!Experimental and Modeling Study of the Kinetics of Oxidation of Methanol-Gasoline Surrogate Mixtures (M85 Surrogate) in a Jet-Stirred Reactor. !Casimir Togbe, Amir Mze Ahmed, Philippe Dagaut !Energy and Fuels (2009) http://dx.doi.org/10.1021/ef801070q !Thermochemistry at the end of the file; units: cm, s, cal, mole, Kelvin ! ELEMENTS AR C H O N END SPECIES H2 O2 H2O CH2O CO CO2 CH4 C2H6 C2H4 CH3OH CH3HCO C3H6 IC8H18 IC4H8 AC6H12 TOLUEN C2H2 C2H5OH AC3H4 C4H4 C4H6 C4H2 C3H8 BUTYNE C2C4H8 ACROL PC3H4 C4H8 T2C4H8 C6H6 AC5H10 T2C5H10 C2C5H10 C5H813 AR C6H1013 C6H10 PHC3H7 PHC2H5 STYREN PHHCO CPD C6H5OH PHC2H PHCH2OH NAPHT CHD13 C4H8O BMEPRAL BME1BU BME2BU ISOPE BDDM1PE BDDM2PE DDDM1PE DDDM2PE BDDMPE2 BBDTMPE1 C4H612 BUTYN2 HOC4H6 MHD CYC6H12 CYC5H8 CYC6H10 CYC8H14 CYC7H12 P2C4H513 HEX1245 MC6H6 FULVENE C6H615 NC4H10 I1C8H16 I2C8H16 N2 H O OH HO2 H2O2 HCO CH3 SCH2 C2H5 CH2 CH CH3O CH2OH C3H3 CH2CO C2H3 C2H4O2H CH2HCO C2H C2H4O HCCO HCCOH IC4H3 C2 CHOCHO CHOCO C2H3O CH3CO C2H2OH C2O SC3H5 C3H3O IC3H7 NC3H7 AC3H5 TC3H5 C3H6O C3H5O C3H4O2H C3H4O C2H3CO IC4H7 C3H4OH C3H2 NC4H3 MEALL SC4H9 PC4H9 NC4H5 IC4H5 H2C4O C4H OC4H6 C4H5O C4H6O2H AC5H11 BC5H11 CC5H11 ETHCO C5H913 C5H924 AC6H13 BC6H13 C6H1113 C4H73 C5H915 C6H1114 C6H1116 APHC3H6 BPHC3H6 CPHC3H6 PHCH2 BPHC2H4 C6H5 APHC2H4 C6H5O C5H5 C5H4OH C5H4O PHCO C5H5O13 C6H9 C6H9CY2 C6H7C CH2COCH3 C3H5CO IC4H9 TC4H9 C4H7O BDDM3PE2 BMEPRYL BME2B1 CME2B1 ISOPY NEC5H11 DDDMPE2 BBDTMPE3 DDDM2PE1 BDDTMPE2 BDDTMPE1 BDDM1PE3 BDDM2PE3 DDDM2PE2 DM2MY1PE DDDM1PE3 BDDM2PE1 DDDM1PE2 OC7H14 BME2PE4 BDDM1PE1 C5H7 CYC5H7 CYC6H11 C6H1012 C4H711 C5H911 AC8H15C AC7H13C P2C4H614 CC6H13 ACETON METACROL C6H1112 C6H1115 PHCH2O BPHPROPY C5H2 C5H3 C6H2 C CH3CCCH2 C6H4C2H3 C6H4C2H HOC6H4CH3 OC6H4O OC6H4CH3 CH3C6H4CH3 indene CH3CHCCH CH3C6H4CH2 CH3C6H4C2H3 CH3C6H4C2H5 C-2*4C6H6O C6H5CCO C6H5CHCH C6H5CCH2 H2CCCCH2 biphenyl TC4H9OC2H5 C4H8OC2H5 TC4H9OCHCH3 TC4H9OCH2CH2 (CH3)2COC2H5 TC4H9OCH2 TC4H9O CH3CH2O C2H4OH CH3CHOH HOC2H4O2 END REACTIONS ! ******************* Sub-mechanism C0-C4 ************************* H + H + M = H2 + M 7.310E+17 -1.0 0.0 !(BAULCH 76) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ O + O + M = O2 + M 1.140E+17 -1.0 0.0 !(BAULCH 76) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ O + H + M = OH + M 6.200E+16 -0.6 0.0 !(DIXON-LEWIS 81) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ H2 + O2 = OH + OH 1.700E+13 0.0 47780.0 !(MILLER 77) O + H2 = OH + H 3.870E+04 2.7 6260.0 !(NATARAJAN 87) H + O2 = OH + O 1.850E+14 0.0 16812.0 !(BAULCH 92 97.4%) H + O2 + M = HO2 + M 8.000E+17 -0.8 0.0 !(WARNATZ 84) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ H2/2.5/ H + OH + M = H2O + M 8.615E+21 -2.0 0.0 !(BAULCH 76) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ H2 + OH = H2O + H 2.161E+08 1.51 3430.0 !(MICHAEL 88) H2O + O = OH + OH 1.500E+10 1.14 17260.0 !(WARNATZ 84) HO2 + OH = H2O + O2 2.890E+13 0.0 -497.0 !(KEYSER 88) HO2 + O = OH + O2 1.810E+13 0.0 -400.0 !(JPL 87-41) H + HO2 = H2 + O2 4.280E+13 0.0 1411.0 !(94BAU/COB) H + HO2 = OH + OH 1.690E+14 0.0 874.0 !(94BAU/COB) H + HO2 = H2O + O 3.010E+13 0.0 1721.0 !(BAULCH 92) HO2+ HO2 = H2O2+ O2 4.200E+14 0.0 11982.0 !(HIPPLER 90) DUPLICATE HO2+ HO2 = H2O2+ O2 1.300E+11 0.0 -1630.0 !(HIPPLER 90) DUPLICATE H2O2 + OH = HO2 + H2O 5.800E+14 0.0 9557.0 !(92HIP/TRO) H2O2 + H = HO2 + H2 1.700E+12 0.0 3750.0 !(BAULCH 72) H2O2 + H = H2O + OH 1.000E+13 0.0 3590.0 !(WARNATZ 84) H2O2 + O = HO2 + OH 2.800E+13 0.0 6400.0 !(ALBERS 71) CO + HO2 = CO2 + OH 1.500E+14 0.0 23650.0 !(TSANG HAMPSON 86) CO + OH = CO2 + H 4.400E+06 1.5 -740.0 !(WARNATZ 84) CO + O + M = CO2 + M 2.830E+13 0.0 -4540.0 !(HARDY 78) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ CO + O2 = CO2 + O 2.530E+12 0.0 47700.0 !(BAULCH 76) HCO + M = H + CO + M 1.850E+17 -1.0 17000.0 !(TIMONEN 87) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ HCO + OH = CO + H2O 1.000E+14 0.0 0.0 !(BOWMAN 70) HCO + O = CO + OH 3.000E+13 0.0 0.0 !(BROWNE 69) HCO + O = CO2 + H 3.000E+13 0.0 0.0 !(WARNATZ 84) HCO + H = CO + H2 7.224E+13 0.0 0.0 !(GUTMAN 86) HCO + O2 = CO + HO2 2.110E+09 1.12 -620.0 !(FIT NIST2000*RTI*1.4-2.0) HCO + CH3 = CO + CH4 1.200E+14 0.0 0.0 !(TSANG HAMPSON 86) HCO + HO2 = CO2 + OH + H 3.000E+13 0.0 0.0 !(TSANG HAMPSON 86) HCO + C2H6 = CH2O + C2H5 4.700E+04 2.72 18235.0 !(TSANG HAMPSON 86) HCO + HCO = CH2O + CO 1.800E+13 0.0 0.0 !(TSANG HAMPSON 86) HCO + HCO = H2 + CO + CO 3.000E+12 0.0 0.0 !(TSANG HAMPSON 86) CH4 + HO2 = CH3 + H2O2 1.122E+13 0.0 24641.0 !(BALDWIN 88) CH4 + OH = CH3 + H2O 1.600E+06 2.1 2462.0 !(WARNATZ 84) CH4 + O = CH3 + OH 1.620E+06 2.30 7094.0 !(COHEN 86) CH4 + H = CH3 + H2 2.250E+04 3.0 8756.6 !(TSANG 86) CH4 + CH2 = CH3 + CH3 4.300E+12 0.0 10038.0 !(BOHLAND 85) CH3+ HO2 = CH4 + O2 1.000E+12 0.0 0.0 !(GRI 3.0) CH3 + M = CH2 + H + M 1.900E+16 0.0 91600.0 !(ROTH 79) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ CH3 + M = CH + H2 + M 6.900E+14 0.0 82460.0 !(ROTH 92) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ CH3 + HO2 = CH3O + OH 8.000E+12 0.0 0.0 !(TROE 92) CH3 + O = CH2O + H 8.430E+13 0.0 0.0 !(GUTMAN 87) CH3 + H = CH2 + H2 7.000E+13 0.0 15100.0 !(JUST 82) CH3 + O2 = CH3O + O 1.320E+14 0.0 31398.0 !(BAULCH 92) CH3 + O2 = CH2O + OH 4.380E+11 0.0 14656.0 !(FIT24/01/95) CH3 + CH3 = C2H5 + H 3.011E+13 0.0 13513.0 !(FRANK 88) CH3 + CH3O = CH4 + CH2O 2.409E+13 0.0 0.0 !(TSANG HAMPSON 86) CH3 + CH2OH = CH4 + CH2O 2.410E+12 0.0 0.0 !(TSANG 87) CH2 + OH = CH + H2O 1.130E+07 2.0 3000.0 !(MILLER BOWMAN 89) CH2 + OH = CH2O + H 2.500E+13 0.0 0.0 !(MILLER BOWMAN 89) CH2 + O = CO + H + H 5.000E+13 0.0 0.0 !(MILLER 92) CH2 + O = CO + H2 6.000E+13 0.0 0.0 !(88FRA/JUS) CH2 + H = CH + H2 1.000E+18 -1.56 0.0 !(MILLER 92) CH2 + O2 = HCO + OH 4.300E+10 0.0 -500.0 !(MILLER 82) CH2 + O2 = CO2 + H2 3.450E+11 0.0 1000.0 !(MILLER 82) CH2 + O2 = CO2 + H + H 1.600E+12 0.0 1000.0 !(MILLER 82) CH2 + O2 = CO + H2O 1.870E+10 0.0 -1000.0 !(MILLER 82) CH2 + O2 = CO + OH + H 8.640E+10 0.0 -500.0 !(MILLER 82) CH2 + O2 = CH2O + O 5.000E+13 0.0 9000.0 !