870 4838 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg PCI 33 (2011) 449-457. ! est CH3+HNO2 ! C2H3+NO2=CH2CHO+NO 7.7E14 -0.600 0 ! ! WD Geppert AJ Eskola RB Timonen L Halonen JPCA 108 (2004) 42324238 ! !C2H2+NH2=NH2C2H2 4.6E06 8.310 7430 ! ! Moskaleva LV Lin MC JPCA 102:4687-4693 1998 (0.46 bar) ! !C2H2+CN=C2HCN+H 3.6E15 -0.530 0 ! ! Herbert L Smith IWM Spencer-Smith RD IJCK 24:791-802 1992 ! C2H2+NCO=HCCO+HCN 1.4E12 0.000 1815 ! ! Becker KH Kurtenbach R Wiesen P JPC 99:5986-5991 (C2H4+NCO) 1995 ! C2H+NH3=C2H2+NH2 7.2E12 0.000 -735 ! ! Carl SA Elsamra RMI Kulkami RM Nguyen HMT Peeters J JPCA 108:3695-3698 2004 ! C2H+NO=HCN+CO 4.6E13 0.000 570 ! ! Peeters J van Look H Ceursters B JPCA 100:15124-15129 1996 (ktot) ! W Feng JF Hershberger J. Phys. Chem. A 2013, 117, 3585-3592 (pr) ! C2H+NO=CN+HCO 1.4E13 0.000 570 ! ! Peeters J van Look H Ceursters B JPCA 100:15124-15129 1996 (ktot) ! W Feng JF Hershberger J. Phys. Chem. A 2013, 117, 3585-3592 (pr) ! C2H+NO2=HCCO+NO 4.6E13 0.000 -258 ! ! Carl, S.A.; Nguyen, H.MT.; Nguyen, M.T.; Peeters, J. J. Chem. Phys. 118, 10996-11008, 2003 (ktot) ! C2+N2=CN+CN 1.5E13 0.000 41730 ! ! Sommer T Kruse T Roth P Hippler H JPCA 101, 3720-3725 1997 ! C2+NO=C2O+N 2.3E13 0.000 8640 ! ! Kruse T Roth P IJCK 31:11-21 1999 ! C2H5O+NO=CH3CHO+HNO 6.6E12 0.000 0 ! ! Dale V Ray A Vassalli I Poulet G Le Bras G IJCK 27:1121-1133 1995 ! C2H5O+NO2=CH3CHO+HONO 1.7E12 0.000 0 ! ! Batt L Int. Rev. Phys. Chem. 6:53-90 1987 ! Frost MJ Smith IWM JCSFT 86:1751-1756 1990 ! PC2H4OH+NO2=>CH2O+CH2OH+NO 7.0E12 0.000 0 ! ! Doughty A Barnes FJ Bromly JH Haynes BS PCI 26 1996 (p=HOCH2CH2O+NO) ! !!!!!CH2CHO+NO=HCN+HOCHO 7.0E21 -3.382 1025 ! 7.0E21 -3.382 1025 !ABS ! est as C2H3+NO ! CH2CHO+NO2=CH2CO+HONO 2.0E15 -0.680 1430 ! ! Doughty A Barnes FJ Bromly JH Haynes BS PCI 26 1996 ! CH3CO+NO2=>CH3+CO2+NO 1.5E13 0.000 0 ! ! Slagle IR Gutman D J Am Chem Soc 104, 4741, 1982 (p=CH3CO2+NO) ! HCCO+N=HCN+CO 5.0E13 0.000 0 ! ! JAM est ! HCCO+NO=HCNO+CO 7.5E12 0.000 -676 ! ! JP Meyer JF Hershberger J Phys Chem B 2005, 109, 8363 (78%) ! Carl, S.A.; Sun, Q.; Vereecken, L.; Peeters, J. J. Phys. Chem. A 2002 106 12242-12247 ! HCCO+NO=HCN+CO2 2.1E12 0.000 -676 ! ! JP Meyer JF Hershberger J Phys Chem B 2005, 109, 8363 (22%) ! Carl, S.A.; Sun, Q.; Vereecken, L.; Peeters, J. J. Phys. Chem. A 2002 106 12242-12247 ! HCCO+NO2=HCNO+CO2 1.6E13 0.000 0 ! ! Temps F Wagner HGg Wolf M ZPC (Munich) 176:27 1992 (p) ! C2O+NO=CO+NCO 1.0E14 0.000 670 ! ! Thweat WD Erickson MA Hershberger JF JPCA 108:74-79 2004 (p) ! C2O+NO2=CO2+NCO 5.1E13 0.000 125 ! ! Thweat WD Erickson MA Hershberger JF JPCA 108:74-79 2004 (p) ! ! NCN+M=C+N2+M 8.9E14 0.000 62100 ! 966-1900 K ! J Dammeier, N Fassheber, G Friedrichs, Phys. Chem. Chem. Phys., 2012, 14, 10301037 ! A Busch, N. Gonzalez-Garcia, G. Lendvay, M. Olzmann J. Phys. Chem. A 2015, 119, 7838-7846 ! (4.2E14 / 0 / 57870 (1790-2960 K) good agreement in overlap ! H+NCN=HNCN 1.5E30 -5.430 4415 ! 1 atm PLOG/1.000E-02 3.9E23 -4.340 5347/ ! 500 2500 K MAE 3.3%, 7.20% PLOG/3.000E-02 3.3E25 -4.710 4102/ ! 500 2500 K MAE 2.7%, 5.70% PLOG/1.000E-01 5.6E27 -5.130 3741/ ! 500 2500 K MAE 2.2%, 4.70% PLOG/3.000E-01 1.7E29 -5.360 3947/ ! 500 2500 K MAE 2.1%, 4.70% PLOG/1.000E00 1.5E30 -5.430 4415/ ! 500 2500 K MAE 2.3%, 5.10% PLOG/3.000E00 2.6E30 -5.340 4870/ ! 500 2500 K MAE 2.6%, 5.90% PLOG/1.000E01 1.2E30 -5.090 5275/ ! 500 2500 K MAE 3.2%, 7.10% PLOG/3.000E01 1.9E29 -4.720 5476/ ! 500 2500 K MAE 4.0%, 8.80% PLOG/1.000E02 5.1E27 -4.150 5370/ ! 500 2500 K MAE 5.0%, 10.80% !HNCN=H+NCN 1.97E28 -4.23 88920.0 ! PLOG/1.000E-02 1.3E24 -4.400 88870/ ! fit btw. 500 and 2500 K with MAE of 4.2%, 9.1% ! PLOG/3.000E-02 1.1E26 -4.770 87620/ ! fit btw. 500 and 2500 K with MAE of 3.7%, 7.6% ! PLOG/1.000E-01 1.9E28 -5.200 87270/ ! fit btw. 500 and 2500 K with MAE of 3.3%, 7.0% ! PLOG/3.000E-01 5.9E29 -5.430 87470/ ! fit btw. 500 and 2500 K with MAE of 3.2%, 7.0% ! PLOG/1.000E00 5.2E30 -5.500 87950/ ! fit btw. 500 and 2500 K with MAE of 3.4%, 7.4% ! PLOG/3.000E00 9.3E30 -5.410 88410/ ! fit btw. 500 and 2500 K with MAE of 3.8%, 8.2% ! PLOG/1.000E01 5.1E30 -5.180 88850/ ! fit btw. 500 and 2500 K with MAE of 4.4%, 9.6% ! PLOG/3.000E01 6.9E29 -4.800 89020/ ! fit btw. 500 and 2500 K with MAE of 5.2%, 11.1% ! PLOG/1.000E02 2.0E28 -4.230 88920/ ! fit btw. 500 and 2500 K with MAE of 6.2%, 13.1% ! S.J. Klippenstein, M. Pfeifle, A.W. Jasper, P. Glarborg, Theory and Modeling of Relevance to Prompt-NO Formation at High Pressure, ! Combust. Flame, submitted (2017). ! NCN+H=HCN+N 2.2E11 0.710 5321 ! 1 atm PLOG/1.000E-02 2.2E11 0.710 5321/ ! 500 2500 K MAE 0.4%, 1.00% PLOG/3.000E-02 2.2E11 0.710 5321/ ! 500 2500 K MAE 0.4%, 1.00% PLOG/1.000E-01 2.2E11 0.710 5321/ ! 500 2500 K MAE 0.4%, 1.00% PLOG/3.000E-01 2.2E11 0.710 5321/ ! 500 2500 K MAE 0.4%, 1.00% PLOG/1.000E00 2.2E11 0.710 5321/ ! 500 2500 K MAE 0.4%, 1.00% PLOG/3.000E00 2.2E11 0.710 5321/ ! 500 2500 K MAE 0.4%, 1.00% PLOG/1.000E01 2.2E11 0.710 5322/ ! 500 2500 K MAE 0.4%, 0.90% PLOG/3.000E01 2.3E11 0.700 5327/ ! 500 2500 K MAE 0.4%, 0.90% PLOG/1.000E02 2.5E11 0.690 5371/ ! 500 2500 K MAE 0.3%, 0.80% ! S.J. Klippenstein, M. Pfeifle, A.W. Jasper, P. Glarborg, Theory and Modeling of Relevance to Prompt-NO Formation at High Pressure, ! Combust. Flame, submitted (2017). ! NCN+H=HNC+N 4.3E-04 4.690 2434 ! 1 atm PLOG/1.000E-02 3.9E-04 4.700 2440/ ! 500 2500 K MAE 12.0%, 35.50% PLOG/3.000E-02 3.9E-04 4.700 2440/ ! 500 2500 K MAE 12.0%, 35.50% PLOG/1.000E-01 4.0E-04 4.700 2440/ ! 500 2500 K MAE 12.0%, 35.50% PLOG/3.000E-01 4.0E-04 4.700 2438/ ! 500 2500 K MAE 12.0%, 35.60% PLOG/1.000E00 4.3E-04 4.690 2434/ ! 500 2500 K MAE 12.1%, 35.80% PLOG/3.000E00 4.9E-04 4.670 2423/ ! 500 2500 K MAE 12.3%, 36.30% PLOG/1.000E01 7.1E-04 4.620 2408/ ! 500 2500 K MAE 12.8%, 37.50% PLOG/3.000E01 1.7E-03 4.520 2622/ ! 500 2500 K MAE 13.1%, 38.30% PLOG/1.000E02 9.6E-03 4.320 3641/ ! 500 2500 K MAE 11.3%, 31.80% ! S.J. Klippenstein, M. Pfeifle, A.W. Jasper, P. Glarborg, Theory and Modeling of Relevance to Prompt-NO Formation at High Pressure, ! Combust. Flame, submitted (2017). ! NCN+O=CN+NO 2.5E13 0.170 -34 ! ! R. S. Zhu and M. C. Lin, J. Phys. Chem. A 2007, 111, 6766-6771 ! NCN+OH=NCNOH 1.8E32 -6.370 3924 ! 1 atm PLOG/1.000E-02 1.6E31 -6.650 2718/ PLOG/3.000E-02 2.9E31 -6.590 2940/ PLOG/5.000E-02 3.8E31 -6.550 3042/ PLOG/1.000E-01 2.2E32 -6.700 3421/ PLOG/3.000E-01 1.6E32 -6.510 3578/ PLOG/1.000E00 1.8E32 -6.370 3924/ PLOG/3.000E00 5.4E31 -6.080 4106/ PLOG/1.000E01 6.5E30 -5.670 4217/ PLOG/3.000E01 2.2E29 -5.110 4086/ PLOG/1.000E02 1.5E27 -4.350 3691/ ! S.J. Klippenstein, M. Pfeifle, A.W. Jasper, P. Glarborg, Theory and Modeling of Relevance to Prompt-NO Formation at High Pressure, ! Combust. Flame, submitted (2017). ! NCN+OH=NCO+NH 1.7E18 -1.830 4143 ! 1 atm PLOG/1.000E-02 8.6E14 -0.950 734/ PLOG/3.000E-02 2.6E15 -1.080 1128/ PLOG/5.000E-02 5.4E15 -1.170 1391/ PLOG/1.000E-01 1.7E16 -1.300 1843/ PLOG/3.000E-01 1.4E17 -1.550 2791/ PLOG/1.000E00 1.7E18 -1.830 4143/ PLOG/3.000E00 1.0E19 -2.030 5607/ PLOG/1.000E01 2.2E19 -2.080 7339/ PLOG/3.000E01 6.4E18 -1.880 8866/ PLOG/1.000E02 6.3E16 -1.250 10220/ ! S.J. Klippenstein, M. Pfeifle, A.W. Jasper, P. Glarborg, Theory and Modeling of Relevance to Prompt-NO Formation at High Pressure, ! Combust. Flame, submitted (2017). ! NCN+OH=HCN+NO 2.6E08 1.220 3593 ! 1 atm PLOG/1.000E-02 2.9E05 2.040 1505/ PLOG/3.000E-02 6.9E05 1.940 1748/ PLOG/5.000E-02 1.2E06 1.870 1902/ PLOG/1.000E-01 2.9E06 1.760 2163/ PLOG/3.000E-01 1.9E07 1.540 2727/ PLOG/1.000E00 2.6E08 1.220 3593/ PLOG/3.000E00 4.1E09 0.890 4624/ PLOG/1.000E01 7.1E10 0.560 5985/ PLOG/3.000E01 3.9E11 0.380 7329/ PLOG/1.000E02 2.6E11 0.480 8655/ ! S.J. Klippenstein, M. Pfeifle, A.W. Jasper, P. Glarborg, Theory and Modeling of Relevance to Prompt-NO Formation at High Pressure, ! Combust. Flame, submitted (2017). ! NCN+O2=NCO+NO 1.3E12 0.000 23167 ! ! N Fassheber, G Friedrichs, Int. J. Chem. Kinet. 47 586-595, 2015 ! NCN+NO=CN+N2O 1.9E12 0.000 6280 ! 704-1659 K ! J Dammeier, G Friedrichs, J. Phys. Chem. A 2011, 115, 1438214390 ! low T recombination (O Welz M Olzmann J. Phys. Chem. A 2012, 116, 7293-7301) ! !NCN+NO2=NCNO+NO 1.2E-11 0.000 5463*R ! ! T-J Yang NS Wang LC Lee ZF Xu MC Lin J. Phys. Chem. A 2008, 112, 10185-10192 ! NCN+NCN=CN+CN+N2 3.7E12 0.000 0 ! 966-1900 K ! J Dammeier, N Fassheber, G Friedrichs, Phys. Chem. Chem. Phys., 2012, 14, 10301037 ! NCN+H2=HNCN+H 4.1E13 0.000 24100 ! ! N Fassheber N Lamoureux, G Friedrichs, Phys. Chem. Chem. Phys. DOI: 10.1039/c5cp01414j ! HNCN+O=HNC+NO 1.2E14 -0.050 72 ! ! S. Xu and M. C. Lin, Proc. Combust. Inst. 2009, 32, 99106. ! HNCN+O=NH+NCO 5.6E13 -0.050 72 ! ! S. Xu and M. C. Lin, Proc. Combust. Inst. 2009, 32, 99106. ! HNCN+O=CN+HNO 9.4E12 -0.050 72 ! ! S. Xu and M. C. Lin, Proc. Combust. Inst. 2009, 32, 99106. ! HNCN+OH=NCN+H2O 1.0E05 2.480 -1887 ! ! S. Xu and M. C. Lin, J. Phys. Chem. A, 2007, 111, 67306740. ! !HNCN+O2=NCN+HO2 1.3E08 1.280 24200 ! ! S. Xu and M. C. Lin, Proc. Combust. Inst. 2009, 32, 99106. ! NCNOH=NCO+NH 5.8E36 -7.620 59640 ! 1 atm PLOG/1.000E-02 2.1E35 -7.730 56420/ PLOG/3.000E-02 4.0E35 -7.670 56870/ PLOG/5.000E-02 4.0E35 -7.610 57080/ PLOG/1.000E-01 8.5E36 -7.930 57930/ PLOG/3.000E-01 8.6E34 -7.200 57900/ PLOG/1.000E00 5.8E36 -7.620 59640/ PLOG/3.000E00 1.0E36 -7.270 60540/ PLOG/1.000E01 7.1E34 -6.810 61640/ PLOG/3.000E01 6.2E32 -6.100 62400/ PLOG/1.000E02 1.9E29 -4.970 62850/ ! S.J. Klippenstein, M. Pfeifle, A.W. Jasper, P. Glarborg, Theory and Modeling of Relevance to Prompt-NO Formation at High Pressure, ! Combust. Flame, submitted (2017). ! NCNOH=>NCNO+H 2.1E10 -1.120 66840 ! 1 atm; made irreversible! PLOG/1.000E-02 9.9E-28 8.750 50680/ PLOG/3.000E-02 1.5E03 0.490 71770/ PLOG/5.000E-02 1.6E-16 5.850 56960/ PLOG/1.000E-01 1.6E-04 2.580 64160/ PLOG/3.000E-01 9.3E-01 1.660 64190/ PLOG/1.000E00 2.1E10 -1.120 66840/ PLOG/3.000E00 1.5E15 -2.310 67060/ PLOG/1.000E01 5.9E20 -3.630 68410/ PLOG/3.000E01 1.7E24 -4.350 69140/ PLOG/1.000E02 9.2E26 -4.810 69960/ ! S.J. Klippenstein, M. Pfeifle, A.W. Jasper, P. Glarborg, Theory and Modeling of Relevance to Prompt-NO Formation at High Pressure, ! Combust. Flame, submitted (2017). ! NCNOH=HCN+NO 4.2E30 -6.140 59260 ! 