(MILLER 92) CH2 + CO2 = CH2O + CO 1.100E+11 0.0 1000.0 !(MILLER 85) CH2 + CH2 = C2H2 + H2 3.200E+13 0.0 0.0 !(BRAUN 70) CH2 + CH2 = C2H2 + H + H 4.00E+13 0.0 0.0 !(MILLER 92) CH2 + CH3 = C2H4 + H 4.000E+13 0.0 0.0 !(WARNATZ 84) CH2 + CH = C2H2 + H 4.000E+13 0.0 0.0 !(BRAUN 70) CH2 + C2H2 = H + C3H3 1.200E+13 0.0 6620.0 !(BOHLAND 86) CH2 + C2H4 = C3H6 4.300E+12 0.0 10038.0 !(BOHLAND 86) CH2 + C2H6 = CH3 + C2H5 6.500E+12 0.0 7911.0 !(BOHLAND 85) SCH2 + M = CH2 + M 1.000E+13 0.0 0.0 !(MB89) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ SCH2 + O2 = CO + OH + H 3.000E+13 0.0 0.0 !(MB89) SCH2 + H2 = CH3 + H 7.000E+13 0.0 0.0 !(MB89) SCH2 + H = CH2 + H 2.000E+14 0.0 0.0 !(MB89) SCH2 + H = CH + H2 3.000E+13 0.0 0.0 !(TSANG HAMPSON 86) SCH2 + O = CO + H + H 1.500E+13 0.0 0.0 !(TSANG HAMPSON 86) SCH2 + O = CO + H2 1.500E+13 0.0 0.0 !(TSANG HAMPSON 86) SCH2 + OH = CH2O + H 3.000E+13 0.0 0.0 !(TSANG HAMPSON 86) SCH2 + HO2 = CH2O + OH 3.000E+13 0.0 0.0 !(TSANG HAMPSON 86) SCH2 + H2O2 = CH3O + OH 3.000E+13 0.0 0.0 !(TSANG HAMPSON 86) SCH2 + H2O = CH3OH 1.800E+13 0.0 0.0 !(TSANG HAMPSON 86) SCH2 + CH2O = CH3 + HCO 1.200E+12 0.0 0.0 !(TSANG HAMPSON 86) SCH2 + HCO = CH3 + CO 1.800E+13 0.0 0.0 !(TSANG HAMPSON 86) SCH2 + CH3 = C2H4 + H 1.800E+13 0.0 0.0 !(TSANG HAMPSON 86) SCH2 + CH4 = CH3 + CH3 4.000E+13 0.0 0.0 !(MILLER BOWMAN 89) SCH2 + C2H6 = CH3 + C2H5 1.200E+14 0.0 0.0 !(MB89) SCH2 + C2H2 = C3H3 + H 1.800E+14 0.0 0.0 !(MILLER 92) SCH2 + H2O = CH2 + H2O 3.000E+13 0.0 0.0 !(MILLER 92) SCH2 + CO2 = CH2O + CO 3.000E+12 0.0 0.0 !(MILLER 92) SCH2 + CH2CO = C2H4 + CO 1.600E+14 0.0 0.0 !(MILLER 92) CH + OH = HCO + H 3.000E+13 0.0 0.0 !(MILLER 85) CH + O = CO + H 1.000E+14 0.0 0.0 !(FRANK 86) CH + O2 = HCO + O 3.300E+13 0.0 0.0 !(BERMAN 82) CH + O2 = CO + OH 2.000E+13 0.0 0.0 !(WARNATZ 84) CH + CO2 = HCO + CO 3.400E+12 0.0 690.0 !(BERMAN 82) CH + CH4 = C2H4 + H 6.000E+13 0.0 0.0 !(BUTLER 80) CH + CH3 = C2H3 + H 3.000E+13 0.0 0.0 !(MILLER 85) CH3O + M = CH2O + H + M 4.880E+15 0.0 22773.0 !(WANTUCK 88) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ CH3O + HO2 = CH2O + H2O2 3.000E+11 0.0 0.0 !(TSANG HAMPSON 86) CH3O + OH = CH2O + H2O 1.000E+13 0.0 0.0 !(MILLER 82) CH3O + O = CH2O + OH 1.300E+13 0.0 0.0 !(ZELLNER 87) CH3O + H = CH2O + H2 2.000E+13 0.0 0.0 !(HOYERMANN 81) CH3O + O2 = CH2O + HO2 2.349E+10 0.0 1788.0 !(JPL 87-41 87) CH3O + CH2O = CH3OH + HCO 1.150E+11 0.0 1280.0 !(KAISER 86) CH3O + CO = CH3 + CO2 1.566E+13 0.0 11804.0 !(TSANG HAMPSON 86) CH3O + HCO = CH3OH + CO 9.000E+13 0.0 0.0 !(TSANG HAMPSON 86) CH3O + C2H5 = CH2O + C2H6 2.410E+13 0.0 0.0 !(TSANG HAMPSON 86) CH3O + C2H3 = CH2O + C2H4 2.410E+13 0.0 0.0 !(TSANG HAMPSON 86) CH3O + C2H4 = CH2O + C2H5 1.200E+11 0.0 7000.0 !(TSANG HAMPSON 86) CH2O + M = HCO + H + M 1.260E+16 0.0 77898.0 !(BAULCH92) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ CH2O + HO2 = HCO + H2O2 4.000E+12 0.0 11665.0 !(TSANG HAMPSON86) CH2O + OH = HCO + H2O 1.716E+09 1.18 -447.0 !(TSANG HAMPSON 86) CH2O + O = HCO + OH 1.807E+13 0.0 3088.0 !(86TSA/HAM) CH2O + H = HCO + H2 1.260E+08 1.62 2170.0 !(LIN 89) CH2O + O2 = HCO + HO2 2.040E+13 0.0 39000.0 !(WALKER 77) CH2O + CH3 = HCO + CH4 4.090E+12 0.0 8843.0 !(BAU/COB94) C2H6 + HO2 = C2H5 + H2O2 1.210E+12 0.0 17600.0 !(FIT NIST) C2H6 + OH = C2H5 + H2O 4.100E+06 2.06 860.0 !(TULLY 86*0.8) C2H6 + O = C2H5 + OH 9.990E+08 1.50 5803.0 !(92BAU/COB) C2H6 + H = C2H5 + H2 5.250E+14 0.0 12800.0 !(CAO/BACK84) C2H6 + O2 = C2H5 + HO2 1.000E+13 0.0 51000.0 !(73 TAY/DON) C2H6 + CH3O = C2H5 + CH3OH 3.020E+11 0.0 7000.0 !(BENSON 82) C2H6 + CH3 = C2H5 + CH4 7.536E+00 3.727 9883.0 !(FIT 93) C2H5 + HO2 = C2H4 + H2O2 3.000E+11 0.0 0.0 !(TSANG HAMPSON 86) C2H5 + OH = C2H4 + H2O 2.409E+13 0.0 0.0 !(TSANG HAMPSON 86) C2H5 + OH => CH3 + CH2O + H 2.409E+13 0.0 0.0 !(TSANG HAMPSON 86) C2H5 + O = CH2O + CH3 4.238E+13 0.0 0.0 !(SLAGLE 88) C2H5 + O = CH3HCO + H 5.298E+13 0.0 0.0 !(SLAGLE 88) C2H5 + O = C2H4 + OH 3.046E+13 0.0 0.0 !(SLAGLE 88) C2H5 + H = C2H4 + H2 1.250E+14 0.0 8000.0 !(KIEFER 82) C2H5 + CH3 = C2H4 + CH4 1.144E+12 0.0 0.0 !(BAULCH 92) C2H5 + C2H5 = C2H4 + C2H6 1.400E+12 0.0 0.0 !(WARNATZ 84) C2H4 + M = C2H2 + H2 + M 3.000E+17 0.0 79350.0 !(JUST,ROTH 77) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ C2H4 + M = C2H3 + H + M 2.970E+17 0.0 96560.0 !(JUST,ROTH 77) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ C2H4 + HO2 = C2H4O2H 2.000E+11 0.0 8000.0 !(MARINOV94) C2H4 + OH = C2H3 + H2O 2.024E+13 0.0 5936.0 !(TULLY 88) C2H4 + O = CH3 + HCO 1.200E+08 1.44 530.0 !(FONTIJN 87) C2H4 + O = CH2HCO + H 2.000E+08 1.44 530.0 !(FONTIJN 87) C2H4 + H = C2H3 + H2 1.000E+14 0.0 15009.0 !(MAN/LOU 88) C2H4 + O2 = C2H3 + HO2 4.000E+13 0.0 61500.0 !(WALKER 77) C2H4 + C2H4 = C2H5 + C2H3 5.000E+14 0.0 64700.0 !(BENSON 67) C2H4 + CH3 = C2H3 + CH4 6.630E+00 3.7 9499.0 !(24/08/2000 Tsang 86 *0.15-0.57) C2H3 + HO2 => CH3 + CO + OH 3.000E+13 0.0 0.0 !(TSANG HAMPSON 86) C2H3 + OH = C2H2 + H2O 3.000E+13 0.0 0.0 !(TSANG HAMPSON 86) C2H3 + H = C2H2 + H2 3.000E+13 0.0 0.0 !(HEINEMANN 88) C2H3 + O = CH3 + CO 1.500E+13 0.0 0.0 !(HEINEMANN 88) C2H3 + O = CH2CO + H 1.500E+13 0.0 0.0 !(HEINEMANN 88) C2H3 + O2 = C2H2 + HO2 1.975E+12 0.0 10000.0 !(71WILL/8) C2H3 + CH = CH2 + C2H2 5.000E+13 0.0 0.0 !(MILLER 92) C2H3 + CH2 = AC3H4 + H 3.000E+13 0.0 0.0 !(MILLER 92) C2H3 + CH3 = C2H2 + CH4 3.910E+11 0.0 0.0 !(TSANG/HAMPSON 86) C2H3 + C2H6 = C2H4 + C2H5 1.500E+13 0.0 10000.0 !(HIDAKA 85) C2H3 + C2H = C2H2 + C2H2 9.640E+11 0.0 0.0 !(TSANG/HAMPSON 86) C2H3 + C2H2 = C4H4 + H 2.000E+12 0.0 5000.0 !(89 FAHR/STE) C2H3 + HCO = C2H4 + CO 9.034E+13 0.0 0.0 !(TSANG HAMPSON 86) C2H3 + CH2O = C2H4 + HCO 5.420E+03 2.81 5862.0 !(TSANG HAMPSON 86) C2H3 + C2H3 = C2H2 + C2H4 1.084E+13 0.0 0.0 !(FAHR 298K 90) C2H3 + C2H3 = C4H6 5.000E+13 0.0 0.0 !(FAHR 298K 90 ) C2H3 + C2H4 = C4H6 + H 1.200E+12 0.0 4683.0 !(89FAH/STE fit) C2H2 + O2 = HCCO + OH 2.000E+08 1.5 30100.0 !(MILLER 92) C2H2 + O2 = C2H + HO2 1.210E+13 0.0 74520.0 !(TSANG86) C2H2 + HO2 = CH2CO + OH 6.090E+09 0.0 7948.0 !