1 atm PLOG/1.000E-02 1.5E23 -4.810 52570/ PLOG/3.000E-02 1.2E24 -4.880 53810/ PLOG/5.000E-02 5.4E24 -4.970 54490/ PLOG/1.000E-01 1.2E27 -5.530 55960/ PLOG/3.000E-01 1.7E27 -5.350 56960/ PLOG/1.000E00 4.2E30 -6.140 59260/ PLOG/3.000E00 2.1E31 -6.140 60460/ PLOG/1.000E01 3.4E31 -5.990 61650/ PLOG/3.000E01 5.3E30 -5.570 62460/ PLOG/1.000E02 4.3E28 -4.780 62950/ ! S.J. Klippenstein, M. Pfeifle, A.W. Jasper, P. Glarborg, Theory and Modeling of Relevance to Prompt-NO Formation at High Pressure, ! Combust. Flame, submitted (2017). ! NCNOH+H=HNCN+OH 1.2E14 0.000 0 ! !NCNOH+H=NH+CNOH 6.0E13 0.000 0 ! NCNOH+O=>NCNO+OH 1.2E14 0.000 0 ! made irreversible! !NCNOH+O=NO+CNOH 6.0E13 0.000 0 ! NCNOH+O=CN+HONO 6.0E13 0.000 0 ! NCNOH+OH=>NCNO+H2O 6.0E13 0.000 0 ! made irreversible! NCNO+H=>HNC+NO 6.0E13 0.000 0 ! made irreversible! NCNO+O=>NCO+NO 6.0E13 0.000 0 ! made irreversible! !NCNO+OH=>NOCN+NO 6.0E13 0.000 0 ! made irreversible! ! S.J. Klippenstein, M. Pfeifle, A.W. Jasper, P. Glarborg, Theory and Modeling of Relevance to Prompt-NO Formation at High Pressure, ! Combust. Flame, submitted (2017). ! rough estimates ! HNCNH+H=HNCN+H2 4.8E08 1.500 7322 ! ! est 2x ch2nh+h ! HNCNH+O=HNCN+OH 3.4E08 1.500 4630 ! ! est 2x ch2nh+o ! HNCNH+OH=HNCN+H2O 2.4E06 2.000 -89 ! ! est 2x ch2nh+oh ! ! ! ************************************************************************ ! Nitro and nitroso hydrocarbon subset * ! ************************************************************************ ! ! CH3+NO(+M)=CH3NO(+M) 9.0E12 0.000 192 ! LOW /2.5E16 0.0 -2841/ ! TROE /5.0 1E-30 120 1E30/ ! Fc=5.0exp(-T/120) ! Davies JW Green NJB Pilling MJ JCSFT 87:2317-2324 1991 ! CH3NO+H=CH2NO+H2 4.4E08 1.50 378 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NO+O=CH2NO+OH 3.3E08 1.50 3616 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NO+OH=CH2NO+H2O 3.6E06 2.00 -1192 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NO+CH3=CH2NO+CH4 7.9E05 1.87 5415 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NO+NH2=CH2NO+NH3 2.8E06 1.94 1073 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! !CH3NO+H=CH3+HNO ! see reverse ! CH3NO+O=CH3+NO2 1.7E06 2.08 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NO+OH=CH3+HONO 2.5E12 0.00 994 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! ! CH2NO=HNCO+H 2.3E42 -9.11 53838 ! 1 atm PLOG /0.1 6.9E41 -9.30 51702./ PLOG /1.0 2.3E42 -9.11 53838./ PLOG /10. 1.7E38 -7.64 53579./ ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NO+H=CH3+NO 4.0E13 0.00 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NO+H=HCNO+H2 4.8E08 1.50 -894 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NO+O=CH2O+NO 7.0E13 0.00 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NO+O=HCNO+OH 3.3E08 1.50 -894 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NO+OH=CH2OH+NO 4.0E13 0.00 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NO+OH=HCNO+H2O 2.4E06 2.00 -1192 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NO+O2=CH2O+NO2 1.1E23 -3.29 3895 ! T=900-2500 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NO+CH3=C2H5+NO 3.0E13 0.00 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NO+CH3=HCNO+CH4 1.6E06 1.87 -1113 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NO+NH2=CH2NH2+NO 3.0E13 0.00 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NO+NH2=HCNO+NH3 1.8E06 1.94 -1152 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! ! C2H5+NO=C2H5NO 1.4E11 0.000 0 ! ! G Pratt I Veltman J Chem Soc Faraday Trans 172 (1976) 2477-2483 ! C2H5NO+H=>C2H4+NO+H2 9.8E13 0.000 9220 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est C2H6+H; CH2CH2NO not stable ! C2H5NO+H=CH3CHNO+H2 4.4E08 1.50 378 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est CH3NO+H ! C2H5NO+O=>C2H4+NO+OH 1.1E-07 6.500 274 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est C2H6+O CH2CH2NO not stable ! C2H5NO+O=CH3CHNO+OH 3.3E08 1.50 3616 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est CH3NO+O ! C2H5NO+OH=>C2H4+NO+H2O 9.2E06 2.000 990 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est C2H6+OH CH2CH2NO not stable ! C2H5NO+OH=CH3CHNO+H2O 3.6E06 2.00 -1192 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est CH3NO+OH ! C2H5NO+HO2=>C2H4+NO+H2O2 1.1E05 2.500 16850 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est C2H6+HO2 CH2CH2NO not stable ! C2H5NO+O2=>C2H4+NO+HO2 7.3E05 2.500 49160 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est C2H6+O2 CH2CH2NO not stable ! ! CH3CHNO=C2H4+NO 2.0E13 0.00 22000 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est CH3CH->C2H4 ! CH2CHNO+H=CHCHNO+H2 4.4E08 1.500 378 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est CH3NO+H ! CH2CHNO+H=C2H3+HNO 1.8E13 0.000 2782 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est CH3NO+H ! CH2CHNO+O=CHCHNO+OH 3.3E08 1.500 3616 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est CH3NO+O ! CH2CHNO+O=C2H3+NO2 1.7E08 2.080 0 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est CH3NO+O ! CH2CHNO+OH=CHCHNO+H2O 3.6E06 2.000 -1192 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est CH3NO+OH ! CH2CHNO+OH=C2H3+HONO 2.5E12 0.000 994 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est CH3NO+OH ! CHCHNO=C2H2+NO 1.0E14 0.000 890 ! ! Nguyen HMT Sumathi R Nguyen MT J Phys Chem A 103 5015-5022 1999 ! ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!CH3NO2(+M)=CH3+NO2(+M) 1.8E16 0.000 58500 ! !!!! LOW /1.259E17 0 42000/ ! !!!! TROE /0.183 1E-30 1E30/ ! ! Glarborg P Bendtsen AB Miller JA IJCK 31:591-602 1999 !! abs : pyrolysis and oxidation of NM CNF_2020 CH3NO2=CH3+NO2 2.68E+50 -11.48 71011 ! This work 5 Torr, 760 Torr VARIFLEX, 30, 60, 120 Torr, HPL, from JPCA 2015, 119, 7872-7893 PLOG / 0.0066 2.68E+50 -11.48 71011/ PLOG / 0.0394 1.04E+48 -10.68 67928/ PLOG / 0.0788 1.19E+48 -10.60 67175/ PLOG / 0.1 3.78E+50 -11.15 72239/ PLOG / 0.1575 9.51E+47 -10.47 66940/ PLOG / 1 2.93E49 -10.52 73097/ PLOG / 10 1.39E+46 -9.27 73087/ PLOG / 100 5.22E+21 -1.56 61309/ CH3NO2= CH3O+NO 2.851E48 -11.020 66953.0 ! from JPCA 2015, 119, 7872-7893 PLOG/ 0.1 2.851E48 -11.020 66953.0/ PLOG/ 0.2 1.644E48 -10.880 67057.0/ PLOG/ 0.5 4.932E47 -10.635 67138.0/ PLOG/ 1 4.932E47 -10.635 67138.0/ PLOG/ 2 2.333E46 -10.110 67089.0/ PLOG/ 5 1.349E45 -09.660 66924.0/ PLOG/ 10 1.002E44 -09.265 66722.0/ PLOG/ 20 6.266E42 -08.850 66507.0/ PLOG/ 50 6.266E42 -07.850 66507.0/ PLOG/ 100.0 9.078E39 -07.875 66229.0/ CH3NO2=HCNO+H2O 4.45E41 -10.11 66464 ! This work 5 Torr VARIFLEX PLOG / 0.0066 4.45E+41 -10.11 66464/ PLOG / 0.1 1.66E+39 -9.00 67452/ PLOG / 1 1.83E+38 -8.30 69462/ PLOG / 10 2.22E+36 -7.33 71024/ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! CH3NO2+H=CH3+HNO2 3.3E12 0.000 3730 ! ! Ko T Fontijn A JPC 95:3984-3987 1991 ! Thomsen EL Nielsen OJ Egsgaard H Chem Phys Lett 1993, 215, 257 ! K Zhang Y Li T Yuan J Cai P Glarborg F Qi PCI 33 (2011) 407-414 (change products) ! CH3NO2+H=CH3NO+OH 1.4E12 0.000 3730 ! ! Ko T Fontijn A JPC 95:3984-3987 1991 ! Thomsen EL Nielsen OJ Egsgaard H Chem Phys Lett 1993, 215, 257 ! CH3NO2+H=CH2NO2+H2 4.9E13 0.000 9220 ! 0.5 C2H6+H ! K Zhang Y Li T Yuan J Cai P Glarborg F Qi PCI 33 (2011) 407-414 ! CH3NO2+O=CH2NO2+OH 1.5E13 0.000 5350 ! ! Sutter LF Thrush BA J Chem Soc Faraday Trans 1 1997, 73, 2025 ! ! CH3NO2+OH=CH3OH+NO2 2.0E10 0.000 -1000 ! GLA/BEN99 GLA/BEN99 1 atm ! CH3NO2+OH=CH3OH+NO2 2.0E09 0.000 -1000 ! GLA/BEN99 GLA/BEN99 0.1 atm ! CH3NO2+OH=CH2NO2+H2O 5.0E05 2.000 1000 ! ! Glarborg P Bendtsen AB Miller JA IJCK 31:591-602 1999 ! JAM est ! CH3NO2+HO2=CH2NO2+H2O2 3.0E12 0.000 23000 ! ! Glarborg P Bendtsen AB Miller JA IJCK 31:591-602 1999 ! est A factor, Ea = endothermicity+3kcal (as CH3OH+HO2) ! CH3NO2+O2=CH2NO2+HO2 2.0E13 0.000 57000 ! ! Glarborg P Bendtsen AB Miller JA IJCK 31:591-602 1999 ! est A factor as CH3OH+O2, Ea = endothermicity ! CH3NO2+CH3=CH2NO2+CH4 5.5E-01 4.000 8300 ! ! Glarborg P Bendtsen AB Miller JA IJCK 31:591-602 1999 ! est C2H6+CH3 ! CH3NO2+CH3O=CH2NO2+CH3OH 3.0E11 0.000 7000 ! ! Glarborg P Bendtsen AB Miller JA IJCK 31:591-602 1999 ! CH3NO2+NO2=CH2NO2+HONO 3.0E11 0.000 32000 ! ! Glarborg P Bendtsen AB Miller JA IJCK 31:591-602 1999 ! ! CH2NO2=CH2O+NO 1.0E13 0.000 36000 ! 1 atm PLOG /0.05 5.0E11 0.000 36000./ PLOG /1.0 1.0E13 0.000 36000./ ! JC Tricot A Perche M Lucquin CF 40 (1981) 269291 ! K Zhang Y Li T Yuan J Cai P Glarborg F Qi PCI 33 (2011) 407-414 ! CH2NO2+H=CH3+NO2 5.0E13 0.000 0 ! ! Glarborg P Bendtsen AB Miller JA IJCK 31:591-602 1999 ! CH2NO2+O=CH2O+NO2 5.0E13 0.000 0 ! ! Glarborg P Bendtsen AB Miller JA IJCK 31:591-602 1999 ! CH2NO2+OH=CH2OH+NO2 1.0E13 0.000 0 ! ! Glarborg P Bendtsen AB Miller JA IJCK 31:591-602 1999 ! CH2NO2+OH=CH2O+HONO 1.0E13 0.000 0 ! ! Glarborg P Bendtsen AB Miller JA IJCK 31:591-602 1999 ! CH2NO2+CH3=C2H5+NO2 5.0E13 0.000 0 ! ! K Zhang Y Li T Yuan J Cai P Glarborg F Qi PCI 33 (2011) 407-414 ! ! !!ABS_ ANALOGY TO CH3NO2(+M) = CH3+NO2(+M) C2H5NO2=C2H5+NO2 2.68E+50 -11.48 71011 ! This work 5 Torr, 760 Torr VARIFLEX, 30, 60, 120 Torr, HPL, from JPCA 2015, 119, 7872-7893 PLOG / 0.0066 2.68E+50 -11.48 71011/ PLOG / 0.0394 1.04E+48 -10.68 67928/ PLOG / 0.0788 1.19E+48 -10.60 67175/ PLOG / 0.1 3.78E+50 -11.15 72239/ PLOG / 0.1575 9.51E+47 -10.47 66940/ PLOG / 1 2.93E49 -10.52 73097/ PLOG / 10 1.39E+46 -9.27 73087/ PLOG / 100 5.22E+21 -1.56 61309/ !C2H5NO2(+M)=C2H5+NO2(+M) 1.8E+16 0.0 59500.0 ! 1.8E+16 0.0 58500.0 ! LOw /1.3E+17 0.0 42000./ !!!AR / 0.700 /! !!C2H5NO2=C2H5+NO2 2.2E66 -15.49 76756 ! 1 atm !PLOG / 0.01 3.0E62 -15.03 71312/ !PLOG / 0.046 8.9E64 -15.52 73513/ !PLOG / 0.1 5.6E65 -15.64 74502/ !PLOG / 1 2.2E66 -15.49 76756/ !PLOG / 10 8.6E63 -14.48 77543/ ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! !!C2H5NO2=C2H4+HNO2 6.9E67 -16.52 71461 ! 1 atm !!PLOG / 0.01 2.8E80 -20.74 74131/ !!PLOG / 0.046 1.1E77 -19.55 73632/ !!PLOG / 0.1 9.7E74 -18.87 73231/ !!PLOG / 1 6.9E67 -16.52 71461/ !!PLOG / 10 1.0E59 -13.71 68719/ ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! !!C2H5NO2=CH2CHNO+H2O 8.9E51 -20.019 92377 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! !C2H5NO2=CH3CNO+H2O 1.1E48 -18.364 85601 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! C2H5NO2=CH3CH2ONO 2.1E10 1.000 60660 ! ! Q Wang D Ng MS Mannan, Ind. Eng. Chem. Res. 48 (2009) 87458751 ! C2H5NO2+H=CH2CH2NO2+H2 9.8E13 0.000 9220 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! est C2H6+H ! C2H5NO2+H=CH3CHNO2+H2 2.6E07 1.650 2827 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! est C2H5OH+H ! C2H5NO2+H=C2H5NO+OH 1.4E12 0.000 3730 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! est CH3NO2+H ! C2H5NO2+O=CH2CH2NO2+OH 1.1E-07 6.500 274 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! est C2H6+O ! C2H5NO2+O=CH3CHNO2+OH 1.9E07 1.850 1824 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! est C2H5OH+O ! C2H5NO2+OH=CH2CH2NO2+H2O 9.2E06 2.000 990 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! est C2H6+OH ! C2H5NO2+OH=CH3CHNO2+H2O 4.6E11 0.150 0 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! est C2H5OH+OH ! C2H5NO2+OH=C2H5OH+NO2 2.0E10 0.000 -1000 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! est CH3NO2+OH=CH3OH+NO2 ! C2H5NO2+HO2=CH2CH2NO2+H2O2 1.1E05 2.500 16850 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! est C2H6+HO2 ! C2H5NO2+HO2=CH3CHNO2+H2O2 8.2E03 2.550 10750 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! est C2H5OH+HO2 ! C2H5NO2+O2=CH2CH2NO2+HO2 7.3E05 2.500 49160 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! est C2H6+O2 ! C2H5NO2+CH3=CH2CH2NO2+CH4 2.2E02 3.180 9622 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! est C2H5OH+CH3 ! C2H5NO2+CH3=CH3CHNO2+CH4 7.3E02 2.990 7948 ! ! K Zhang L Zhang M Xie LI Ye F Zhang P Glarborg F Qi; Proc Combust Inst 34 (2013) 617-624 ! est C2H5OH+CH3 ! C2H4+NO2=CH2CH2NO2 9.4E11 0.000 14000 ! ! JL Sprung H Akimoto JN Pitts J Am Chem Soc 96 (1974) 6549-6554 ! CH3CHNO2=C2H4+NO2 2.0E13 0.00 22000 ! ! J Gimnez-Lpez MU Alzueta CL Rasmussen P Marshall P Glarborg; PCI 33 (2011) 449-457 ! est CH3CH->C2H4 ! ! CH3O+NO(+M)=CH3ONO(+M) 6.0E14 -0.600 0 ! LOW /8.14E25 -2.8 0/ ! TROE /1.0 1E-30 900 1E30/ ! ! Caralp F Rayez M-T Forst W Gomez N Delcroix B Fittschen C Devolder P JCSFT 94:3321-3330 1998 ! CH3ONO+H=CH3OH+NO 1.2E11 0.000 1900 ! ! Moortgat GK Slemr F Warneck P IJCK 9:249 1977 ! CH3ONO+H=CH2O+H2+NO 1.4E11 0.000 1900 ! ! Moortgat GK Slemr F Warneck P IJCK 9:249 1977 ! CH3ONO+O=CH3O+NO2 1.4E13 0.000 5210 ! ! Davidson JA Thrush BA JCS-FT I 71:2413 1975 ! CH3ONO+OH=CH3OH+NO2 6.0E13 0.000 3505 ! ! Nielsen OJ Sidebottom HW Donlon M Treacy J IJCK 23:1095-1109 1991 ! ! C2H5O+NO(+M)=CH3CH2ONO(+M) 1.2E13 0.000 -143 ! LOW /9.43E19 0 0/ ! TROE /0.6 1E-30 1E30 1E30/ ! ! Dale V Ray A Vassalli I Poulet G Le Bras G IJCK 27:1121-1133 1995 ! Fittschen C Frenzel A Imrik K Devolder P IJCK 31:860-866 1999 ! Atkinson R Baulch DL Cox RA Crowley JN Hampson RF Hynes RG Jenkin ME Rossi MJ Troe JACP 6:3625-4055 2006 ! CH3CH2ONO+OH=C2H5OH+NO2 1.6E14 0.000 3505 ! ! Nielsen OJ Sidebottom HW Donlon M Treacy J Int. J. Chem. Kinet. 23 1095-1109 1991 ! ! CH3O+NO2(+M)=CH3ONO2(+M) 2.2E15 -0.880 0 ! LOW /2.911E23 -1.74 0/ ! TROE /0.6 1E-30 1E30 1E30/ ! ! Martnez E Albaladejo J Jimnez E Notario A de Mera D 2000 ! CH3ONO2+H=CH3O+HONO 1.0E12 0.000 0 ! ! Glarborg P Bendtsen AB Miller JA IJCK 31:591-602 1999 ! CH3ONO2+O=CH3O+NO3 1.5E13 0.000 5260 ! ! Salter LF Thrush BA JCSFT 1, 1098, 1977 ! CH3ONO2+OH=CH3O+HONO2 4.9E11 0.000 2027 ! ! Talukdar RK Herndon SC Burkholder JB Roberts JM Ravishankara AR JCSFT 93:2787-2796 1997 ! ! C2H5O+NO2(+M)=CH3CH2ONO2(+M) 5.1E15 -1.000 0 ! LOW /5.88E30 -4.0 0/ ! TROE /0.6 1E-30 1E30 1E30/ ! Fc=0.6 ! DeMore WB Sander SP Golden DM Hampson RF Kurylo MJ Howard CJ Ravishankara AR Kolb CE Molina MJ JPL Pub. 97-4 1997 ! CH3CH2ONO2+OH=C2H5O+HONO2 2.2E12 0.000 2140 ! RAS/GLA08d TAL/RAV97 DUPLICATE ! CH3CH2ONO2+OH=C2H5O+HONO2 3.2E10 0.000 -250 ! DUPLICATE ! ! Talukdar RK Herndon SC Burkholder JB Roberts JM Ravishankara AR J Chem Soc Faraday Trans 93 2787-2796 1997 ! ! ! ***************************************************************************** ! Amino hydrocarbon subset * ! ***************************************************************************** ! CH3+NH2=CH3NH2 5.1E52 -11.990 16790 ! 1 atm PLOG /0.1 1.3E54 -12.720 15608./ PLOG /1.0 5.1E52 -11.990 16790./ PLOG /10. 1.6E47 -10.150 15687./ ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! !# CH3+NH2(+M)=CH3NH2(+M) 7.2E12 0.420 0 ! JODGRO95 ! LOW /2.2E30 -3.85 0/ ! ! !CH3NH2+M=CHNH2+H2+M 1.3E14 0.000 82560 ! ! Zhang RQ Han KL Zhu RS Lee CS Lee ST CPL 321:101-105 2000 ! CH3NH2+M=CH2NH+H2+M 2.4E13 0.000 107260 ! ! Zhang RQ Han KL Zhu RS Lee CS Lee ST CPL 321:101-105 2000 ! !CH3NH2+M=CH3N+H2+M 9.8E14 0.000 117550 ! ! Zhang RQ Han KL Zhu RS Lee CS Lee ST CPL 321:101-105 2000 ! CH3NH2+H=CH2NH2+H2 5.6E08 1.500 5464 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NH2+H=CH3NH+H2 4.8E08 1.500 9706 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NH2+O=CH2NH2+OH 4.0E08 1.500 5196 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NH2+O=CH3NH+OH 3.3E08 1.500 6348 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NH2+OH=CH2NH2+H2O 1.0E13 0.000 0 ! ! SA Carl JN Crowley, J. Chem. Phys. A 102 (1998) 8130-8142 ! CH3NH2+OH=CH3NH+H2O 2.4E06 2.000 447 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NH2+CH3=CH2NH2+CH4 1.5E06 1.870 9170 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NH2+CH3=CH3NH+CH4 1.6E06 1.870 8842 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NH2+NH2=CH2NH2+NH3 2.8E06 1.940 5494 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NH2+NH2=CH3NH+NH3 1.8E06 1.940 7143 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3+NH2=CH2NH2+H 1.4E14 -0.430 11107 ! 1 atm PLOG /0.1 1.1E13 -0.130 9905./ PLOG /1.0 1.4E14 -0.430 11107./ PLOG /10. 7.4E12 0.000 12071./ ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3+NH2=CH3NH+H 4.4E13 -0.310 16641 ! 1 atm PLOG /0.1 1.2E13 -0.150 16144./ PLOG /1.0 4.4E13 -0.310 16641./ PLOG /10. 1.4E14 -0.420 17863./ ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3+NH2=CH2NH+H2 4.8E11 -0.200 19403 ! 1 atm PLOG /0.1 2.1E11 -0.100 19095./ PLOG /1.0 4.8E11 -0.200 19403./ PLOG /10. 2.9E12 -0.400 20506./ ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH2=CH2NH+H 2.4E48 -10.820 52040 ! 1 atm PLOG /0.1 1.1E45 -10.240 47817./ PLOG /1.0 2.4E48 -10.820 52040./ PLOG /10. 3.2E46 -9.950 53530./ ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH2+H=CH2NH+H2 4.8E08 1.500 -894 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH2+O=CH2O+NH2 7.0E13 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH2+O=CH2NH+OH 3.3E08 1.500 -894 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH2+OH=CH2OH+NH2 4.0E13 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH2+OH=CH2NH+H2O 2.4E06 2.000 -1192 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! !CH2NH2+O2=NH2CH2O+O 6.0E18 -1.590 30192 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH2+O2=CH2NH+HO2 1.0E22 -3.090 6756 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH2+CH3=C2H5+NH2 2.0E13 0.000 2702 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH2+CH3=CH2NH+CH4 1.6E06 1.870 -626 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NH=CH2NH+H 1.3E42 -9.240 41340 ! 1 atm PLOG /0.1 1.6E36 -7.920 36342./ PLOG /1.0 1.3E42 -9.240 41340./ PLOG /10. 2.3E44 -9.510 45244./ ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NH+H=CH2NH+H2 7.2E08 1.500 -894 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NH+O=CH2NH+OH 5.0E08 1.500 -894 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NH+OH=CH2NH+H2O 3.6E06 2.000 -1192 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH3NH+CH3=CH2NH+CH4 2.4E06 1.870 -1113 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH+H=H2CN+H2 2.4E08 1.500 7322 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH+H=HCNH+H2 3.0E08 1.500 6130 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH+O=H2CN+OH 1.7E08 1.500 4630 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH+O=HCNH+OH 2.2E08 1.500 5404 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH+O=CH2O+NH 1.7E06 2.080 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH+OH=H2CN+H2O 1.2E06 2.000 -89 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH+OH=HCNH+H2O 2.4E06 2.000 457 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH+CH3=H2CN+CH4 8.2E05 1.870 7123 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH+CH3=HCNH+CH4 5.3E05 1.870 9687 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH+NH2=H2CN+NH3 9.2E05 1.940 4441 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! CH2NH+NH2=HCNH+NH3 1.8E06 1.940 6090 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2CN=HCN+H 6.0E31 -6.460 32110 ! 1 atm PLOG /0.1 1.3E29 -6.030 29894./ PLOG /1.0 6.0E31 -6.460 32110./ PLOG /10. 3.5E29 -5.460 32547./ ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2CN+H=HCN+H2 2.4E08 1.500 -894 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2CN+O=HCN+OH 1.7E08 1.500 -894 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2CN+OH=HCN+H2O 1.5E19 -2.180 2166 ! 1 atm PLOG /0.1 2.1E17 -1.680 318./ PLOG /1.0 1.5E19 -2.180 2166./ PLOG /10. 9.5E21 -2.910 5633./ DUPLICATE H2CN+OH=HCN+H2O 1.2E06 2.000 -1192 ! 1 atm PLOG /0.1 1.2E06 2.000 -1192./ PLOG /1.0 1.2E06 2.000 -1192./ PLOG /10. 1.2E06 2.000 -1192./ DUPLICATE ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2CN+O2=CH2O+NO 3.0E12 0.000 5961 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2CN+NH2=HCN+NH3 9.2E05 1.940 -1152 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! H2CN+NH=HCN+NH2 1.7E08 1.500 -894 ! ! est H2CN+O ! H2CN+N=CH2+N2 2.0E13 0.000 0 ! ! JAM est ! HCNH=HCN+H 6.1E28 -5.690 24271 ! 1 atm PLOG /0.1 7.7E25 -5.200 21986./ PLOG /1.0 6.1E28 -5.690 24271./ PLOG /10. 6.2E26 -4.770 24818./ ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HCNH+H=H2CN+H 2.0E13 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HCNH+H=HCN+H2 2.4E08 1.500 -894 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HCNH+O=HNCO+H 7.0E13 0.000 0 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HCNH+O=HCN+OH 1.7E08 1.500 -894 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HCNH+OH=HCN+H2O 1.2E06 2.000 -1192 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! HCNH+CH3=HCN+CH4 8.2E05 1.870 -1113 ! ! Dean AM Bozzelli JW (Gardiner WC) Gas Phase Combustion Chemistry, Springer 2000 ! ! CH3CH2NH2=C2H4+NH3 6.2E67 -15.944 99348 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! 