(TSANG 86) C2H2 + OH = C2H + H2O 3.400E+07 2.0 14000.0 !(MILLER88) C2H2 + OH = CH3 + CO 4.840E-04 4.0 -2000.0 !(MILLER88) C2H2 + OH = CH2CO + H 2.192E-04 4.5 -1000.0 !(MILLER 88) C2H2 + OH = HCCOH + H 5.059E+05 2.3 13500.0 !(MILLER 88) C2H2 + O = CH2 + CO 1.980E+04 2.6 656.0 !(87MAH/FONT 0.3) C2H2 + O = HCCO + H 4.620E+04 2.6 656.0 !(87MAH/FONT 0.7) C2H2 + CH3 = C2H + CH4 1.800E+11 0.0 17290.0 !(TSANG/HAMPSON86) C2H + H2 = C2H2 + H 1.506E+13 0.0 3100.0 !(WARNATZ 84) C2H + OH = HCCO + H 2.000E+13 0.0 0.0 !(MILLER 82) C2H + OH = C2 + H2O 4.00E+07 2.0 8000.0 !(MILLER 92) C2H + O = CO + CH 1.000E+13 0.0 0.0 !(WARNATZ 84) C2H + O2 = CO + HCO 2.410E+12 0.0 0.0 !(TSANG 86) CH2CO + H = CH2HCO 1.000E+14 0.0 2500.0 !(Estime 94*RTI) CH2HCO + O2 = CH2CO + HO2 1.580E+10 0.0 0.0 !(MARINOV94) CH2HCO + O2 = CH2O + CO + OH 2.510E+10 0.0 0.0 !(MARINOV94) CH2HCO + O2 = OH + CHOCHO 2.510E+11 0.0 14640.0 !(MARINOV94) CH2HCO + O = CH2O + HCO 3.980E+13 0.0 0.0 !(MARINOV94) CH2HCO + HO2 = CH2O + HCO + OH 1.000E+13 0.0 0.0 !(MARINOV94) CHOCHO + OH = CHOCO + H2O 1.000E+13 0.0 0.0 !(MARINOV94) CHOCHO + O = CHOCO + OH 7.240E+12 0.0 1970.0 !(MARINOV94) CHOCHO + H = CH2O + HCO 1.000E+12 0.0 0.0 !(MARINOV94) CHOCHO + HO2 = CHOCO + H2O2 1.700E+12 0.0 10700.0 !(MARINOV94) CHOCHO + CH3 = CHOCO + CH4 1.740E+12 0.0 8440.0 !(MARINOV94) CHOCHO + O2 = HCO + CO + HO2 6.300E+13 0.0 30000.0 !(MARINOV94) CHOCO = HCO + CO 2.000E+07 0.0 0.0 !(MARINOV94) CHOCO + O2 = CO + CO + HO2 3.980E+12 0.0 30000.0 !(MARINOV95) C2H4O2H = C2H4O + OH 3.160E+11 0.0 19500.0 !(MARINOV94) C2H4O = CH4 + CO 1.210E+13 0.0 57200.0 !(LIFSHITZ 83) C2H4O = CH3HCO 6.000E+13 0.0 57200.0 !(LIFSHITZ 83<) C2H4O = CH3 + HCO 4.900E+13 0.0 57200.0 !(LIFSHITZ 83>) C2H4O + O2 = C2H3O + HO2 4.000E+13 0.0 61500.0 !(=C2H4+O2) C2H4O + H = C2H3O + H2 2.000E+13 0.0 8300.0 !(LIFSHITZ 83) C2H4O + H = C2H3 + H2O 5.000E+09 0.0 5000.0 !(LIFSHITZ 83) C2H4O + H = C2H4 + OH 9.510E+10 0.0 5000.0 !(LIFSHITZ 83) C2H4O + O = C2H3O + OH 1.910E+12 0.0 5250.0 !(BOGAN 78) C2H4O + OH = C2H3O + H2O 4.790E+13 0.0 5955.0 !(90WILK/CERN) C2H4O + HO2 = C2H3O + H2O2 4.000E+12 0.0 17000.0 !(ESTD WALKER) C2H4O + CH3 = CH4 + C2H3O 1.070E+12 0.0 11830.0 !(BALDWIN 84) C2H3O = CH2CO + H 1.600E+13 0.0 35000.0 !(=CH2HCO/NIST) C2H3O = CH3CO 8.511E+14 0.0 14000.0 !(90WILK/CER) C2H2OH = CH2CO + H 5.000E+15 0.0 28000.0 !(MILLER82) C2H2OH + H = CH2CO + H2 2.000E+13 0.0 4000.0 !(MILLER82) C2H2OH + O = CH2CO + OH 2.000E+13 0.0 4000.0 !(MILLER82) C2H2OH + OH = CH2CO + H2O 1.000E+13 0.0 2000.0 !(MILLER82) C2H2OH + O2 => HCO + CO2 + H2 4.000E+12 0.0 -250.0 !(GUTMAN C2H3+O2) HCCOH + H = CH2CO + H 1.000E+13 0.0 0.0 !(MILLER 88) CH2CO + M = CH2 + CO + M 3.600E+15 0.0 59270.0 !(WARNATZ84) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ CH2CO + O2 = CH2O + CO2 2.000E+13 0.0 61500.0 !(DAGAUT 90 C2H4/2) CH2CO + HO2 => CH2O + CO + OH 6.000E+11 0.0 12738.0 !(PILLING 90) CH2CO + O = CH2 + CO2 1.760E+12 0.0 1349.0 !(WASHIDA 83) CH2CO + O = HCCO + OH 1.000E+13 0.0 8000.0 !(MILLER 82) CH2CO + OH = CH2OH + CO 6.930E+12 0.0 0.0 !(BAULCH92 68%) CH2CO + OH = HCO + CH2O 2.040E+11 0.0 0.0 !(BAULCH92 2%) CH2CO + OH = HCCO + H2O 1.020E+11 0.0 0.0 !(BAULCH92 1%) CH2CO + OH = CH3 + CO2 3.100E+12 0.0 0.0 !(BAULCH92 27%) CH2CO + H = CH3 + CO 1.500E+04 2.83 673.0 !(FIT NIST93) CH2CO + H = HCCO + H2 1.800E+14 0.0 8600.0 !(HIDAKA94) CH2CO + CH3 = C2H5 + CO 6.000E+10 0.0 0.0 !(HIDAKA94/1.5) CH2CO + CH3 = HCCO + CH4 7.500E+12 0.0 13000.0 !(HIDAKA94) CH2CO + CH2 = HCCO + CH3 1.000E+12 0.0 0.0 !(HIDAKA94) CH2CO + CH2 = C2H4 + CO 3.600E+13 0.0 11000.0 !(HIDAKA94) HCCO + M = CH + CO + M 6.000E+15 0.0 58821.0 !(FRANK 86) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ HCCO + OH = HCO + CO + H 1.000E+13 0.0 0.0 !(MILLER 82) HCCO + OH = C2O + H2O 3.000E+13 0.0 0.0 !(MILLER 92) HCCO + O = CO + CO + H 1.930E+14 0.0 590.0 !(VINCKIER 85) HCCO + H = SCH2 + CO 1.500E+14 0.0 0.0 !(88FRA/RAH) HCCO + O2 = CO2 + CO + H 1.400E+09 1.0 0.0 !(MILLER 92) HCCO + CH2 = C2H + CH2O 1.000E+13 0.0 2000.0 !(MILLER 82) HCCO + CH2 = C2H3 + CO 3.000E+13 0.0 0.0 !(MILLER 82) HCCO + C2H2 = C3H3 + CO 1.00E+11 0.0 3000.0 !(MILLER 92) HCCO + CH = C2H2 + CO 5.00E+13 0.0 0.0 !(MILLER 92) HCCO + HCCO = C2H2 + CO + CO 1.00E+13 0.0 0.0 !(MILLER 92) ! CH3OH + HO2 = CH2OH + H2O2 6.300E+12 0.0 19360.0 !(ARONOWITZ 79) CH3OH+OH=CH2OH+H2O 5.30E4 2.53 960 ! nbs87 CH3OH+OH=CH3O+H2O 1.32E4 2.53 960 ! nbs87 CH3OH + O = CH2OH + OH 1.630E+13 0.0 5030.0 !(KEIL 81) CH3OH+ H = CH2OH+ H2 3.200E+13 0.00 6095.0 !(WARNATZ 84) CH3OH+ H = CH3O+ H2 0.800E+13 0.00 6095.0 !(WARNATZ 84) CH3OH + CH2O = CH3O + CH3O 1.549E+12 0.0 79570.0 !(PITZ 84) CH3OH + CH3 = CH2OH + CH4 3.566E+11 0.0 8663.0 !(DOMBROWSKY89 DAG) CH3OH + CH3 = CH3O + CH4 4.677E+05 2.328 12764.0 !(DOMBROWSKY89 DAG) ! CH3OH+ O2 = HO2+ CH2OH 2.050E+13 0.0 44910.0 !(TSANG 87) CH3OH+ O2 = HO2+ CH3O 0.250E+13 0.0 55000.0 !MILAN ! CH2OH + M = CH2O + H + M 1.000E+14 0.0 25100.0 !(WARNATZ 84) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ CH2OH + H = CH2O + H2 3.000E+13 0.0 0.0 !(WARNATZ 84) CH2OH + O2 = CH2O + HO2 2.168E+14 0.0 4690.0 !(GROTHEER88) CH3HCO = CH3 + HCO 9.586E+14 0.0 74180.0 !(Fit) CH3HCO + HO2 = CH3CO + H2O2 3.010E+12 0.0 12000.0 !(BAULCH92) CH3HCO + OH = CH3CO + H2O 2.350E+10 0.73 -1113.0 !(BAULCH92) CH3HCO + O = CH3CO + OH 5.850E+12 0.0 1808.0 !(BAULCH92) CH3HCO + H = CH3CO + H2 4.100E+09 1.16 2405.0 !(BAULCH92) CH3HCO + O2 = CH3CO + HO2 2.000E+13 0.5 42200.0 !(COLKET 77) CH3HCO + CH3 = CH3CO + CH4 1.700E+12 0.0 8440.0 !(BEELY/HUNT76) CH3HCO + HCO = CH3CO + CH2O 7.800E+13 0.0 8440.0 !(DAGAUT95) CH3CO + M = CH3 + CO + M 8.640E+15 0.0 14400.0 !(WILK89) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ C2O + O2 = CO + CO + O 2.000E+13 0.0 0.0 !(MILLER 92) C2O + OH = CO + CO + H 2.000E+13 0.0 0.0 !(MILLER 92) C2O + O = CO + CO 5.000E+13 0.0 0.0 !(MILLER 92) C2O + H = CH + CO 5.000E+13 0.0 0.0 !(MILLER 92) C2 + O2 = CO + CO 5.000E+13 0.0 0.0 !(MILLER 92) C2 + OH = C2O + H 5.000E+13 0.0 0.0 !