0.04 bar, 1000-2500 K ! C2H5+NH2(+M)=CH3CH2NH2(+M) 7.2E12 0.420 0 ! LOW /2.2E30 -3.85 0/ ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3+nh2 ! CH3CHNH2+H=CH3CH2NH2 1.7E13 0.220 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est i-c3h7+h ! CH2CH2NH2+H=CH3CH2NH2 5.4E13 0.160 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h5+h ! CH3CH2NH2+H=CH2CH2NH2+H2 1.2E07 1.800 5100 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est C2H5OH+h ! CH3CH2NH2+H=CH3CHNH2+H2 2.6E07 1.650 2830 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est C2H5OH+h ! CH3CH2NH2+H=CH3CH2NH+H2 4.8E08 1.500 9700 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+h ! CH3CH2NH2+O=CH2CH2NH2+OH 9.4E07 1.700 5460 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est C2H5OH+o ! CH3CH2NH2+O=CH3CHNH2+OH 6.8E12 0.000 1275 ! ! R Atkinson JN Pitts Jr J Chem Phys 68 (1978) 911915 (ktot) ! CH3CH2NH2+O=CH3CH2NH+OH 3.3E08 1.500 6348 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+o ! CH3CH2NH2+OH=CH2CH2NH2+H2O 1.6E12 0.000 1300 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est C2H5OH+oh ! CH3CH2NH2+OH=CH3CHNH2+H2O 1.4E13 0.000 0 ! ! SA Carl JN Crowley JPCA 102 (1998) 81318141 (products) ! CH3CH2NH2+OH=CH3CH2NH+H2O 2.4E06 2.000 447 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+oh - minor ch in agr with GALALV08 theory ! CH3CH2NH2+HO2=CH2CH2NH2+H2O2 1.2E04 2.550 15750 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est C2H5OH+ho2 ! CH3CH2NH2+HO2=CH3CHNH2+H2O2 8.2E03 2.550 10750 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est C2H5OH+ho2 ! CH3CH2NH2+CH3=CH2CH2NH2+CH4 2.2E02 3.180 9620 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est C2H5OH+ch3 ! CH3CH2NH2+CH3=CH3CHNH2+CH4 7.3E02 2.990 7950 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est C2H5OH+ch3 ! CH3CH2NH2+CH3=CH3CH2NH+CH4 1.6E06 1.870 8842 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+ch3 ! CH3CH2NH2+NH2=CH2CH2NH2+NH3 2.2E02 3.180 9620 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est C2H5OH+ch3 ! CH3CH2NH2+NH2=CH3CHNH2+NH3 7.3E02 2.990 7950 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est C2H5OH+ch3 ! CH3CH2NH2+NH2=CH3CH2NH+NH3 1.8E06 1.940 7140 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+nh2 ! C2H4+NH2=CH2CH2NH2 1.2E11 0.000 3955 ! ! P.V. Khe, R. Lesclaux, J. Phys. Chem. 83 (1979) 1119-1122 (addition, close to hpl) ! CH2CH2NH2+H=CH2CHNH2+H2 1.8E12 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est n-c3h7 ! CH2CH2NH2+O=CH2O+CH2NH2 9.6E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est n-c3h7 ! CH2CH2NH2+OH=CH2CHNH2+H2O 2.4E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est n-c3h7 ! CH2CH2NH2+HO2=>CH2O+OH+CH2NH2 2.4E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est n-c3h7 ! CH2CH2NH2+O2=CH2CHNH2+HO2 3.7E16 -1.630 3418 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est n-c3h7 ! CH2CH2NH2+HCO=CH3CH2NH2+CO 6.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est n-c3h7 ! CH2CH2NH2+CH3=CH2CHNH2+CH4 1.2E13 -0.320 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est n-c3h7 ! CH2CHNH2+H(+M)=CH3CHNH2(+M) 1.4E09 1.463 1355 ! LOW /2.0E39 -6.642 5769/ ! TROE /-0.569 299 9147 152.4/ ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h4+h(+m) ! CH3CHNH2=CH3CHNH+H 1.1E45 -10.240 47817 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh2 ! CH3CHNH2+H=CH2CHNH2+H2 4.9E08 1.700 588 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3choh ! CH3CHNH2+H=CH3+CH2NH2 8.4E16 -0.891 2903 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3choh ! CH3CHNH2+H=C2H4+NH3 4.7E21 -3.020 2845 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3choh ! CH3CHNH2+H=C2H5+NH2 2.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est i-c3h7 ! CH3CHNH2+O=CH3+H2NCHO 4.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est i-c3h7 ! CH3CHNH2+O=CH2CHNH2+OH 2.5E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est i-c3h7 ! CH3CHNH2+OH=CH2CHNH2+H2O 2.4E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est i-c3h7 ! CH3CHNH2+HO2=>CH3+OH+H2NCHO 2.4E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est i-c3h7 ! CH3CHNH2+O2=CH2CHNH2+HO2 6.7E20 -3.020 2504 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est i-c3h7 ! CH3CHNH2+HCO=CH3CH2NH2+CO 1.2E14 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est i-c3h7 ! CH3CHNH2+CH3=CH2CHNH2+CH4 1.8E13 0.000 -769 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est i-c3h7 ! CH3CH2NH=CH2NH+CH3 1.9E10 0.000 23500 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3ch2o, 0.04 bar, Ea+8 ! CH3CH2NH=CH3CHNH+H 1.6E36 -7.920 36342 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh ! CH3CH2NH+H=CH3+CH2NH2 1.4E12 0.701 346 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3ch2o+h ! CH3CH2NH+H=CH3CHNH+H2 7.2E08 1.500 -894 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh+h ! CH3CH2NH+O=CH3CHNH+OH 5.0E08 1.500 -894 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh+o ! CH3CH2NH+OH=CH3CHNH+H2O 3.6E06 2.000 -1192 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh+oh ! CH3CH2NH+CH3=CH3CHNH+CH4 2.4E06 1.870 -1113 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh+ch3 ! CHCHNH2+H(+M)=CH2CHNH2(+M) 3.9E13 0.200 0 ! LOW /2.10E24 -1.3 0/ ! TROE /0.5 1E-30 1E30 1E30/ ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h3+h(+m) ! CH2CNH2+H(+M)=CH2CHNH2(+M) 3.9E13 0.200 0 ! LOW /2.10E24 -1.3 0/ ! TROE /0.5 1E-30 1E30 1E30/ ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h3+h(+m) ! CH2CHNH2+H=CHCHNH2+H2 2.4E02 3.630 11266 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h4+h ! CH2CHNH2+H=CH2CNH2+H2 2.4E02 3.630 11266 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h4+h ! CH2CHNH2+H=CH2CHNH+H2 4.8E08 1.500 9700 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+h ! CH2CHNH2+O=CH3+H2NCO 3.9E12 0.000 1494 ! DUPLICATE ! CH2CHNH2+O=CH3+H2NCO 6.2E13 0.000 6855 ! DUPLICATE ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h4+o ! CH2CHNH2+O=CH2CHNH+OH 3.3E08 1.500 6348 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+o ! CH2CHNH2+OH=CHCHNH2+H2O 1.3E-1 4.200 -860 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h4+oh ! CH2CHNH2+OH=CH2CNH2+H2O 1.3E-1 4.200 -860 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h4+oh ! CH2CHNH2+OH=CH2CHNH+H2O 2.4E06 2.000 447 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+oh ! CH2CHNH2+CH3=CHCHNH2+CH4 6.0E07 1.560 16630 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h4+ch3 ! CH2CHNH2+CH3=CH2CNH2+CH4 6.0E07 1.560 16630 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h4+ch3 ! CH2CHNH2+CH3=CH2CHNH+CH4 1.6E06 1.870 8842 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+ch3 ! CH2CHNH2+NH2=CHCHNH2+NH3 5.3E12 0.000 10274 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h4+nh2 ! CH2CHNH2+NH2=CH2CNH2+NH3 5.3E12 0.000 10274 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h4+nh2 ! CH2CHNH2+NH2=CH2CHNH+NH3 1.8E06 1.940 7143 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+nh2 ! CH3CHNH=CH2CHNH2 5.0E18 -2.4965 67995 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! 0.04 bar, 1300-3000 K ! CH2CHNH+H=CH3CHNH 5.8E13 0.180 -125 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2chch2+h ! CH3+HCNH=CH3CHNH 1.8E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3+hco ! CH3CHNH+H=CH2CHNH2+H 3.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH3CHNH+H=CH3CNH+H2 4.7E13 -0.350 3000 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3hco+h ! CH3CHNH+H=CH2CHNH+H2 1.9E12 0.400 5359 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3hco+h ! CH3CHNH+H=CH3CHN+H2 2.4E08 1.500 7322 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+h ! CH3CHNH+O=CH3CNH+OH 1.8E18 -1.900 2975 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3hco+o ! CH3CHNH+O=CH2CHNH+OH 3.7E13 -0.200 3556 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3hco+o ! CH3CHNH+O=CH3CHN+OH 1.7E08 1.500 4630 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+o ! CH3CHNH+OH=CH3CNH+H2O 2.4E11 0.300 -1000 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3hco+oh ! CH3CHNH+OH=CH2CHNH+H2O 3.0E13 -0.600 800 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3hco+oh ! CH3CHNH+OH=CH3CHN+H2O 1.2E06 2.000 -89 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+oh ! CH3CHNH+CH3=CH3CNH+CH4 3.9E-07 5.800 2200 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3hco+ch3 ! CH3CHNH+CH3=CH2CHNH+CH4 2.5E01 3.150 5727 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3hco+ch3 ! CH3CHNH+CH3=CH3CHN+CH4 8.2E05 1.870 7123 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+ch3 ! CH3CHNH+NH2=CH3CHN+NH3 9.2E05 1.940 4441 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+nh2 ! NH2+C2H2=CHCHNH2 7.8E-18 8.310 7430 ! ! L.V. Moskaleva, M.C. Lin, J. Phys. Chem. A 102 (1998) 46874693 ktot(350mbar) ! CHCNH2+H(+M)=CHCHNH2(+M) 1.7E10 1.266 2709 ! LOW /6.3E31 -4.664 3780 / ! TROE /0.7878 -10212 1.E30 / ! H2/2/ CO/2/ CO2/3/ H2O/5/ ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h2+h(+m) ! CHCHNH2+H=CHCNH2+H2 4.5E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h3+h ! ! CHCHNH2+O=OCCHNH2+H 3.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h3+o ! CHCHNH2+OH=CHCNH2+H2O 2.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h3+oh ! CHCHNH2+O2=CHOCHO+NH2 4.0E12 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est chchoh+o2 ! CHCHNH2+CH3=CHCNH2+CH4 2.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h3+ch3 ! CHCNH2+H(+M)=CH2CNH2(+M) 1.7E10 1.266 2709 ! LOW /6.3E31 -4.664 3780 / ! TROE /0.7878 -10212 1.E30 / ! H2/2/ CO/2/ CO2/3/ H2O/5/ ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h2+h(+m) ! CH2CNH2+H=CHCNH2+H2 4.5E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h3+h ! CH2CNH2+O=CH2CO+NH2 3.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h3+o ! CH2CNH2+OH=CHCNH2+H2O 2.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h3+oh ! CH2CNH2+O2=CHOCHO+NH2 4.0E12 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est chchoh+o2 ! CH2CNH2+CH3=CHCNH2+CH4 2.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h3+ch3 ! CH2CHNH+H=CH3+HCNH 1.0E14 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2cho+h ! CH2CHNH+H=CH3CNH+H 3.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2cho+h ! CH2CHNH+H=CH2CNH+H2 2.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2cho+h ! CH2CHNH+O=CH2CNH+OH 2.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2cho+o ! CH2CHNH+OH=CH2CNH+H2O 2.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2cho+oh ! CH2CHNH+OH=CH2OH+HCNH 1.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2cho+oh ! CH2CHNH+O2=CH2O+CO+NH2 5.7E17 -1.757 11067 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2cho+o2 (1 atm) ! CH3CNH=CH3+HNC 6.5E18 -2.520 33000 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3co; Ea+17 (1 atm) ! CH3CNH=CH3CN+H 7.7E25 -5.200 24000 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est hcnh; Ea+2 0.1 atm ! CH3CNH+H=CH3+HCNH 2.1E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3co+h ! CH3CNH+H=CH2CNH+H2 1.2E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3co+h ! CH3CNH+H=CH3CN+H2 2.4E08 1.500 -894 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est hcnh+h ! CH3CNH+O=CH3+HNCO 1.6E14 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3co+o ! CH3CNH+O=CH2CNH+OH 5.3E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3co+o ! CH3CNH+O=CH3CN+OH 1.7E08 1.500 -894 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est hcnh+o ! CH3CNH+OH=CH2CNH+H2O 1.2E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3co+oh ! CH3CNH+OH=CH3CN+H2O 1.2E06 2.000 -1192 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est hcnh+oh ! CH3CNH+O2=CH2O+CO+NH2 1.9E12 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3co+o2 ! CH3CNH+CH3=CH2CNH+CH4 5.3E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3co+ch3 ! CH3CNH+CH3=CH3CN+CH4 8.2E05 1.870 -1113 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est hcnh+ch3 ! CH3+HCN=CH3CHN 1.0E12 0.000 9900 ! ! B Wang H Hou Y Gu J Phys Chem A 105 (2001) 156-164 ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH3CHN+H=CH3CN+H2 2.4E08 1.500 -894 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est h2cn+h ! CH3CHN+H=CH2CHN+H2 9.0E13 0.000 15100 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3+h ! CH2CHN(S)+H2=CH3CHN+H 7.2E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2(s)+h2 ! CH3CHN+O=CH3CN+OH 1.7E08 1.500 -894 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est h2cn+o ! CH3CHN+OH=CH3CN+H2O 1.2E06 2.000 -1192 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est h2cn+oh ! CH3CHN+OH=CH2CHN+H2O 1.1E03 3.000 2780 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3+oh ! CH3CHN+OH=CH2CHN(S)+H2O 4.4E13 -0.3485 -727 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3+oh ! CH3CHN+NH2=CH3CN+NH3 9.2E05 1.940 -1152 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est h2cn+nh2 ! CHCNH2+H=CHCNH+H2 4.8E08 1.500 9706 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+h ! CHCNH2+O=CHCNH+OH 3.3E08 1.500 6348 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+o ! CHCNH2+O=HCCO+NH2 1.4E07 2.000 1900 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h2+o ! CHCNH2+OH=CHCNH+H2O 2.0E12 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+oh ! CHCNH2+CH3=CHCNH+CH4 1.6E06 1.870 8842 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+ch3 ! CHCNH2+NH2=CHCNH+NH3 1.8E06 1.940 7143 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+nh2 ! CH2CNH=CH3CN 2.5E13 0.000 70300 ! ! A. Doughty, G.B. Bacskay, J.C. Mackie, J. Phys. Chem. 98 (1994) 13546-13555 ! CH2CNH+H=CH3CN+H 3.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH2CNH+H=CH3+HNC 3.3E10 0.851 2840 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2co+h ! CH2CNH+H=CHCNH+H2 3.0E07 2.000 10000 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2co+h ! CH2CNH+H=CH2CN+H2 2.4E08 1.500 7322 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+h ! CH2CNH+O=CH2+HNCO 1.8E12 0.000 1350 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2co+o ! CH2CNH+O=CHCNH+OH 2.0E07 2.000 10000 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2co+o ! CH2CNH+O=CH2CN+OH 1.7E08 1.500 4630 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+o ! CH2CNH+OH=CH2OH+HNC 1.0E12 0.000 -1013 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2co+oh ! CH2CNH+OH=CH3+HNCO 6.7E11 0.000 -1013 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2co+oh ! CH2CNH+OH=CHCNH+H2O 1.0E07 2.000 3000 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2co+oh ! CH2CNH+OH=CH2CN+H2O 1.2E06 2.000 -89 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+oh ! CH2CNH+CH3=CH2CN+CH4 8.2E05 1.870 7123 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+ch3 ! CH2CNH+NH2=CH2CN+NH3 9.2E05 1.940 4441 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+nh2 ! CH2CHN+H=CH3+HCN 1.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH2CHN+O=CH2O+HCN 5.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH2CHN+O2=CH2O+HNCO 1.0E12 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH2CHN(S)+M=CH2CHN+M 1.0E13 0.000 0 ! H/0/ ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2(s) ! CH2CHN(S)+H=CH2CHN+H 1.0E14 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2(s) ! CH2CHN(S)+H=CH3+HCN 3.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH2CHN(S)=C-C2H3N 3.0E13 0.000 4000 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH2CHN(S)=CH3CN 3.0E13 0.000 8000 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH2CHN(S)+O=>HCO+HCN+H 3.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH2CHN(S)+OH=>CH2O+HCN+H 3.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! C-C2H3N=CH3CN 4.7E13 0.000 41500 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! C-C2H3N+H=CH2NCH2 9.8E09 1.212 1969 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! C-C2H3N+H=CH2CHNH 1.1E10 1.229 2422 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! C-C2H3N+O=>H2CN+HCO 1.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! C-C2H3N+O=>C2H3+NO 1.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! C-C2H3N+OH=>H2CN+CH2O 5.0E12 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CHCNH+H=CH2+HNC 1.5E14 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est hcco+h ! CHCNH+O=H+CO+HNC 1.0E14 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est hcco+o ! CHCNH+OH=HCO+HCNH 1.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est hcco+oh ! CHCNH+O2=HNCO+HCO 4.9E12 -0.142 1150 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est hcco+o2 ! CHCNH+O2=HNC+CO+OH 1.6E11 -0.020 1020 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est hcco+o2 ! CHCNH+O2=HNC+HCO+O 2.2E02 2.690 3540 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est hcco+o2 ! H2NCHO(+M)=CO+NH3(+M) 1.0E14 0.000 75514 ! LOW / 8.3E14 0.00 49084/ ! T Kakumoto K Saito A Imamura JPC 89 (1985) 22862291 ! H2NCHO+M=HCO+NH2+M 1.4E16 0.000 72900 ! ! T Kakumoto K Saito A Imamura JPC 89 (1985) 22862291 ! H2NCHO+M=H2NCO+H+M 4.6E15 0.000 64200 ! ! T Kakumoto K Saito A Imamura JPC 89 (1985) 22862291 ! H2NCHO+H=H2NCO+H2 1.3E13 0.000 6955 ! ! EA Syrstad F Turecek JPCA 105 (2001) 1114411155 ! H2NCHO+H=HCO+NH3 1.0E13 0.000 19100 ! ! EA Syrstad F Turecek JPCA 105 (2001) 1114411155 ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! H2NCHO+O=H2NCO+OH 4.0E08 1.500 5196 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+o ! H2NCHO+OH=H2NCO+H2O 8.0E12 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+oh ! H2NCHO+CH3=H2NCO+CH4 7.0E05 2.000 9000 ! ! J.C. Boden, R.A. Back, Trans. Faraday Soc. 66 (1970) 175182 ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! H2NCHO+NH2=H2NCO+NH3 2.0E06 2.000 5000 ! ! R.A. Back, T. Yokota, Int. J. Chem. Kinet. 5 (1973) 3746 (573 K) ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! H2NCO(+M)=CO+NH2(+M) 5.9E12 0.000 25000 ! LOW / 1.0E14 0.00 21700/ ! R.A. Back, T. Yokota, Int. J. Chem. Kinet. 5 (1973) 3746 (573 K) ! H2NCO+H=HNCO+H2 3.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! H2NCO+O=HNCO+OH 3.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! H2NCO+OH=HNCO+H2O 3.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! ! CH3NHCH2+H(+M)=CH3NHCH3(+M) 5.2E17 -0.990 1580 ! LOW /1.99E41 -7.08 6685/ ! TROE /0.8422 125 2219 6882/ ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est c2h5+h(+m) ! CH3NCH3+H=CH3NHCH3 1.0E12 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH3NHCH3+H=CH3NHCH2+H2 5.6E08 1.500 5464 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+h ! CH3NHCH3+H=CH3NCH3+H2 4.8E08 1.500 9706 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+h ! CH3NHCH3+O=CH3NHCH2+OH 6.1E12 0.000 556 ! ! R. Atkinson, R.A. Perry, J.N. Pitts Jr., J. Chem. Phys. 68 (1978) 1850-1853 (overall rate) ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! CH3NHCH3+O=CH3NCH3+OH 3.0E12 0.000 556 ! ! R. Atkinson, R.A. Perry, J.N. Pitts Jr., J. Chem. Phys. 68 (1978) 1850-1853 (overall rate) ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! CH3NHCH3+OH=CH3NHCH2+H2O 2.0E13 0.000 0 ! ! S.A. Carl, J.N. Crowley, J. Phys. Chem. A 102 (1998) 8131-8141 ! A. Galano, R. Alvarez-Idaboy, J. Chem. Theory Comput. 4 (2008) 322-327 ! CH3NHCH3+OH=CH3NCH3+H2O 1.9E13 0.000 0 ! ! S.A. Carl, J.N. Crowley, J. Phys. Chem. A 102 (1998) 8131-8141 ! A. Galano, R. Alvarez-Idaboy, J. Chem. Theory Comput. 4 (2008) 322-327 ! CH3NHCH3+CH3=CH3NHCH2+CH4 1.5E06 1.870 9170 ! ch3nh2+ch3 ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+ch3 ! CH3NHCH3+CH3=CH3NCH3+CH4 1.6E06 1.870 8842 ! ch3nh2+ch3 ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+ch3 ! CH3NHCH3+NH2=CH3NHCH2+NH3 2.8E06 1.940 5494 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+nh2 ! CH3NHCH3+NH2=CH3NCH3+NH3 1.8E06 1.940 7143 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+nh2 ! CH3NHCH2=CH3+CH2NH 9.8E43 -10.302 37459 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! 0.04 bar ! CH3NHCH2=CH3NCH2+H 5.9E44 -10.314 46803 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! 0.04 bar ! CH3NHCH2+H=CH3NCH2+H2 4.8E08 1.500 -894 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh2+h ! CH3NHCH2+O=CH2O+CH3NH 7.