(MILLER 92) C2 + H2 = C2H + H 4.000E+05 2.4 1000.0 !(MILLER 92) CH2 + C3H8 = CH3 + IC3H7 2.190E+12 0.0 6405.0 !(DOBE 85) CH2 + C3H8 = CH3 + NC3H7 1.790E+12 0.0 6405.0 !(DOBE 85) CH3 + C2H5 (+M) = C3H8 (+M) 4.900E+14 -0.5 0.0 !DAVIS/LAW/WANG LOW /6.80e61 -13.42 6000/ TROE /1.0 1000 1434 5329/ C3H8 + O2 = NC3H7 + HO2 4.000E+13 0.0 50872.0 !(WALKER 75 EST) C3H8 + O2 = IC3H7 + HO2 4.000E+13 0.0 47500.0 !(WALKER 75) C3H8 + HO2 = NC3H7 + H2O2 4.760E+04 2.55 16494.0 !(TSANG 88) C3H8 + HO2 = IC3H7 + H2O2 9.640E+03 2.6 13910.0 !(TSANG 88) C3H8 + OH = NC3H7 + H2O 3.160E+07 1.8 934.0 !(COHEN 91) C3H8 + OH = IC3H7 + H2O 7.080E+06 1.9 -159.0 !(COHEN 91) C3H8 + O = NC3H7 + OH 3.715E+06 2.4 5505.0 !(COHEN 86) C3H8 + O = IC3H7 + OH 5.495E+05 2.5 3140.0 !(COHEN 86) C3H8 + H = NC3H7 + H2 1.336E+06 2.54 6756.0 !(TSANG 88) C3H8 + H = IC3H7 + H2 1.014E+04 2.88 2931.0 !(FIT NIST) C3H8 + CH3 = NC3H7 + CH4 3.000E+12 0.0 11710.0 !(WALKER 77 >) C3H8 + CH3 = IC3H7 + CH4 8.070E+11 0.0 10110.0 !(WALKER 77*RTI*1.35) C3H8 + C2H5 = NC3H7 + C2H6 3.160E+11 0.0 12300.0 !(ALLARA 80) C3H8 + C2H5 = IC3H7 + C2H6 5.010E+10 0.0 10400.0 !(ALLARA 80) C3H8 + C2H3 = NC3H7 + C2H4 6.000E+02 3.3 10502.0 !(TSANG 88) C3H8 + C2H3 = IC3H7 + C2H4 1.000E+03 3.1 8829.0 !(TSANG 88) C3H8 + IC3H7 = NC3H7 + C3H8 1.000E+11 0.0 12900.0 !(ALLARA 80) C3H8 + AC3H5 = NC3H7 + C3H6 7.940E+11 0.0 20500.0 !(ALLARA 80) C3H8 + AC3H5 = IC3H7 + C3H6 7.940E+11 0.0 16200.0 !(EBERT 83) C3H8 + CH3O = NC3H7 + CH3OH 3.180E+11 0.0 7050.0 !(WALKER 75) C3H8 + CH3O = IC3H7 + CH3OH 7.200E+10 0.0 4470.0 !(WALKER 75) NC3H7 + O2 = C3H6 + HO2 1.000E+12 0.0 5020.0 !(84 WAR) IC3H7 = C2H4 + CH3 1.140E+11 0.0 31110.0 !(FITNIST 02/00*RTI*2.6-0.2) IC3H7 + O2 = C3H6 + HO2 2.754E+10 0.0 -2151.0 !(GULATI 88) C3H6 = SC3H5 + H 7.590E+14 0.0 101300.0 !(86 NAR/NIE) C3H6 = TC3H5 + H 1.450E+15 0.0 98060.0 !(NAROZNIK 86) C3H6 = C2H3 + CH3 1.100E+21 -1.2 97720.0 !(TSANG91) C3H6 = CH4 + C2H2 3.500E+12 0.0 70000.0 !(92HID/NAK) C3H6 + O2 = AC3H5 + HO2 1.950E+12 0.0 39000.0 !(91STO/WAL) C3H6 + O2 = SC3H5 + HO2 1.400E+13 0.0 60200.0 !(WALKER77) C3H6 + O2 = TC3H5 + HO2 7.000E+12 0.0 60200.0 !(WALKER77) C3H6 + HO2 = C3H6O + OH 1.020E+12 0.0 14964.0 !(WALKER SIC 90) C3H6 + HO2 = AC3H5 + H2O2 1.500E+11 0.0 14190.0 !(BALDWIN 84,EST) C3H6 + HO2 = SC3H5 + H2O2 7.500E+09 0.0 12570.0 !(WALKER 77,EST<) C3H6 + HO2 = TC3H5 + H2O2 3.000E+09 0.0 9930.0 !(WALKER 77,EST<) C3H6 + OH = AC3H5 + H2O 7.698E+05 2.214 622.0 !(DAGAUT92) C3H6 + OH = SC3H5 + H2O 1.013E+13 0.0 5960.0 !(DAGAUT92) C3H6 + OH = TC3H5 + H2O 1.110E+06 2.0 1450.0 !(TSANG91) C3H6 + O = C2H5 + HCO 4.689E+07 1.57 -628.0 !(MAH/FON88 30/100) C3H6 + O = CH3 + CH2HCO 3.900E+07 1.57 -628.0 !(MAH/FON88 25/100) C3H6 + O = C2H4 + CH2O 7.020E+07 1.57 -628.0 !(MAH/FON88 45/100) C3H6 + O = AC3H5 + OH 1.750E+11 0.70 5884.0 !(TSANG91) C3H6 + O = SC3H5 + OH 1.200E+11 0.70 8960.0 !(TSANG91) C3H6 + O = TC3H5 + OH 6.000E+10 0.70 7633.0 !(TSANG91) C3H6 + H = IC3H7 5.704E+09 1.16 874.0 !(SEAKINS 93=KOO) C3H6 + H = AC3H5 + H2 1.700E+05 2.5 2492.0 !(TSANG92) C3H6 + H = SC3H5 + H2 3.456E+14 0.0 17422.0 !(TSANG91 030796) C3H6 + H = TC3H5 + H2 1.670E+14 0.0 14818.0 !(TSANG91 030796) C3H6 + CH3 = AC3H5 + CH4 1.600E+11 0.0 8800.0 !(ALLARA 80) C3H6 + CH3 = SC3H5 + CH4 3.300E+11 0.0 10110.0 !(DAGAUT 88/2) C3H6 + CH3 = TC3H5 + CH4 5.000E+10 0.0 8030.0 !(DAGAUT 261090) C3H6 + C2H5 = AC3H5 + C2H6 1.000E+11 0.0 9800.0 !(EDELSON 80) C3H6 + C2H3 = C4H6 + CH3 7.200E+11 0.0 5008.0 !(91TSA) C3H6O => C2H5 + HCO 1.260E+14 0.0 58000.0 !(BENSON 64) AC3H5 + HO2 = C3H5O + OH 7.000E+12 0.0 -1000.0 !(curran) AC3H5 + H = AC3H4 + H2 6.030E+12 0.0 0.0 !(91TSA) AC3H5 + CH3 = AC3H4 + CH4 1.000E+11 0.0 0.0 !(DAGAUT 88) AC3H5 + CH2 = C4H6 + H 3.000E+13 0.0 0.0 !(91TSA) AC3H5 + C2H5 = AC3H4 + C2H6 4.000E+11 0.0 0.0 !(SCHARFE 85) AC3H5 + C2H3 = AC3H4 + C2H4 1.000E+12 0.0 0.0 !(SCHARFE 85) SC3H5 = PC3H4 + H 5.620E+12 0.0 43500.0 !(86NAR/NIE2/4) SC3H5 + O2 = CH3HCO + HCO 4.335E+12 0.0 0.0 !(SLAGLE 88) SC3H5 + HO2 => CH2CO + CH3 + OH 4.500E+12 0.0 0.0 !(=AC3H4/WALKER 90) SC3H5 + H = AC3H4 + H2 3.333E+12 0.0 0.0 !(DAGAUT 90) SC3H5 + H = PC3H4 + H2 3.333E+12 0.0 0.0 !(DAGAUT 90) SC3H5 + O => CH2CO + CH3 1.807E+14 0.0 0.0 !(DAGAUT 90) SC3H5 + CH3 = AC3H4 + CH4 1.000E+11 0.0 0.0 !(DAGAUT 88) SC3H5 + C2H5 = AC3H4 + C2H6 1.000E+11 0.0 0.0 !(DAGAUT 90) SC3H5 + C2H3 = AC3H4 + C2H4 1.000E+11 0.0 0.0 !(DAGAUT 90) TC3H5 = AC3H5 2.500E+12 0.0 47000.0 !(86OND/ZIE/8) TC3H5 + O2 = CH3CO + CH2O 5.010E+12 0.0 19000.0 !(=AC3H5+O2/89WAL) TC3H5 + O => CH2CO + CH3 1.807E+14 0.0 0.0 !(DAGAUT92 ) TC3H5 + H = PC3H4 + H2 1.000E+13 0.0 0.0 !(ESTIMEE) TC3H5 + CH3 = AC3H4 + CH4 1.000E+11 0.0 0.0 !(DAGAUT 90) TC3H5 + C2H5 = AC3H4 + C2H6 1.000E+11 0.0 0.0 !(DAGAUT 90) TC3H5 + C2H3 = AC3H4 + C2H4 1.000E+11 0.0 0.0 !(DAGAUT 90) AC3H4 + M = C3H3 + H + M 2.000E+18 0.0 80000.0 !(HIDAKA 89) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ AC3H4 = PC3H4 1.202E+15 0.0 92400.0 !(DAGAUT92) DUPLICATE AC3H4 + O2 = C3H3 + HO2 4.000E+13 0.0 61500.0 !(DAGAUT89) AC3H4 + HO2 =>C3H4O2H 1.500E+11 0.0 8000.0 !(=C2H4+HO2*bak) AC3H4 + HO2 = C3H3 + H2O2 1.800E+13 0.0 19000.0 !(ESTIMEE) AC3H4 + HO2 => CH2CO + CH2 + OH 0.500E+12 0.0 19000.0 !(90DAG/CAT) AC3H4 + HO2 => ACROL + OH 0.500E+12 0.0 19000.0 !(90DAG/CAT) AC3H4 + HO2 => C2H2 + CH2O + OH 0.500E+12 0.0 19000.0 !(90DAG/CAT) AC3H4 + OH = C3H3 + H2O 2.150E+12 0.0 -200.0 !(88LIU/MUL*RTI*6.7-2.8) AC3H4 + OH = CH2CO + CH3 1.000E+12 0.0 -393.0 !(90DAG/CAT/3) AC3H4 + OH = HCO + C2H4 1.250E+11 0.0 -393.0 !(90DAG/CAT/2) AC3H4 + OH = C2H5 + CO 1.875E+11 0.0 -393.0 !(90DAG/CAT) AC3H4 + OH = ACROL + H 3.750E+11 0.0 -393.0 !(90DAG/CAT*bak) AC3H4 + O = C2H4 + CO 1.125E-02 4.613 -4243.0 !(DAGAUT90*1.5) AC3H4 + O = C2H3 + HCO 0.500E-03 4.613 -4243.0 !(DAGAUT90) AC3H4 + O = CH2CO + CH2 1.000E-03 4.613 -4243.0 !(DAGAUT90) AC3H4 + O = C2H2 + CH2O 2.500E-03 4.613 -4243.0 !(DAGAUT90) AC3H4 + H = AC3H5 1.200E+12 0.0 2700.0 !(WAGNER 72/3) AC3H4 + H = SC3H5 8.000E+11 0.0 2000.0 !(ESTIMEE) AC3H4 + H = TC3H5 8.500E+12 0.0 2000.0 !