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh2+o ! CH3NHCH2+O=CH3NCH2+OH 3.3E08 1.500 -894 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh2+o ! CH3NHCH2+OH=CH2OH+CH3NH 4.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh2+oh ! CH3NHCH2+OH=CH3NCH2+H2O 2.4E06 2.000 -1192 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh2+oh ! CH3NHCH2+CH3=C2H5+CH3NH 2.0E13 0.000 2702 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh2+ch3 ! CH3NHCH2+CH3=CH3NCH2+CH4 1.6E06 1.870 -626 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh2+ch3 ! CH3NCH3=CH3NCH2+H 1.6E35 -7.544 38425 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! 0.04 bar ! CH3NCH3+H=CH3NCH2+H2 3.2E12 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est i-c3h7 ! CH3NCH3+O=CH3NO+CH3 5.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH3NCH3+OH=CH3NCH2+H2O 2.4E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est i-c3h7 ! CH3NCH3+O2=CH3NO+CH3O 1.0E09 1.000 6000 ! ! C.R.C. Lindley, J.G. Calvert, J.H. Shaw, Chem. Phys. Lett. 67 (1979) 57-62 ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! CH3NCH3+CH3=CH3NCH2+CH4 6.0E12 0.000 0 ! ! J Seetula K Kalliorinne J Koskikallio J Photochem Photobiol A 43 (1988) 3141 ! CH2NCH2+H=CH3NCH2 5.8E13 0.180 -125 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2chch2+h ! CH3NCH2+H=CH2NCH2+H2 5.6E08 1.500 5464 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+h ! CH3NCH2+H=CH3NCH+H2 3.0E08 1.500 6130 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+h ! CH3NCH2+O=CH2NCH2+OH 4.0E08 1.500 5196 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+o ! CH3NCH2+O=CH3NCH+OH 2.2E08 1.500 5404 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+o ! CH3NCH2+OH=CH2NCH2+H2O 8.0E12 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+oh ! CH3NCH2+OH=CH3NCH+H2O 2.4E06 2.000 457 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+oh ! CH3NCH2+CH3=CH2NCH2+CH4 1.5E06 1.870 9170 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+ch3 ! CH3NCH2+CH3=CH3NCH+CH4 5.3E05 1.870 9687 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+ch3 ! CH3NCH2+NH2=CH2NCH2+NH3 2.8E06 1.940 5494 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch3nh2+nh2 ! CH3NCH2+NH2=CH3NCH+NH3 1.8E06 1.940 6090 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ch2nh+nh2 ! CH2NCH2=CH3NCH 1.3E45 -10.068 66111 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! 0.04 bar, 700-3000 K ! CH2NCH2+H=CH3+H2CN 3.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH2NCH2+O=CH2O+H2CN 3.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH2NCH2+OH=CH2OH+H2CN 2.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est ! CH3NCH=CH3+HCN 8.1E15 -2.375 14942 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! 0.04 bar ! CH3NCH+H=CH2NCH2+H 2.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est hcnh+h ! CH3NCH+O=>CH3+NCO+H 7.0E13 0.000 0 ! ! A Lucassen K Zhang J Warkentin K Moshammer P Glarborg P Marshall K Kohse-Hinghaus, CF 159 (2012) 2254-2279. ! est hcnh+h !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !UPDATED REACTIONS !#HONO/HNO2 subset HNO2 <=> HONO 2.030000e+22 -3.35 44430.0 PLOG / 0.01 3.260000e+34 -7.97 45490.0/ PLOG / 0.1 2.770000e+33 -7.58 45250.0/ PLOG / 0.316 1.930000e+32 -7.18 44940.0/ PLOG / 1.0 1.560000e+30 -6.47 44360.0/ PLOG / 3.16 2.170000e+27 -5.49 43670.0/ PLOG / 10.0 4.680000e+24 -4.52 43320.0/ PLOG / 31.6 1.140000e+23 -3.81 43640.0/ PLOG / 100.0 2.030000e+22 -3.35 44430.0/ ! H + NO2 <=> OH + NO 1.010000e+11 0.84 -1058.0 ! OH + NO <=> HONO 7.290000e+22 -3.41 2660.0 PLOG / 0.01 5.020000e+21 -4.24 898.9 / PLOG / 0.1 5.310000e+22 -4.24 1184.0/ PLOG / 0.316 1.380000e+23 -4.22 1376.0/ PLOG / 1.0 3.090000e+23 -4.17 1621.0/ PLOG / 3.16 5.450000e+23 -4.09 1911.0/ PLOG / 10.0 6.350000e+23 -3.97 2222.0/ PLOG / 31.6 3.680000e+23 -3.75 2501.0/ PLOG / 100.0 7.290000e+22 -3.41 2660.0/ ! OH + NO <=> HNO2 1.950000e+15 -1.64 6099.0 PLOG /0.01 3.160000e+18 -3.74 1405.0/ PLOG /0.1 3.030000e+18 -3.43 2618.0/ PLOG /0.316 2.230000e+18 -3.24 3248.0/ PLOG /1.0 1.430000e+18 -3.03 3899.0/ PLOG /3.16 6.910000e+17 -2.79 4535.0/ PLOG /10.0 2.040000e+17 -2.49 5125.0/ PLOG /31.6 3.070000e+16 -2.12 5648.0/ PLOG /100.0 1.950000e+15 -1.64 6099.0/ ! !# H2 + NO2 subset !#abstraction H + HONO <=> H2 + NO2 1.890000e+03 2.83 1422.7 H + HNO2 <=> H2 + NO2 2.330000e+04 2.77 -2021.9 ! H + HONO <=> NO + H2O 2.790000e+10 0.80 6146.0 PLOG / 0.01 3.910000e+09 0.99 4049.0/ PLOG / 0.1 3.930000e+09 0.99 4049.0/ PLOG / 0.316 3.970000e+09 0.99 4051.0/ PLOG / 1.0 4.300000e+09 0.98 4070.0/ PLOG / 3.16 7.040000e+09 0.92 4225.0/ PLOG / 10.0 2.600000e+10 0.76 4736.0/ PLOG / 31.6 7.910000e+10 0.64 5519.0/ PLOG / 100.0 2.790000e+10 0.80 6146.0/ HNO + OH <=> H + HONO 1.030000e+05 2.24 6951.0 PLOG / 0.01 1.060000e+03 2.76 4439.0/ PLOG / 0.1 1.090000e+03 2.75 4450.0/ PLOG / 0.316 1.180000e+03 2.74 4476.0/ PLOG / 1.0 1.480000e+03 2.72 4554.0/ PLOG / 3.16 2.710000e+03 2.64 4768.0/ PLOG / 10.0 9.670000e+03 2.49 5253.0/ PLOG / 31.6 5.310000e+04 2.29 6063.0/ PLOG / 100.0 1.030000e+05 2.24 6951.0/ ! HNO + OH <=> NO + H2O 4.180000e+10 0.51 5532.0 PLOG /0.01 5.820000e+10 0.4 3762.0/ PLOG /0.1 5.850000e+10 0.4 3763.0/ PLOG /0.316 5.920000e+10 0.4 3764.0/ PLOG /1.0 6.300000e+10 0.39 3782.0/ PLOG /3.16 9.530000e+10 0.34 3931.0/ PLOG /10.0 2.600000e+11 0.23 4413.0/ PLOG /31.6 3.830000e+11 0.2 5099.0/ PLOG /100.0 4.180000e+10 0.51 5532.0/ ! N2O+H2<=>N2+H2O 7.0E12 0.0 32500 ! NH3+OH<=>NH2+H2O 4.299E+03 2.83021 -430.80 ! Nguyen and Stanton, J Chem Phys 147, 152704 (2017), 200-2500K ! H + HNO2 <=> NO + H2O 1.270000e+10 0.91 5968.0 PLOG / 0.01 3.390000e+09 1.07 5568.0/ PLOG / 0.1 3.390000e+09 1.07 5567.0/ PLOG / 0.316 3.390000e+09 1.07 5567.0/ PLOG / 1.0 3.380000e+09 1.07 5565.0/ PLOG / 3.16 3.380000e+09 1.07 5560.0/ PLOG / 10.0 3.400000e+09 1.07 5546.0/ PLOG / 31.6 4.320000e+09 1.04 5591.0/ PLOG / 100.0 1.270000e+10 0.91 5968.0/ H + HNO2 <=> HNO + OH 1.810000e+08 1.59 6233.0 PLOG / 0.01 3.610000e+07 1.78 5565.0/ PLOG / 0.1 3.610000e+07 1.78 5566.0/ PLOG / 0.316 3.620000e+07 1.78 5567.0/ PLOG / 1.0 3.650000e+07 1.78 5570.0/ PLOG / 3.16 3.740000e+07 1.77 5580.0/ PLOG / 10.0 4.140000e+07 1.76 5617.0/ PLOG / 31.6 6.230000e+07 1.71 5770.0/ PLOG / 100.0 1.810000e+08 1.59 6233.0/ ! NH2+H(+M)=NH3(+M) 1.6E14 0.000 0 LOW /3.6E22 -1.760 0/ !Altinay, G. Macdonald, R.G. J Phys Chem A,2015, 119, 7593-7610. TROE /0.5 1E-30 1E30 1E30/ !Extrapolates fairly well to CEC94 values for reverse step ! NO+H(+M)=HNO(+M) 1.520E+15 -0.41 0.000E+00 !Tsang and Herron, JPCRD, 1991,20(4): 609-663 LOW/2.400E+14 0.206 -1.550E+03/ !IJCK,2003, 35:374-The H+NO recombination reaction over a wide temperature range TROE /0.82 1.0E-30 1.0E+30 1.0E+30 / N2/1.60/ H2O/10.0/ O2/1.5/ AR/0.75/ H2/2.0/ CO2/3.0/ !KONNOV, Combus. Flame, 2009, 156(11): 2093-2105 !N2/1.60/ taken from PECS mech ! ! NH2+HO2<=>H2NO+OH 2.5E17 -1.280 1166 ! Sumathi R, Peyerimhoff SD. Chem Phys Lett 1996;263:742-748, total rate ! NH2+NO=N2+H2O 2.6E19 -2.369 870 ! S. Song R.K. Hanson C.T. Bowman D.M. Golden Int J Chem Kinet 33 715-721, 2001 (kT) ! NH2+NO=NNH+OH 4.3E10 0.294 -866 ! S. Song R.K. Hanson C.T. Bowman D.M. Golden Int J Chem Kinet 33 715-721, 2001 (kT) ! H2NO+O2=HNO+HO2 2.3E02 2.994 16500 ! P. Glarborg, Prog. Energy Combust. Sci. 67 (2018) 31-68. !!To facilitate modeling predictions of NH3 oxidation and Thermal DeNOx at high oxygen concentrations, !! the activation energy was reduced by 2.5 kcal/mol, which is within the estimated uncertainty in the calculated barrier. !! Also for HNO, reaction with O2 is an important consumption step. For this reaction we rely on a rate constant derived from !! QRRK theory. Experimental determinations of the rate constants for both HNO + O2 and H2NO + O2 are desirable. !!H2NO+O2=HNO+HO2 2.3E02 2.994 18900 ! Y. Song, P. Marshall, P. Glarborg, Fuel 181 (2016) 358-365. ! !NH2+HO2<=>NH3+O2 9.2E05 1.94 -1152 !Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 NH2+HO2=NH3+O2 1.7E04 1.550 2027 ! Sumathi R, Peyerimhoff SD. Chem Phys Lett 1996;263:742-748 (1 atm). ! N2H2=NNH+H 1.8E40 -8.41 73320 !Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 PLOG / 0.1 5.6E36 -7.75 70340./ !Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 PLOG / 1.0 1.8E40 -8.41 73320./ !Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 PLOG /10.0 3.1E41 -8.42 76102./ !Dean and Bozzelli, In Combustion Chemistry of Nitrogen, 2000: 125-341 ! HNO+NO2<=>NO+HONO 7.847E+02 3.059 3882.4 !\AUTHOR: QW !Fuel 243 (2019) 288 297, G4//B3LYP/6 311+G(d,p) HNO+O2=NO+HO2 3.98956E+05 2.3026 14605.4 !\AUTHOR: QW !CCSDT/CBS calculation N2H3=N2H2+H 3.6E47 -10.380 69009 ! PLOG / 0.1 2.3E43 -9.55 64468.0/ PLOG / 1.0 3.6E47 -10.38 69009.0/ PLOG /10.0 1.8E45 -9.39 70141.0/ !!CH3O2+NO2=CH3O2NO2 1.38E18 -2.1 0.0E0 !! Test : ABS (Sander et al.2006) X2 BR : 0.75 !!CH3O2+NO2=CH2O+HONO2 3.68E17 -2.1 0.0E0 !! Test : ABS BR : 0.2 !CH3O2+NO2=>NO+CH3O+O2 1.0E12 0.0 0.0E0 !! author: ABS : ref. Song/faravelli et al. 2019 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !!!!!!!!!!!!! Zhao et al. !!C2H5O2+NO=C2H5O+NO2 +0.700e+12 0.0 -348 C2H5O2+NO=C2H5O+NO2 +1.400e+12 0.0 -715 !!!!!------------------------------------------------------------------------------------------- !!!!!---------------------------------------- Propane+NO coupling------------------------------- !!!!!------------------------------------------------------------------------------------------- !!!!! !********************************************************************************* !!!!RH+NO2=R+HONO C3H8+NO2=NC3H7+HONO +1.32E14 0.0 31100 !!! C3H8+NO2=IC3H7+HONO +11.6E+12 0 2.8190E+4 !!! !********************************************************************************* !********************************************************************************* !! RO2+NO=RO+NO2 !********************************************************************************* !!!!!!!!! O2QOOH+NO=NO2+OH+2HCHO+OLEFIN !!!C3H6OOH1-2O2 + NO = OH + 2CH2O + CH2 + NO2 4.70E+12 0.00 -358.00 ! ANALOGY AVEC CELLE DE L'HEPTANE !!!C3H6OOH2-1O2 + NO = OH + 2CH2O + CH2 + NO2 4.70E+12 0.00 -358.00 ! ANALOGY AVEC CELLE DE L'HEPTANE !!!C3H6OOH1-3O2 + NO = OH + 2CH2O + CH2 + NO2 4.70E+12 0.00 -358.00 ! ANALOGY AVEC CELLE DE L'HEPTANE !********************************************************************************* !********************************************************************************* !! RCHO+NO2 = R+CO+HONO/HNO2 !CH2O+NO2=HONO+HCO 1.4E-07 5.640 9220 ! ! Xu ZF Lin MC IJCK 35:184 2003 !CH2O+NO2=HNO2+HCO 1.07E-01 4.220 19850 ! ! Xu ZF Lin MC IJCK 35:184 2003 CH3CHO+NO2=CH3+CO+HONO 1.4E-07 5.640 9220 C2H5CHO+NO2=C2H5+CO+HONO 1.4E-07 5.640 9220 CH3CHO+NO2=CH3+CO+HNO2 1.07E-01 4.220 19850 C2H5CHO+NO2=C2H5+CO+HNO2 1.07E-01 4.220 19850 !********************************************************************************* !********************************************************************************* !! R+NO2 = RNO2 (ANALOGY CH3+NO2(+M)=CH3NO2(+M)) !!CH3NO2(+M)=CH3+NO2(+M) 1.8E16 0.000 58500 ! !! LOW /1.259E17 0 42000/ ! !! TROE /0.183 1E-30 1E30/ ! !! !!ABS_ ANALOGY TO CH3NO2(+M) = CH3+NO2(+M) !!NC3H7NO2= NC3H7 + NO2 2.68E+50 -11.48 71011 ! This work 5 Torr, 760 Torr VARIFLEX, 30, 60, 120 Torr, HPL, from JPCA 2015, 119, 7872-7893 !!PLOG / 0.0066 2.68E+50 -11.48 71011/ !!PLOG / 0.0394 1.04E+48 -10.68 67928/ !!PLOG / 0.0788 1.19E+48 -10.60 67175/ !!PLOG / 0.1 3.78E+50 -11.15 72239/ !!PLOG / 0.1575 9.51E+47 -10.47 66940/ !!PLOG / 1 2.93E49 -10.52 73097/ !!PLOG / 10 1.39E+46 -9.27 73087/ !!PLOG / 100 5.22E+21 -1.56 61309/ !! !!!!ABS_ ANALOGY TO CH3NO2(+M) = CH3+NO2(+M) !!IC3H7NO2= IC3H7 + NO2 2.68E+50 -11.48 71011 ! This work 5 Torr, 760 Torr VARIFLEX, 30, 60, 120 Torr, HPL, from JPCA 2015, 119, 7872-7893 !!PLOG / 0.0066 2.68E+50 -11.48 71011/ !!PLOG / 0.0394 1.04E+48 -10.68 67928/ !!PLOG / 0.0788 1.19E+48 -10.60 67175/ !!PLOG / 0.1 3.78E+50 -11.15 72239/ !!PLOG / 0.1575 9.51E+47 -10.47 66940/ !!PLOG / 1 2.93E49 -10.52 73097/ !!PLOG / 10 1.39E+46 -9.27 73087/ !!PLOG / 100 5.22E+21 -1.56 61309/ !!!!NC3H7NO2(+M)= NC3H7 + NO2(+M) 1.8E16 0.000 58500 ! !!!! LOW /1.259E17 0 42000/ ! !!!! TROE /0.183 1E-30 1E30/ !!!! ! !!!!IC3H7NO2(+M)= IC3H7 + NO2(+M) 1.8E16 0.000 58500 ! !!!! LOW /1.259E17 0 42000/ ! !!!! TROE /0.183 1E-30 1E30/ ! !!!! !********************************************************************************* !! R.OLEFIN + NO2 = R + C2H3CHO +NO (SLAGE 1991) (> C4) !********************************************************************************* !!R+NO2=RO+NO (ANALOGY N-HEPTANE OR CH3+NO2 = CH3O+NO) NC3H7+NO2=NC3H7O+NO 4.0E13 -0.2 0.0E0 ! ANALOGY CH3+NO2=CH3O+NO IC3H7+NO2=IC3H7O+NO 4.0E13 -0.2 0.0E0 ! ANALOGY CH3+NO2=CH3O+NO !********************************************************************************* !********************************************************************************* !! RH+NO=R+HNO (CH4 + NO = CH3 + HNO) NC3H7+HNO=C3H8+NO 1.5E11 0.760 348 ! IC3H7+HNO=C3H8+NO 1.5E11 0.760 348 ! !********************************************************************************* !!!------------------------- C3H8+NO COUPLING END-----------------------! !! !! !! !!!------------------------------------------------------------------------------------------- !!!---------------------------------------- Butane+NO coupling------------------------------- !!!------------------------------------------------------------------------------------------- !! !********************************************************************************* !!!!RH+NO2=R+HONO C4H10+NO2= PC4H9 +HONO 1.32E14 0.0 31100 ! 6P C4H10+NO2= SC4H9 +HONO 2.32E13 0.0 28100 ! 4S !********************************************************************************* !********************************************************************************* !! RO2+NO=RO+NO2 !********************************************************************************* !********************************************************************************* !! RCHO+NO2 = R+CO+HONO/HNO2 !CH2O+NO2=HONO+HCO 1.4E-07 5.640 9220 ! ! Xu ZF Lin MC IJCK 35:184 2003 !CH2O+NO2=HNO2+HCO 1.07E-01 4.220 19850 ! ! Xu ZF Lin MC IJCK 35:184 2003 NC3H7CHO+NO2=NC3H7+CO+HONO 1.4E-07 5.640 9220 IC3H7CHO+NO2=IC3H7+CO+HONO 1.4E-07 5.640 9220 NC3H7CHO+NO2=NC3H7+CO+HNO2 1.07E-01 4.220 19850 IC3H7CHO+NO2=IC3H7+CO+HNO2 1.07E-01 4.220 19850 !********************************************************************************* !! O2QOOH+NO=NO2+OH+2HCHO+OLEFIN !!!C4H8OOH1-2O2 + NO = OH + 2CH2O + C2H4 + NO2 4.70E+12 0.00 -358.00 ! ANALOGY AVEC CELLE DE L'HEPTANE !!!C4H8OOH1-3O2 + NO = OH + 2CH2O + C2H4 + NO2 4.70E+12 0.00 -358.00 ! ANALOGY AVEC CELLE DE L'HEPTANE !!!C4H8OOH1-4O2 + NO = OH + 2CH2O + C2H4 + NO2 4.70E+12 0.00 -358.00 ! ANALOGY AVEC CELLE DE L'HEPTANE !!!C4H8OOH2-1O2 + NO = OH + 2CH2O + C2H4 + NO2 4.70E+12 0.00 -358.00 ! ANALOGY AVEC CELLE DE L'HEPTANE !!!C4H8OOH2-3O2 + NO = OH + 2CH2O + C2H4 + NO2 4.70E+12 0.00 -358.00 ! ANALOGY AVEC CELLE DE L'HEPTANE !!!C4H8OOH2-4O2 + NO = OH + 2CH2O + C2H4 + NO2 4.70E+12 0.00 -358.00 ! ANALOGY AVEC CELLE DE L'HEPTANE !********************************************************************************* !! R+NO2 = RNO2 (ANALOGY CH3+NO2(+M)=CH3NO2(+M)) !!CH3NO2(+M)=CH3+NO2(+M) 1.8E16 0.000 58500 ! !! LOW /1.259E17 0 42000/ ! !! TROE /0.183 1E-30 1E30/ ! !!ABS_ ANALOGY TO CH3NO2(+M) = CH3+NO2(+M) !!PC4H9NO2= PC4H9 + NO2 2.68E+50 -11.48 71011 ! This work 5 Torr, 760 Torr VARIFLEX, 30, 60, 120 Torr, HPL, from JPCA 2015, 119, 7872-7893 !!PLOG / 0.0066 2.68E+50 -11.48 71011/ !!PLOG / 0.0394 1.04E+48 -10.68 67928/ !!PLOG / 0.0788 1.19E+48 -10.60 67175/ !!PLOG / 0.1 3.78E+50 -11.15 72239/ !!PLOG / 0.1575 9.51E+47 -10.47 66940/ !!PLOG / 1 2.93E49 -10.52 73097/ !!PLOG / 10 1.39E+46 -9.27 73087/ !!PLOG / 100 5.22E+21 -1.56 61309/ !! !!!!ABS_ ANALOGY TO CH3NO2(+M) = CH3+NO2(+M) !!SC4H9NO2= SC4H9 + NO2 2.68E+50 -11.48 71011 ! This work 5 Torr, 760 Torr VARIFLEX, 30, 60, 120 Torr, HPL, from JPCA 2015, 119, 7872-7893 !!PLOG / 0.0066 2.68E+50 -11.48 71011/ !!PLOG / 0.0394 1.04E+48 -10.68 67928/ !!PLOG / 0.0788 1.19E+48 -10.60 67175/ !!PLOG / 0.1 3.78E+50 -11.15 72239/ !!PLOG / 0.1575 9.51E+47 -10.47 66940/ !!PLOG / 1 2.93E49 -10.52 73097/ !!PLOG / 10 1.39E+46 -9.27 73087/ !!PLOG / 100 5.22E+21 -1.56 61309/ !!!PC4H9NO2(+M)= PC4H9 + NO2(+M) 1.8E16 0.000 58500 ! !!! LOW /1.259E17 0 42000/ ! !!! TROE /0.183 1E-30 1E30/ !!! ! !!!SC4H9NO2(+M)= SC4H9 + NO2(+M) 1.8E16 0.000 58500 ! !!! LOW /1.259E17 0 42000/ ! !!! TROE /0.183 1E-30 1E30/ ! !********************************************************************************* !! R.OLEFIN + NO2 = R + C2H3CHO +NO (SLAGE 1991) (> C4) !********************************************************************************* !!R+NO2=RO+NO (ANALOGY N-HEPTANE OR CH3+NO2 = CH3O+NO) PC4H9+NO2=PC4H9O+NO 4.0E13 -0.2 0.0E0 ! ANALOGY CH3+NO2=CH3O+NO SC4H9+NO2=SC4H9O+NO 4.0E13 -0.2 0.0E0 ! ANALOGY CH3+NO2=CH3O+NO !********************************************************************************* !********************************************************************************* !! RH+NO=R+HNO (CH4 + NO = CH3 + HNO) PC4H9+HNO=C4H10+NO 1.5E11 0.760 348 ! SC4H9+HNO=C4H10+NO 1.5E11 0.760 348 ! !********************************************************************************* !------------------------- C4H10+NO COUPLING END-----------------------! !! !! !------------------------------------------------------------------------------------------- !---------------------------------------- Pentane+NO coupling------------------------------- !------------------------------------------------------------------------------------------- !!!!!!!!!!!!!! WIP_C5 !********************************************************************************* !!!!RH+NO2=R+HONO NC5H12+NO2=C5H11-1+HONO 1.32E14 0.0 31100 ! 6P NC5H12+NO2=C5H11-2+HONO 2.32E13 0.0 28100 ! 4S NC5H12+NO2=C5H11-3+HONO 1.16E13 0.0 28100 ! 2S !********************************************************************************* !********************************************************************************* !! RO2+NO=RO+NO2 !********************************************************************************* !! !! O2QOOH+NO=NO2+OH+2HCHO+OLEFIN !C5H10OOH1-2O2 + NO = C5H10OOH1-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH1-3O2 + NO = C5H10OOH1-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH1-4O2 + NO = C5H10OOH1-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH1-5O2 + NO = C5H10OOH1-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE ! !C5H10OOH2-1O2 + NO = C5H10OOH2-1O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH2-3O2 + NO = C5H10OOH2-3O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH2-4O2 + NO = C5H10OOH2-3O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH2-5O2 + NO = C5H10OOH2-3O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE ! !C5H10OOH3-1O2 + NO = C5H10OOH3-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH3-2O2 + NO = C5H10OOH3-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !********************************************************************************* !********************************************************************************* !! RCHO+NO2 = R+CO+HONO (CH2O+NO2=HONO+HCO) !!! CH3CHO+NO2=CH3+CO+HONO 8.35E-11 6.68 8300 !!! C2H5CHO+NO2=C2H5+CO+HONO 8.35E-11 6.68 8300 !!! NC3H7CHO+NO2=NC3H7+CO+HONO 8.35E-11 6.68 8300 !!! PC4H9CHO+NO2=PC4H9+CO+HONO 8.35E-11 6.68 8300 !! !CH2O+NO2=HONO+HCO 1.4E-07 5.640 9220 ! ! Xu ZF Lin MC IJCK 35:184 2003 !CH2O+NO2=HNO2+HCO 1.07E-01 4.220 19850 ! ! Xu ZF Lin MC IJCK 35:184 2003 PC4H9CHO+NO2=PC4H9+CO+HONO 1.4E-07 5.640 9220 PC4H9CHO+NO2=PC4H9+CO+HNO2 1.07E-01 4.220 19850 ! !********************************************************************************* !