(WAGNER 72) AC3H4 + H = C3H3 + H2 1.000E+14 0.0 15009.0 !(EST=C2H4) IC4H7 = AC3H4 + CH3 2.000E+13 0.0 51460.0 !(30/10/2000) AC3H4 + CH3 = C3H3 + CH4 1.333E+12 0.0 7700.0 !(WU 87/1.5) AC3H4 + AC3H5 = C3H3 + C3H6 9.000E+11 0.0 7700.0 !(EST/AC3H4+CH3/2) C3H4O2H => AC3H4 + HO2 3.160E+11 0.0 19500.0 !(=C2H4O2H/2) C3H4O2H => C3H4O + OH 3.160E+11 0.0 19500.0 !(=C2H4O2H/2) C3H4O => ACROL 2.450E+14 0.0 58485.0 !(77FLO/METOXIRAN) C3H4O + O2 => C3H3O + HO2 4.000E+13 0.0 61500.0 !(=OXIRAN) C3H4O + HO2 => CH2CO + CH2O + OH 1.000E+12 0.0 14340.0 !(= C4H8+HO2) C3H4O + HO2 => C3H3O + H2O2 4.000E+12 0.0 17000.0 !(=OXIRAN) C3H4O + OH => C3H3O + H2O 4.790E+13 0.0 5955.0 !(=OXIRAN) C3H3O => C2H3CO 8.510E+14 0.0 14000.0 !(=C2H3O) C3H3O + O2 => HCCO + HCO + OH 5.010E+12 0.0 19192.0 !(=AC3H5+O2) PC3H4 + M = C3H3 + H + M 4.700E+18 0.0 80000.0 !(89HID/NAK2) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ PC3H4 = C2H + CH3 4.200E+16 0.0 100000.0 !(WU/KERN87) PC3H4 + O2 = C3H3 + HO2 2.500E+12 0.0 51000.0 !(DAGAUT89) PC3H4 + O2 => HCCO + OH + CH2 1.000E+07 1.5 30100.0 !(DAGAUT 89) PC3H4 + HO2 => C2H4 + CO + OH 6.090E+09 0.0 7948.0 !(09/05/94=C2H2) PC3H4 + HO2 = CH3CO + CH2O 3.000E+12 0.0 16000.0 !(ESTIMEE) PC3H4 + HO2 = CH3HCO + HCO 4.500E+12 0.0 16000.0 !(ESTIMEE) PC3H4 + HO2 = C3H3 + H2O2 5.000E+11 0.0 19000.0 !(ESTIMEE) PC3H4 + OH = C3H3 + H2O 6.500E+02 3.0 200.0 !(DAGAUT 90/2) PC3H4 + OH = CH2CO + CH3 2.000E-04 4.5 -1000.0 !(DAGAUT90) PC3H4 + OH = HCO + C2H4 1.000E-04 4.5 -1000.0 !(DAGAUT90) PC3H4 + OH = CH2O + C2H3 1.000E-04 4.5 -1000.0 !(DAGAUT90) PC3H4 + OH = ACROL + H 1.000E-04 4.5 -1000.0 !(DAGAUT90) PC3H4 + O = CH2CO + CH2 6.400E+12 0.0 2100.0 !(DAGAUT90) PC3H4 + O = C2H3 + HCO 3.200E+12 0.0 2100.0 !(DAGAUT90) PC3H4 + O = HCCO + CH3 9.180E+12 0.0 2100.0 !(DAGAUT90) PC3H4 + O = CH2O + C2H2 3.200E+11 0.0 2100.0 !(DAGAUT90) PC3H4 + O => HCCO + CH2 + H 3.200E+11 0.0 2010.0 !(KANOFSKY 74/10) PC3H4 + H = TC3H5 1.300E+13 0.0 1999.0 !(72WAG/ZEL2*2) PC3H4 + H = C3H3 + H2 2.000E+14 0.0 15000.0 !(KIEFFER97*RTI*0.1-1.6) PC3H4 + CH3 = C3H3 + CH4 4.000E+11 0.0 7700.0 !(WU 87/5) PC3H4 + C2H3 = C3H3 + C2H4 1.000E+11 0.0 7700.0 !(DAGAUT 89/10) PC3H4 + C2H = C3H3 + C2H2 4.200E+16 0.0 100000.0 !(WU/KERN87) C3H4OH => CH2CO + CH3 3.000E+15 0.0 28000.0 !(=C2H2OH+M) C3H4OH => HCO + C2H4 0.500E+15 0.0 28000.0 !(=C2H2OH+M) C3H4OH => CH2O + C2H3 1.000E+15 0.0 28000.0 !(=C2H2OH+M) C3H4OH => ACROL + H 0.500E+15 0.0 28000.0 !(=C2H2OH+M) C3H3 + O2 = CH2CO + HCO 3.010E+10 0.0 2870.0 !(GUTMAN 86) C3H3 + HO2 = C3H2 + H2O2 2.000E+12 0.0 0.0 !(ESTIMEE) C3H3 + OH = C3H2 + H2O 5.000E+12 0.0 0.0 !(DAGAUT 90) C3H3 + OH = HCCO + CH3 5.000E+12 0.0 0.0 !(DAGAUT 90) C3H3 + O => C2H2 + HCO 1.385E+14 0.0 0.0 !(SLAGLE 90 23SIC) C3H3 + O = C2H3 + CO 4.615E+13 0.0 0.0 !(SLAGLE 90 23SIC) C3H3 + O = C2H + CH2O 4.615E+13 0.0 0.0 !(SLAGLE 90 23SIC) C3H3 + O => C2H2 + CO + H 4.615E+13 0.0 0.0 !(SLAGLE 90 23SIC) C3H3 + H = C3H2 + H2 5.000E+13 0.0 3000.0 !(MILLER 92) C3H3 + CH = IC4H3 + H 7.000E+13 0.0 0.0 !(MILLER 92) C3H3 + CH = NC4H3 + H 7.000E+13 0.0 0.0 !(MILLER 92) C3H3 + CH2 = C4H4 + H 4.000E+13 0.0 0.0 !(MILLER 92) C3H3 + CH3 = C4H6 3.330E+12 0.0 0.0 !(87WU/KERN/1.5) CH + C2H2 = C3H2 + H 1.000E+14 0.0 0.0 !(MILLER 89) C3H2 + O2 = HCCO + HCO 3.000E+10 0.0 2870.0 !(=C3H3 ) C3H2 + OH = C2H2 + HCO 5.000E+13 0.0 0.0 !(MILLER 92) C3H2 + CH2 = IC4H3 + H 3.000E+13 0.0 0.0 !(MILLER 92) C3H5O = ACROL + H 1.000E+14 0.0 19000.0 !(89WIL/CER ) ACROL = C2H3 + HCO 2.449E+16 0.0 84128.0 !(=CH3HCO) ACROL + O => C2H3CO + OH 5.010E+12 0.0 1790.0 !(WESTB) ACROL + H => C2H3CO + H2 3.380E+13 0.0 4200.0 !(WESTB) ACROL + OH => C2H3CO + H2O 1.000E+13 0.0 0.0 !(WESTB) ACROL + HO2 => C2H3CO + H2O2 1.700E+12 0.0 10700.0 !(WESTB) ACROL + CH3 => C2H3CO + CH4 1.740E+12 0.0 8440.0 !(WESTB) ACROL + C2H3 => C2H3CO + C2H4 1.740E+12 0.0 8440.0 !(WESTB) ACROL + AC3H5 => C2H3CO + C3H6 1.000E+12 0.0 8000.0 !(WESTB) ACROL + C2H5 => C2H3CO + C2H6 1.740E+12 0.0 8440.0 !(WESTB) C2H3CO + M => C2H3 + CO + M 8.600E+15 0.0 23000.0 !(WESTB) H2O/16.25/ CO/1.875/ CO2/3.75/ CH4/16.25/ C2H6/16.25/ C2H3CO + OH => ACROL + O 1.000E+12 0.0 19160.0 !(WESTB) NC4H10 = C2H5 + C2H5 2.000E+16 0.0 81300.0 !PITZ 91 NC4H10 = NC3H7 + CH3 1.000E+17 0.0 85400.0 !WESTB.86 NC4H10 = PC4H9 + H 1.580E+16 0.0 98000.0 !DEAN 85 NC4H10 = SC4H9 + H 1.000E+16 0.0 95000.0 !DEAN 85 NC4H10 + O2 = PC4H9 + HO2 2.512E+13 0.0 49000.0 !WESTB.86 NC4H10 + O2 = SC4H9 + HO2 3.981E+13 0.0 47600.0 !WESTB.86 NC4H10 + H = PC4H9 + H2 5.630E+07 2.0 7700.0 !PITZ 91 NC4H10 + H = SC4H9 + H2 4.777E+06 2.5 7369.0 !FIT 8/8/93 NC4H10 + O = PC4H9 + OH 4.890E+06 2.4 5505.0 !COHEN.86 NC4H10 + O = SC4H9 + OH 4.280E+05 2.6 2583.0 !COHEN 86 NC4H10 + OH = PC4H9 + H2O 4.140E+07 1.73 753.0 !TULLY 86 NC4H10 + OH = SC4H9 + H2O 7.234E+07 1.64 -246.0 !TULLY 86 NC4H10 + HO2 = PC4H9 + H2O2 1.700E+13 0.0 20460.0 !PITZ 88 NC4H10 + HO2 = SC4H9 + H2O2 4.000E+12 0.0 18150.0 !PITZ 88 NC4H10 + CH3 = PC4H9 + CH4 2.189E+11 0.0 11400.0 !PITZ 88 NC4H10 + CH3 = SC4H9 + CH4 2.189E+11 0.0 9600.0 !PITZ 88 NC4H10 + C2H3 = PC4H9 + C2H4 1.000E+12 0.0 18000.0 !WESTB.86 NC4H10 + C2H3 = SC4H9 + C2H4 7.943E+11 0.0 16800.0 !WESTB.86 NC4H10 + C2H5 = PC4H9 + C2H6 1.000E+11 0.0 13400.0 !WESTB.86 NC4H10 + C2H5 = SC4H9 + C2H6 1.000E+11 0.0 10400.0 !WESTB.86 NC4H10 + AC3H5 = PC4H9 + C3H6 7.943E+11 0.0 20500.0 !WESTB.86 NC4H10 + AC3H5 = SC4H9 + C3H6 3.162E+11 0.0 16400.0 !WESTB.86 NC4H10 + CH3O = PC4H9 + CH3OH 3.000E+11 0.0 7000.0 !PITZ 88 NC4H10 + CH3O = SC4H9 + CH3OH 6.000E+11 0.0 7000.0 !PITZ 88 PC4H9 = C2H5 + C2H4 2.500E+12 0.0 28500.0 !(RTI 28/06/2000) PC4H9 = C4H8 + H 1.260E+13 0.0 38600.0 !(PITZ 86) PC4H9 = SC4H9 1.390E+09 0.98 33760.0 !(WB98) PC4H9 + O2 = C4H8 + HO2 3.800E+10 0.0 -2000.0 !(PITZ 88 ) PC4H9 + HO2 = C4H8 + H2O2 2.410E+13 0.0 0.0 !(=NC3H7/TSA88) PC4H9 + OH = C4H8 + H2O 2.400E+13 0.0 0.0 !(=NC3H7/TSANG88) PC4H9 + H = C4H8 + H2 1.250E+13 0.0 0.0 !(ALLARA 80) PC4H9 + CH3 = C4H8 + CH4 2.000E+12 0.0 0.0 !(ALLARA 80) PC4H9 + C2H5 = C4H8 + C2H6 1.600E+12 0.0 0.0 !