********************************************************************************* !! R+NO2 = RNO2 (ANALOGY CH3+NO2(+M)=CH3NO2(+M)) !!CH3NO2(+M)=CH3+NO2(+M) 1.8E16 0.000 58500 ! !! LOW /1.259E17 0 42000/ ! !! TROE /0.183 1E-30 1E30/ ! !! !!ABS_ ANALOGY TO CH3NO2(+M) = CH3+NO2(+M) !!C5H11NO2-1= C5H11-1 + NO2 2.68E+50 -11.48 71011 ! This work 5 Torr, 760 Torr VARIFLEX, 30, 60, 120 Torr, HPL, from JPCA 2015, 119, 7872-7893 !!PLOG / 0.0066 2.68E+50 -11.48 71011/ !!PLOG / 0.0394 1.04E+48 -10.68 67928/ !!PLOG / 0.0788 1.19E+48 -10.60 67175/ !!PLOG / 0.1 3.78E+50 -11.15 72239/ !!PLOG / 0.1575 9.51E+47 -10.47 66940/ !!PLOG / 1 2.93E49 -10.52 73097/ !!PLOG / 10 1.39E+46 -9.27 73087/ !!PLOG / 100 5.22E+21 -1.56 61309/ !! !!!!ABS_ ANALOGY TO CH3NO2(+M) = CH3+NO2(+M) !!C5H11NO2-2= C5H11-2 + NO2 2.68E+50 -11.48 71011 ! This work 5 Torr, 760 Torr VARIFLEX, 30, 60, 120 Torr, HPL, from JPCA 2015, 119, 7872-7893 !!PLOG / 0.0066 2.68E+50 -11.48 71011/ !!PLOG / 0.0394 1.04E+48 -10.68 67928/ !!PLOG / 0.0788 1.19E+48 -10.60 67175/ !!PLOG / 0.1 3.78E+50 -11.15 72239/ !!PLOG / 0.1575 9.51E+47 -10.47 66940/ !!PLOG / 1 2.93E49 -10.52 73097/ !!PLOG / 10 1.39E+46 -9.27 73087/ !!PLOG / 100 5.22E+21 -1.56 61309/ !! !!!!ABS_ ANALOGY TO CH3NO2(+M) = CH3+NO2(+M) !!C5H11NO2-3= C5H11-3 + NO2 2.68E+50 -11.48 71011 ! This work 5 Torr, 760 Torr VARIFLEX, 30, 60, 120 Torr, HPL, from JPCA 2015, 119, 7872-7893 !!PLOG / 0.0066 2.68E+50 -11.48 71011/ !!PLOG / 0.0394 1.04E+48 -10.68 67928/ !!PLOG / 0.0788 1.19E+48 -10.60 67175/ !!PLOG / 0.1 3.78E+50 -11.15 72239/ !!PLOG / 0.1575 9.51E+47 -10.47 66940/ !!PLOG / 1 2.93E49 -10.52 73097/ !!PLOG / 10 1.39E+46 -9.27 73087/ !!PLOG / 100 5.22E+21 -1.56 61309/ !!!C5H11NO2-1(+M)= C5H11-1 + NO2(+M) 1.8E16 0.000 58500 ! !!! LOW /1.259E17 0 42000/ ! !!! TROE /0.183 1E-30 1E30/ !!! ! !!!C5H11NO2-2(+M)= C5H11-2 + NO2(+M) 1.8E16 0.000 58500 ! !!! LOW /1.259E17 0 42000/ ! !!! TROE /0.183 1E-30 1E30/ ! !!! !!!C5H11NO2-3(+M)= C5H11-3 + NO2(+M) 1.8E16 0.000 58500 ! !!! LOW /1.259E17 0 42000/ ! !!! TROE /0.183 1E-30 1E30/ ! !********************************************************************************* !! R.OLEFIN + NO2 = R + C2H3CHO +NO (SLAGE 1991) (> C4) !********************************************************************************* !!R+NO2=RO+NO (ANALOGY N-HEPTANE OR CH3+NO2 = CH3O+NO) C5H11-1+NO2=C5H11O-1+NO 4.00E+13 -0.200 0000 C5H11-2+NO2=C5H11O-2+NO 4.00E+13 -0.200 0000 C5H11-3+NO2=C5H11O-3+NO 4.00E+13 -0.200 0000 !********************************************************************************* !********************************************************************************* !! RH+NO=R+HNO (CH4 + NO = CH3 + HNO) C5H11-1+HNO => NC5H12+NO 1.50E+11 0.76 349 C5H11-2+HNO => NC5H12+NO 1.50E+11 0.76 349 C5H11-3+HNO => NC5H12+NO 1.50E+11 0.76 349 !C5H11-1+HNO => NC5H12+NO 1.50E+11 0.8 348.0 !C5H11-2+HNO => NC5H12+NO 1.50E+11 0.8 348.0 !C5H11-3+HNO => NC5H12+NO 1.50E+11 0.8 348.0 !********************************************************************************* !--- .Y + NO2=acrolein+R+NO !------------------------------------------ ! !! C4H71-3+NO2=CH3+C2H3CHO+NO 2.35E+13 0.0 0.0 ! !! C5H91-3+NO2=C2H5+C2H3CHO+NO 2.35E+13 0.0 0.0 ! !! C3H5-A+NO2=H+C2H3CHO+NO 2.35E+13 0.0 0.0 ! Modified 1206 !!!!!!!!!!!! WIP_C5 ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!------------------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!---------------------------------------- Hexane+NO coupling------------------------------- !!!!!!!!!!!!!!!!!------------------------------------------------------------------------------------------- !********************************************************************************* !!!!RH+NO2=R+HONO NC6H14+NO2=C6H13-1+HONO 1.32E14 0.0 31100 ! 6P NC6H14+NO2=C6H13-2+HONO 2.32E13 0.0 28100 ! 4S NC6H14+NO2=C6H13-3+HONO 2.32E13 0.0 28100 ! 4S !********************************************************************************* !********************************************************************************* !! RO2+NO=RO+NO2 !********************************************************************************* !!!!!!!!! O2QOOH+NO=NO2+OH+2HCHO+OLEFIN !C5H10OOH1-2O2 + NO = C5H10OOH1-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH1-3O2 + NO = C5H10OOH1-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH1-4O2 + NO = C5H10OOH1-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH1-5O2 + NO = C5H10OOH1-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE ! !C5H10OOH2-1O2 + NO = C5H10OOH2-1O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH2-3O2 + NO = C5H10OOH2-3O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH2-4O2 + NO = C5H10OOH2-3O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH2-5O2 + NO = C5H10OOH2-3O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE ! !C5H10OOH3-1O2 + NO = C5H10OOH3-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH3-2O2 + NO = C5H10OOH3-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !! RCHO+NO2 = R+CO+HONO (CH2O+NO2=HONO+HCO) !!CH3CHO+NO2=CH3+CO+HONO +1.4000E+12 0 -715 ! !!C2H5CHO+NO2=C2H5+CO+HONO +1.4000E+12 0 -715 ! !!NC3H7CHO+NO2=NC3H7+CO+HONO +1.4000E+12 0 -715 ! !!PC4H9CHO+NO2=PC4H9+CO+HONO +1.4000E+12 0 -715 ! NC5H11CHO+NO2=C5H11-1+CO+HONO 1.4E-07 5.640 9220 NC5H11CHO+NO2=C5H11-1+CO+HNO2 1.07E-01 4.220 19850 !********************************************************************************* !********************************************************************************* !! R+NO2 = RNO2 (ANALOGY CH3+NO2(+M)=CH3NO2(+M)) !!CH3NO2(+M)=CH3+NO2(+M) 1.8E16 0.000 58500 ! !! LOW /1.259E17 0 42000/ ! !! TROE /0.183 1E-30 1E30/ ! !!ABS_ ANALOGY TO CH3NO2(+M) = CH3+NO2(+M) !********************************************************************************* !! R.OLEFIN + NO2 = R + C2H3CHO +NO (SLAGE 1991) (> C4) !********************************************************************************* !!R+NO2=RO+NO (ANALOGY N-HEPTANE OR CH3+NO2 = CH3O+NO) C6H13-1+NO2=PC4H9+CH3CHO+NO 4.00E+13 -0.200 0000 C6H13-2+NO2=PC4H9+CH3CHO+NO 4.00E+13 -0.200 0000 C6H13-3+NO2=PC4H9+CH3CHO+NO 4.00E+13 -0.200 0000 !********************************************************************************* !********************************************************************************* !! RH+NO=R+HNO (CH4 + NO = CH3 + HNO) C6H13-1+HNO=NC6H14+NO 1.40E+11 0.76 349 C6H13-2+HNO=NC6H14+NO 1.40E+11 0.76 349 C6H13-3+HNO=NC6H14+NO 1.40E+11 0.76 349 !********************************************************************************* !--- .Y + NO2=acrolein+R+NO !------------------------------------------ ! !! C4H71-3+NO2=CH3+C2H3CHO+NO 2.35E+13 0.0 0.0 ! !! C5H91-3+NO2=C2H5+C2H3CHO+NO 2.35E+13 0.0 0.0 ! !! C3H5-A+NO2=H+C2H3CHO+NO 2.35E+13 0.0 0.0 ! Modified 1206 !!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!------------------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!---------------------------------------- Heptane+NO coupling------------------------------- !!!!!!!!!!!!!!!!!------------------------------------------------------------------------------------------- !!!!!!!!!!!!!! WIP_C7 !********************************************************************************* !!!!RH+NO2=R+HONO NC7H16+NO2=C7H15-1+HONO 1.32E14 0.0 31100 ! 6P NC7H16+NO2=C7H15-2+HONO 2.32E13 0.0 28100 ! 4S NC7H16+NO2=C7H15-3+HONO 2.32E13 0.0 28100 ! 4S NC7H16+NO2=C7H15-4+HONO 1.16E13 0.0 28100 ! 2S !********************************************************************************* !********************************************************************************* !! RO2+NO=RO+NO2 !********************************************************************************* !!!!!!!!! O2QOOH+NO=NO2+OH+2HCHO+OLEFIN !C5H10OOH1-2O2 + NO = C5H10OOH1-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH1-3O2 + NO = C5H10OOH1-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH1-4O2 + NO = C5H10OOH1-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH1-5O2 + NO = C5H10OOH1-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE ! !C5H10OOH2-1O2 + NO = C5H10OOH2-1O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH2-3O2 + NO = C5H10OOH2-3O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH2-4O2 + NO = C5H10OOH2-3O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH2-5O2 + NO = C5H10OOH2-3O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE ! !C5H10OOH3-1O2 + NO = C5H10OOH3-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !C5H10OOH3-2O2 + NO = C5H10OOH3-2O + NO2 +1.4000E+12 0 -715 ! ANALOGY AVEC CELLE DE L'HEPTANE !********************************************************************************* !********************************************************************************* !! RCHO+NO2 = R+CO+HONO/HNO2 !CH2O+NO2=HONO+HCO 1.4E-07 5.640 9220 ! ! Xu ZF Lin MC IJCK 35:184 2003 !CH2O+NO2=HNO2+HCO 1.07E-01 4.220 19850 ! ! Xu ZF Lin MC IJCK 35:184 2003 !********************************************************************************* !********************************************************************************* !! R+NO2 = RNO2 (ANALOGY CH3+NO2(+M)=CH3NO2(+M)) !!CH3NO2(+M)=CH3+NO2(+M) 1.8E16 0.000 58500 ! !! LOW /1.259E17 0 42000/ ! !! TROE /0.183 1E-30 1E30/ ! !! !!ABS_ ANALOGY TO CH3NO2(+M) = CH3+NO2(+M) !********************************************************************************* !! R.OLEFIN + NO2 = R + C2H3CHO +NO (SLAGE 1991) (> C4) !********************************************************************************* !!R+NO2=RO+NO (ANALOGY N-HEPTANE OR CH3+NO2 = CH3O+NO) C7H15-1+NO2=C5H11-1+CH3CHO+NO 4.00E+13 -0.200 0000 C7H15-2+NO2=C5H11-1+CH3CHO+NO 4.00E+13 -0.200 0000 C7H15-3+NO2=C5H11-1+CH3CHO+NO 4.00E+13 -0.200 0000 C7H15-4+NO2=C5H11-1+CH3CHO+NO 4.00E+13 -0.200 0000 !********************************************************************************* !********************************************************************************* !! RH+NO=R+HNO (CH4 + NO = CH3 + HNO) C7H15-1+HNO=NC7H16+NO 1.40E+11 0.76 349 C7H15-2+HNO=NC7H16+NO 1.40E+11 0.76 349 C7H15-3+HNO=NC7H16+NO 1.40E+11 0.76 349 C7H15-4+HNO=NC7H16+NO 1.40E+11 0.76 349 !********************************************************************************* !--- .Y + NO2=acrolein+R+NO !------------------------------------------ ! !! C4H71-3+NO2=CH3+C2H3CHO+NO 2.35E+13 0.0 0.0 ! !! C5H91-3+NO2=C2H5+C2H3CHO+NO 2.35E+13 0.0 0.0 ! !! C3H5-A+NO2=H+C2H3CHO+NO 2.35E+13 0.0 0.0 ! Modified 1206 !********************************************************************************* !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!HEPTANE + NO COUPLING END !!!!!!!!!!! !++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ !\END_KINETICS_MODULE: \N2_SUBCHEMISTRY END !\END_KINETICS_INPUT