(ALLARA 80) PC4H9 + AC3H5 = C4H8 + C3H6 1.000E+12 0.0 0.0 !(ALLARA 80) SC4H9 = T2C4H8 + H 4.570E+12 0.0 34000.0 !(85TSA) SC4H9 = C2C4H8 + H 4.170E+12 0.0 34780.0 !(85TSA) SC4H9 + O2 = C4H8 + HO2 7.590E+09 0.0 -2000.0 !(PITZ 88) SC4H9 + O2 = T2C4H8 + HO2 9.000E+09 0.0 -2000.0 !(PITZ 88) SC4H9 + O2 = C2C4H8 + HO2 9.000E+09 0.0 -2000.0 !(PITZ 88) SC4H9 + HO2 = C4H8 + H2O2 2.400E+13 0.0 0.0 !(=IC3H7/TSANG88) SC4H9 + HO2 = T2C4H8 + H2O2 2.400E+13 0.0 0.0 !(=IC3H7/TSANG88) SC4H9 + HO2 = C2C4H8 + H2O2 2.400E+13 0.0 0.0 !(=IC3H7/TSANG88) SC4H9 + OH = C4H8 + H2O 2.400E+13 0.0 0.0 !(=IC3H7/TSANG88) SC4H9 + OH = T2C4H8 + H2O 2.400E+13 0.0 0.0 !(=NC3H7/TSANG88) SC4H9 + OH = C2C4H8 + H2O 2.400E+13 0.0 0.0 !(=NC3H7/TSANG88) SC4H9 + H = C4H8 + H2 3.333E+13 0.0 0.0 !(ALLARA 80/1.5) SC4H9 + H = T2C4H8 + H2 5.000E+13 0.0 0.0 !(ALLARA 80) SC4H9 + H = C2C4H8 + H2 5.000E+13 0.0 0.0 !(ALLARA 80) SC4H9 + CH3 = C4H8 + CH4 8.000E+11 0.0 0.0 !(ALLARA 80/1.25) SC4H9 + CH3 = T2C4H8 + CH4 1.000E+12 0.0 0.0 !(ALLARA 80) SC4H9 + CH3 = C2C4H8 + CH4 1.000E+12 0.0 0.0 !(ALLARA 80) C4H8 = MEALL + H 4.078E+18 -1.0 97350.0 !(PITZ 86) C4H8 = C2C4H8 4.000E+11 0.0 60000.0 !(DENTE 83/5.5) C4H8 = T2C4H8 4.000E+11 0.0 60000.0 !(DENTE 83/5.5) C4H8 = AC3H5 + CH3 1.500E+19 -1.0 73400.0 !(PITZ 88) C4H8 = C2H3 + C2H5 1.000E+19 -1.0 96770.0 !(PITZ 88) C4H8 + O2 = MEALL + HO2 4.000E+12 0.0 40000.0 !(WALKER 77EST*RTI*1.8-2.2) C4H8 + HO2 = MEALL + H2O2 1.000E+11 0.0 17060.0 !(WALKER 77) C4H8 + HO2 => CH2O + C3H6 + OH 2.500E+12 0.0 14340.0 !(89WAL*2.5) C4H8 + OH = MEALL + H2O 4.186E+06 2.0 -543.0 !(89ATK/1.5) C4H8 + OH = CH2O + NC3H7 3.440E+12 0.0 -928.0 !(89ATK*RTI*1.72) C4H8 + OH = CH3HCO + C2H5 4.000E+11 0.0 -928.0 !(89ATK*RTI/1.7) C4H8 + O = C3H6 + CH2O 7.230E+05 2.34 -1050.0 !(PITZ 86) C4H8 + O = CH3HCO + C2H4 1.300E+13 0.0 850.0 !(PITZ 86) C4H8 + O = C2H5 + CH3CO 1.625E+13 0.0 850.0 !(PITZ 84) C4H8 + O = MEALL + OH 2.600E+12 0.0 4500.0 !(WALKER 77) C4H8 + H = SC4H9 8.000E+12 0.0 1500.0 !(ALLARA 80) C4H8 + H = MEALL + H2 1.950E+13 0.0 4445.0 !(LOSER 89*3) C4H8 + CH3 = C4H73 + CH4 1.000E+11 0.0 7300.0 !(ALLARA 80) C4H8 + CH3 = MEALL + CH4 1.000E+11 0.0 7300.0 !(ALLARA 80) C4H8 + C2H5 = MEALL + C2H6 1.000E+11 0.0 8300.0 !(ALLARA 80) C4H8 + AC3H5 = MEALL + C3H6 8.000E+10 0.0 12400.0 !(ALLARA 80) C4H8 + SC3H5 = MEALL + C3H6 8.000E+10 0.0 12400.0 !(ALLARA 80) C4H8 + TC3H5 = MEALL + C3H6 8.000E+10 0.0 12400.0 !(ALLARA 80) C2C4H8 = T2C4H8 3.620E+13 0.0 61330.0 !(FIT NIST 02/00) C2C4H8 = C4H6 + H2 1.000E+13 0.0 65500.0 !(76RIC/MAR) C2C4H8 = MEALL + H 4.074E+18 -1.0 97350.0 !(PITZ 86) C2C4H8 = SC3H5 + CH3 2.000E+16 0.0 71300.0 !(SCHARFE 85) C2C4H8 + OH = MEALL + H2O 9.000E+06 2.0 -60.0 !(89ATK) C2C4H8 + O = IC3H7 + HCO 6.030E+12 0.0 0.0 !(PITZ 86) C2C4H8 + O = CH3HCO + C2H4 1.000E+12 0.0 0.0 !(PITZ 86) C2C4H8 + H = MEALL + H2 1.000E+13 0.0 3500.0 !(SUNDARAM 78) C2C4H8 + CH3 = MEALL + CH4 1.000E+11 0.0 8200.0 !(SUNDARAM 78) T2C4H8 = MEALL + H 4.074E+18 -1.0 97350.0 !(PITZ 86) T2C4H8 = SC3H5 + CH3 2.000E+16 0.0 71300.0 !(SCHARFE 85) T2C4H8 + OH = MEALL + H2O 9.000E+06 2.0 -60.0 !(89ATK) T2C4H8 + O = IC3H7 + HCO 6.030E+12 0.0 0.0 !(PITZ86) T2C4H8 + O = CH3HCO + C2H4 1.000E+12 0.0 0.0 !(PITZ 86) T2C4H8 + H = MEALL + H2 5.000E+12 0.0 3500.0 !(ALLARA 80) T2C4H8 + CH3 = MEALL + CH4 1.000E+11 0.0 8200.0 !(SUNDARAM 78) C4H711 = C2H5 + C2H2 2.00E+13 0.0 33000 ! (nancy2004) C4H73 = C2H4 + C2H3 5.000E+13 0.0 38000.0 !(85SCHARFE) C4H73 = C4H6 + H 1.000E+14 0.0 44000.0 !(RTI/16-2.2) C4H73 + O2 = C4H6 + HO2 1.020E+12 0.0 22654.0 !(08/09/2000DV) C4H73 + HO2 = C4H6 + H2O2 1.800E+12 0.0 0.0 !(=AC3H5+H/10) C4H73 + HO2 => ACROL + CH3 + OH 1.000E+12 0.0 0.0 !(MEALL ) C4H73 + OH = C4H6 + H2O 4.000E+13 0.0 0.0 !(MEALL ) C4H73 + O = C4H6 + OH 4.000E+13 0.0 0.0 !(MEALL ) C4H73 + H = C4H6 + H2 3.160E+13 0.0 0.0 !(PITZ 86) C4H73 + CH3 = C4H6 + CH4 7.940E+12 0.0 0.0 !(SCHARFE 85) C4H73 + C2H3 = C4H6 + C2H4 4.000E+12 0.0 0.0 !(PITZ 86) C4H73 + C2H5 = C4H6 + C2H6 4.000E+12 0.0 0.0 !(PITZ 86) C4H73 + C2H5 = C4H8 + C2H4 5.000E+11 0.0 0.0 !(PITZ 86) C4H73 + C2H5 = T2C4H8 + C2H4 5.000E+11 0.0 0.0 !(PITZ 86) C4H73 + C2H5 = C2C4H8 + C2H4 5.000E+11 0.0 0.0 !(PITZ 86) C4H73 + C3H3 = C4H6 + PC3H4 4.000E+12 0.0 0.0 !(=MEALL+C2H3) C4H73 + C3H3 = C4H6 + AC3H4 4.000E+12 0.0 0.0 !(=MEALL+C2H3) C4H73 + AC3H5 = C4H6 + C3H6 6.300E+12 0.0 0.0 !(ALLARA 80) C4H73 + C4H73 = C4H6 + C4H8 3.160E+12 0.0 0.0 !(SCHARFE 85) C4H73 + H2 = C4H8 + H 3.000E+12 0.0 15700.0 !(85SCHARFE) C4H73 + C2H6 = C4H8 + C2H5 3.000E+13 0.0 12300.0 !(85SCHARFE) C4H73 + C2H4 = C4H8 + C2H3 1.000E+11 0.0 15000.0 !(85SCHARFE) C4H73 + C3H6 = C4H8 + AC3H5 1.000E+11 0.0 9800.0 !(85SCHARFE) C4H73 + C4H8 = C4H8 + MEALL 1.000E+11 0.0 8300.0 !(85SCHARFE) C4H73 + T2C4H8 = C4H8 + MEALL 2.000E+11 0.0 9800.0 !(85SCHARFE) C4H73 + C2C4H8 = C4H8 + MEALL 2.000E+11 0.0 9800.0 !(85SCHARFE) C4H6 + C4H73 = NC4H5 + C4H8 6.320E+02 3.13 20010.0 !(=MEALL) C4H6 + C4H73 = IC4H5 + C4H8 6.320E+02 3.13 18010.0 !(=MEALL) MEALL = C4H6 + H 6.300E+14 0.0 49300.0 !(SCHARFE85) MEALL + O2 = C4H6 + HO2 0.200E+10 0.0 -1506.0 !(94KOJIMA C+F/5) MEALL + HO2 = C4H6 + H2O2 1.000E+12 0.0 0.0 !(13/6/97) MEALL + OH = C4H6 + H2O 4.000E+13 0.0 0.0 !(21/05/97) MEALL + O = C4H6 + OH 4.000E+13 0.0 0.0 !(21/05/97) MEALL + H = C4H6 + H2 3.160E+12 0.0 0.0 !(PITZ 86) MEALL + CH3 = C4H6 + CH4 1.000E+13 0.0 0.0 !(SCHARFE 85) MEALL + C2H3 = C4H6 + C2H4 4.000E+12 0.0 0.0 !(PITZ 86) MEALL + C2H5 = C4H6 + C2H6 4.000E+12 0.0 0.0 !(PITZ 86) MEALL + C2H5 = C4H8 + C2H4 5.000E+11 0.0 0.0 !(PITZ 86) MEALL + C2H5 = T2C4H8 + C2H4 5.000E+11 0.0 0.0 !(PITZ 86) MEALL + C2H5 = C2C4H8 + C2H4 5.000E+11 0.0 0.0 !(PITZ 86) MEALL + C3H3 = C4H6 + PC3H4 4.000E+12 0.0 0.0 !(=MEALL+C2H3) MEALL + C3H3 = C4H6 + AC3H4 4.000E+12 0.0 0.0 !(=MEALL+C2H3) MEALL + AC3H5 = C4H6 + C3H6 6.300E+12 0.0 0.0 !(ALLARA 80) MEALL + AC3H5 = C4H8 + AC3H4 1.000E+12 0.0 0.0 !(SCHARFE 85) MEALL + AC3H5 => MHD 3.200E+11 0.0 0.0 !(SCHARFE85) MHD => MEALL + AC3H5 5.000E+15 0.0 72800.0 !(SCHARFE85) MHD => CH3 + C6H9 5.000E+16 0.0 73000.0 !(SCHARFE85) MEALL + MEALL = C4H6 + C4H8 3.000E+12 0.0 0.0 !(SCHARFE 85) C3H3 + CH3 = BUTYNE 5.000E+12 0.0 0.0 !(87WU/KERN ) BUTYNE + HO2 = NC4H5 + H2O2 5.000E+11 0.0 17000.0 !(ESTIMEE) BUTYNE + HO2 = IC4H5 + H2O2 5.000E+11 0.0 17000.0 !(PC3H4) BUTYNE + OH = NC4H5 + H2O 2.600E+02 3.0 200.0 !(PC3H4) BUTYNE + OH = IC4H5 + H2O 2.600E+02 3.0 200.0 !(PC3H4) BUTYNE + OH = CH2CO + C2H5 4.000E-04 4.5 -1000.0 !(PC3H4) BUTYNE + O = C3H6 + CO 2.000E+13 0.0 1660.0 !(87CVE) BUTYNE + H = AC3H4 + CH3 1.300E+05 2.5 1000.0 !(95HID/HIG) BUTYNE + H = C2H5 + C2H2 6.500E+04 2.5 1000.0 !(95HID/HIG) BUTYNE + H = IC4H5 + H2 6.500E+13 0.0 9400.0 !(95HID/HIG) BUTYNE + H = NC4H5 + H2 6.500E+13 0.0 9400.0 !(95HID/HIG) BUTYNE + CH3 = IC4H5 + CH4 1.000E+14 0.0 19500.0 !(95HID/HIG) BUTYNE + CH3 = NC4H5 + CH4 1.000E+14 0.0 19500.0 !(95HID/HIG) BUTYN2 = C4H6 3.000E+13 0.0 65000.0 !(95HID/HIG) BUTYN2 = C4H612 3.000E+13 0.0 67000.0 !(95HID/HIG) BUTYN2 + H = PC3H4 + CH3 2.600E+05 2.5 1000.0 !(95HID/HIG) BUTYNE = C4H612 2.500E+13 0.0 65000.0 !(95HID/HIG) C4H612 = C4H6 2.500E+13 0.0 63000.0 !(95HID/HIG) C4H612 = C3H3 + CH3 2.000E+15 0.0 75000.0 !(95HID/HIG) C4H612 + H = AC3H4 + CH3 6.000E+12 0.0 2100.0 !(95HID/HIG) C4H612 + H = PC3H4 + CH3 6.000E+12 0.0 2100.0 !(95HID/HIG) IC3H7 + C2H2 = C4H6 + CH3 2.770E+10 0.0 6504.0 !(88TSA) C4H6 = C2H4 + C2H2 1.000E+14 0.0 75000.0 !(NIST) C4H6 = NC4H5 + H 1.580E+16 0.0 110000.0 !(85DEA) C4H6 + O2 = NC4H5 + HO2 2.800E+13 0.0 62500.0 !(EST WALKER95) C4H6 + O2 = IC4H5 + HO2 1.400E+12 0.0 50600.0 !(EST WALKER95) C4H6 + HO2 = NC4H5 + H2O2 2.000E+11 0.0 12600.0 !(Est Walker77) C4H6 + HO2 = IC4H5 + H2O2 1.000E+11 0.0 9920.0 !(Est Walker77) C4H6 + OH = NC4H5 + H2O 1.000E+07 2.0 7253.0 !(88LIU/MUL E>*RTI/2.29) C4H6 + OH = IC4H5 + H2O 8.000E+06 2.0 3744.0 !(88LIU/MUL E>*RTI/2.17) C4H6 + O = IC4H5 + OH 4.530E+15 -0.475 7028.0 !(93ADU/FON-85CVE) C4H6 + O = NC4H5 + OH 2.270E+15 -0.475 7028.0 !(93ADU/FON-85CVE) C4H6 + H = PC3H4 + CH3 1.300E+03 2.5 1000.0 !(RTI 26/06/2000/10) C4H6 + H = AC3H4 + CH3 1.000E+13 0.0 15000.0 !(RTI 21/06/2000) C4H6 + H = NC4H5 + H2 5.000E+15 0.0 22800.0 !(93HID/HIG) C4H6 + H = IC4H5 + H2 2.500E+15 0.0 22800.0 !(93HID/HIG) C4H6 + CH3 = NC4H5 + CH4 2.000E+14 0.0 24800.0 !(93HID/HIG E>) C4H6 + CH3 = IC4H5 + CH4 4.000E+14 0.0 22800.0 !(93HID/HIG) C4H6 + C2H3 = NC4H5 + C2H4 6.320E+02 3.13 20010.0 !(EST 14/4) C4H6 + C2H3 = IC4H5 + C2H4 6.320E+02 3.13 18010.0 !(EST 14/4) C4H6 + MEALL = NC4H5 + C4H8 6.320E+02 3.13 20010.0 !(EST 14/4) C4H6 + MEALL = IC4H5 + C4H8 6.320E+02 3.13 18010.0 !(EST 14/4) C4H6 + OH = HOC4H6 3.500E+12 0.0 -994.0 !(88LIU/MUL/2 1BAR) HOC4H6 => OC4H6 + H 5.000E+14 0.0 28000.0 !(C2H2OH/10) C4H6 + O => OC4H6 3.000E+13 0.0 80.0 !(85CVE*2.14 RTI) OC4H6 => C3H6 + CO 2.000E+13 0.0 57000.0 !(11/03/98) OC4H6 => C2H4 + CH2CO 5.000E+14 1.0 78000.0 !(07/07/2000) OC4H6 + O => C2H3O + C2H3O 1.200E+08 1.44 530.0 !(C2H4) OC4H6 + OH => CH2CO + C2H3 + H2O 2.024E+13 0.0 5955.0 !(C2H4) OC4H6 + HO2 => C2H3O + C2H3O + OH 5.000E+12 0.0 14964.0 !(C3H6*5) OC4H6 + H => C4H5O + H2 4.100E+09 1.16 2405.0 !(CH3HCO) OC4H6 + OH => C4H5O + H2O 2.350E+10 0.73 -1113.0 !(CH3HCO) OC4H6 + HO2 => C4H5O + H2O2 1.700E+12 0.0 10700.0 !(CH3HCO) OC4H6 + O => C4H5O + OH 5.850E+12 0.0 1808.0 !(CH3HCO) OC4H6 + CH3 => C4H5O + CH4 1.700E+12 0.0 8440.0 !(CH3HCO) OC4H6 + C2H3 => C4H5O + C2H4 1.700E+12 0.0 8440.0 !(CH3HCO+CH3) OC4H6 + AC3H5 => C4H5O + C3H6 1.700E+12 0.0 8440.0 !(CH3HCO+CH3) C4H6 + HO2 =>C4H6O2H 2.000E+11 0.0 8000.0 !(C2H4) C4H6O2H => ACROL + OH + CH2 1.000E+10 0.0 19500.0 !(C2H4O2H) C4H6O2H => OC4H6 + OH 2.000E+11 0.0 19500.0 !(C2H4O2H) C4H5O + H => OC4H6 5.000E+12 0.0 0.0 !(12/03/98) C4H5O + O2 => ACROL + CO + OH 1.000E+12 0.0 25000.0 !(12/11/97 C2H2OH) C4H5O => CH2CO + C2H3 1.000E+15 0.0 65000.0 !(7/5/97) C4H5O => CO + C2H2 + CH3 0.500E+15 0.0 65000.0 !(14/5/97 /2) C4H5O => CO + AC3H5 5.000E+14 0.0 60000.0 !(7/5/97) IC4H5 + O2 = C2H3CO + CH2O 2.000E+11 0.0 14000.0 !(estimee) IC4H5 + O => CH2CO + C2H3 1.000E+13 0.0 2000.0 !(C2H3+O <23/4/97) IC4H5 + HO2 = CH2CO + C2H3 + OH 1.000E+12 0.0 2000.0 !(C2H3+HO2<30/5/97) IC4H5 + HO2 => C4H5O + OH 1.000E+13 0.0 2000.0 !(C2H3+HO2<23/4/97) C3H6 + IC4H5 = AC3H5 + C4H6 1.000E+11 0.0 9800.0 !(C2H5 14/5/97) NC4H5 = C2H3 + C2H2 5.000E+13 0.0 44000.0 !(93HID/HIG) NC4H5 + O2 = ACROL + HCO 2.000E+11 0.0 14000.0 !(26/6/97 *2) NC4H5 + O => AC3H5 + CO 1.000E+13 0.0 2000.0 !(C2H3+O <23/4/97) NC4H5 + OH = C4H4 + H2O 2.000E+07 2.0 1000.0 !(MILLER 92) NC4H5 + HO2 => AC3H5 + CO + OH 1.000E+13 0.0 0.0 !(C2H3+HO2 3/10/97*) NC4H5 + H = C4H4 + H2 1.000E+14 0.0 0.0 !(LINDSTEDT 95*RTI*7.2-2.4) NC4H5 + H = IC4H5 + H 1.000E+14 0.0 0.0 !(MILLER 92) NC4H5 + C2H2 = C4H6 + C2H 1.800E+11 0.0 17300.0 !(20/07/2000) NC4H5 + CH2O = C4H6 + HCO 4.000E+12 0.0 8840.0 !(20/07/2000) C3H6 + NC4H5 = AC3H5 + C4H6 1.000E+11 0.0 9800.0 !(C2H5 14/5/97) IC4H5 + C2H2 = C4H6 + C2H 1.800E+11 0.0 17300.0 !(20/07/2000) IC4H5 + CH2O = C4H6 + HCO 4.000E+12 0.0 8840.0 !(20/07/2000) C4H4 = C2H2 + C2H2 3.200E+13 0.0 77100.0 !(KURZ/FRA89) C4H4 + M = NC4H3 + H + M 1.000E+20 0.0 99300.0 !(KURZ/FRA89) C4H4 = IC4H3 + H 6.300E+13 0.0 87100.0 !(92HID/FRA89) C4H4 = C4H2 + H2 1.260E+15 0.0 94700.0 !(KURZ/FRA89) C4H4 + O2 = NC4H3 + HO2 1.000E+13 0.0 63200.0 !(Est Walker95) C4H4 + O2 = IC4H3 + HO2 1.000E+13 0.0 44640.0 !(Est Walker95) C4H4 + HO2 = NC4H3 + H2O2 2.000E+11 0.0 12600.0 !(Est C4H6) C4H4 + HO2 = IC4H3 + H2O2 1.000E+11 0.0 9920.0 !(Est C4H6) C4H4 + HO2 = C3H3 + HCO + OH 4.000E+11 0.0 8000.0 !(=C2H4+HO2*2) C4H4 + OH = IC4H3 + H2O 2.000E+07 2.0 2000.0 !(MILLER 92) C4H4 + OH = NC4H3 + H2O 7.500E+06 2.0 5000.0 !(MILLER 92) C4H4 + O = AC3H4 + CO 3.000E+13 0.0 1810.0 !(LINDST95) C4H4 + H = IC4H3 + H2 3.330E+05 2.53 9240.0 !(Wang97*RTI/26-8.8) C4H4 + H = NC4H3 + H2 2.000E+07 2.0 15000.0 !(MILLER 92) C4H4 + C2H = IC4H3 + C2H2 3.980E+13 0.0 0.0 !(LINDST95) C4H4 + CH3 = IC4H3 + CH4 1.660E+01 3.7 9499.0 !(C2H4) C4H4 + NC4H5 = IC4H3 + C4H6 4.000E+11 0.0 5000.0 !(18/07/2000) C4H4 + IC4H5 = IC4H3 + C4H6 4.000E+11 0.0 5000.0 !(18/07/2000) C2H2 + C2H2 = IC4H3 + H 6.310E+13 0.0 41600.0 !(88DUR/AMO) IC4H3 + O2 = CH2CO + HCCO 1.000E+12 0.0 0.0 !(MILLER 92) IC4H3 + OH = C4H2 + H2O 3.000E+13 0.0 0.0 !(MILLER 92) IC4H3 + O = CH2CO + C2H 2.000E+13 0.0 0.0 !(MILLER 92) IC4H3 + O = H2C4O + H 2.000E+13 0.0 0.0 !(MILLER 92) IC4H3 + H = C4H2 + H2 5.000E+13 0.0 0.0 !(MILLER 92) IC4H3 + CH2 = AC3H4 + C2H 2.000E+13 0.0 0.0 !(MILLER 92) NC4H3 + OH = C4H2 + H2O 3.000E+13 0.0 0.0 !(LINDST95) NC4H3 + H = C4H2 + H2 5.000E+13 0.0 0.0 !(LINDST95) NC4H3 + H = IC4H3 + H 1.000E+14 0.0 0.0 !(MILLER 92) H2C4O + OH = CH2CO + HCCO 1.000E+07 2.0 2000.0 !(MILLER 92) H2C4O + H = C2H2 + HCCO 5.000E+13 0.0 3000.0 !(MILLER 92) C2H2 + C2H = C4H2 + H 1.820E+14 0.0 467.0 !(91SHI/MIC) C4H2 + M = C4H + H + M 3.500E+17 0.0 80065.0 !(78TAN/GAR) C4H2 + OH = H2C4O + H 6.660E+12 0.0 -410.0 !(MILLER 92) C4H2 + O = C3H2 + CO 1.200E+12 0.0 0.0 !(MILLER 89) C4H + O2 = C2H + CO + CO 1.000E+14 0.0 0.0 !(FRENKLACH 87) ! !********************** Sub-mec monoaromatics ************************** C3H3 + C3H3 = C6H615 4.000E+12 0.0 0.0 !(LINDST95/2.5) C6H615 = HEX1245 1.800E+11 0.0 35804.0 !(LINDST95/3) HEX1245 = MC6H6 5.000E+11 0.0 22081.0 !(LINDST95) MC6H6 = FULVENE 4.260E+13 0.0 49282.0 !(LINDST95) MC6H6 = C6H6 3.790E+13 0.0 22000.0 !(EST 31/08/95) FULVENE = C6H6 5.500E+13 0.0 66080.0 !(81GAY/GIL*RTI*57-12) C3H3 + AC3H4 = C6H6 + H 1.400E+12 0.0 12800.0 !(RTI 26/06/2000 Ea+2800) C3H3 + PC3H4 = C6H6 + H 1.400E+12 0.0 12800.0 !(RTI 27/06/2000 idAC3H4) C3H3 + C3H3 = C6H6 3.000E+11 0.0 0.0 !(87WU/KER*RTI) C4H4 + C2H3 = C6H6 + H 1.900E+12 0.0 3510.0 !(96LIN/SKE E+1000) NC4H5 + C2H2 = C6H6 + H 2.800E+03 2.9 1400.0 !(MILLER 92 1bar?) NC4H3 + C2H3 = C6H6 2.870E+14 0.0 817.0 !(88DUR/AMO*RTI) C6H6 = C4H4 + C2H2 9.000E+15 0.0 107430.0 !(92BAU/COB) C3H3 + C3H3 = C6H5 + H 1.000E+13 0.0 0.0 !(MILLER 92) NC4H3 + C2H2 = C6H5 2.800E+03 2.9 1400.0 !(MILLER 92) !**************************** Sub mec Cyclopentadiene ********************************** C5H5 + HO2 = C5H5O13 + OH 2.000E+13 0.0 0.0 !(EMD/BRE 92/3 bak*) C5H5 + OH = C5H4OH + H 3.000E+14 0.0 0.0 !(EMD/BRE 92bak*10) C5H5 + OH = C4H6 + CO 1.500E+14 0.0 0.0 !(20/07/2000) C5H5 + H = CPD 2.000E+14 0.0 0.0 !(EMD/BRE 92 *2) C5H4O + H = NC4H5 + CO 1.710E+13 0.0 0.0 !(Ce travail*) C5H5 + O = C5H4O + H 5.000E+14 0.0 0.0 !(Ce travail) C5H5 + O = NC4H5 + CO 2.000E+14 0.0 0.0 !(EMD/BRE 92*2bak) C5H5O13 = NC4H5 + CO 2.510E+11 0.0 43900.0 !(EMD/BRE 92) C5H4OH = C5H4O + H 2.100E+13 0.0 48000.0 !(EMD/BRE 92) C5H4O => CO + C4H4 1.000E+12 0.0 53000.0 !(EMD/BRE 92*RTI*1076-7.5) CPD + O2 = C5H5 + HO2 2.000E+13 0.0 25000.0 !(EMD/BRE 92) CPD + HO2 = C5H5 + H2O2 2.000E+12 0.0 11660.0 !(EMD/BRE 92) CPD + OH = C5H5 + H2O 3.430E+09 1.18 -447.0 !(EMD/BRE 92) CPD + H = C5H5 + H2 2.190E+08 1.77 3000.0 !(EMD/BRE 92) CPD + H = C3H3 + C2H4 3.000E+12 0.0 0.0 !(21/07/2000) CPD + O = C5H5 + OH 1.810E+13 0.0 3080.0 !(EMD/BRE 92) !************************************************************************************************ CPD + CH3 = C5H5 + CH4 3.110E+11 0.0 5500.0 !(20/07/2000) CPD + C2H3 = C5H5 + C2H4 3.110E+11 0.0 5500.0 !(20/07/2000) CPD + C2H5 = C5H5 + C2H6 3.110E+11 0.0 5500.0 !(20/07/2000) CPD + NC4H5 = C5H5 + C4H6 3.110E+11 0.0 5500.0 !(20/07/2000) CPD + IC4H5 = C5H5 + C4H6 3.110E+11 0.0 5500.0 !(20/07/2000) CPD + C6H5 = C5H5 + C6H6 3.110E+11 0.0 5500.0 !(97BUR/DVI) CPD + O2 => C3H4O + CH2CO 3.000E+08 0.0 3000.0 !(21/07/2000) !************************************************************************************************ C6H5 + H = C6H6 2.200E+14 0.0 0.0 !(EMD/BRE 92) C6H6 + O2 = C6H5 + HO2 6.300E+13 0.0 60000.0 !(EMD/BRE 92) C6H6 + HO2 = C6H5 + H2O2 1.520E+11 0.0 17000.0 !(ESTIMEE bak) C6H6 + OH = C6H5 + H2O 2.110E+13 0.0 4570.0 !(EMD/BRE 92) C6H6 + H = C6H5 + H2 2.500E+14 0.0 16000.0 !(EMD/BRE 92) C6H6 + O = C6H5O + H 3.560E+01 3.8 940.0 !(BAULCH 94) !************************************************************************************************* C6H6 + CH3 = C6H5 + CH4 2.000E+12 0.0 15000.0 !(89ZHA/AHO 20/07/2000) C6H6 + C2H5 = C6H5 + C2H6 2.000E+12 0.0 15000.0 !(20/07/2000) C6H6 + C2H3 = C6H5 + C2H4 2.000E+12 0.0 15000.0 !(20/07/2000) C6H6 + NC4H5 = C6H5 + C4H6 2.000E+12 0.0 15000.0 !(20/07/2000) C6H6 + IC4H5 = C6H5 + C4H6 2.000E+12 0.0 15000.0 !(20/07/2000) !************************************************************************************************* !C6H5 + CH4 = C6H6 + CH3 6.00E12 0.0 12320.0 ! [Tokmakov et al. 1999] C6H5 + O2 = C6H5O + O 2.090E+12 0.0 7470.0 !(EMD/BRE 92) !C6H5 + O2 = C6H5O + O 2.600E+13 0.0 6120.0 !(Sivarakrish) C6H5 + HO2 = C6H5O + OH 5.000E+13 0.0 1000.0 !(BITTKER 91) C6H5 + OH = C6H5O + H 5.000E+13 0.0 0.0 !(MILLER 92) C6H5 + C2H = PHC2H 3.000E+08 0.0 1391.0 !(TAN96) C6H5 + C2H4 = STYREN + H 1.430E+08 1.22 3540.0 !(FITNIST98/RTI) C6H5 + C2H2 = PHC2H + H 1.000E+13 0.0 7647.0 !(96HEC/HIP*RTI) C6H5 + C4H2 = PHC2H + C2H 2.000E+13 0.0 0.0 !(FRENKLACK 84) C6H5 + C4H4 = PHC2H + C2H3 1.000E+13 0.0 7647.0 !(96HEC/HIP*RTI) C6H5O = C5H5 + CO 5.000E+15 0.0 64000.0 !(RTI*0.03-2.5 1bar) C6H5O + H = C6H5OH 2.500E+14 0.0 0.0 !(EMD/BRE 92) !C6H5O + H = C6H5OH 4.430E+60 -13.232 30010.0 !(richter) C6H5OH + OH = C6H5O + H2O 6.000E+12 0.0 0.0 !(EMD/BRE 92) C6H5OH + H = C6H6 + OH 2.210E+13 0.0 7910.0 !(EMD/BRE 92) C6H5OH + H = C6H5O + H2 1.150E+14 0.0 12400.0 !(EMD/BRE 92) C6H5OH + O = C6H5O + OH 2.810E+13 0.0 7352.0 !(EMD/BRE 92) !************************************************************************************************* C6H5OH + CH3 = C6H5O + CH4 3.000E+02 3.0 7650.0 !(C2H5OH*2 MarinOv 20/07/2000) C6H5OH + C2H5 = C6H5O + C2H6 3.000E+02 3.0 7650.0 !(C2H5OH*2 MarinOv 20/07/2000) C6H5OH + C2H3 = C6H5O + C2H4 3.000E+02 3.0 7650.0 !(C2H5OH*2 MarinOv 20/07/2000) C6H5OH + NC4H5 = C6H5O + C4H6 3.000E+02 3.0 7650.0 !(C2H5OH*2 MarinOv 20/07/2000) C6H5OH + IC4H5 = C6H5O + C4H6 3.000E+02 3.0 7650.0 !(C2H5OH*2 MarinOv 20/07/2000) C6H5OH + C5H5 = C6H5O + CPD 3.000E+02 3.0 7650.0 !(C2H5OH*2 MarinOv 20/07/2000) C6H5OH + C6H5 = C6H5O + C6H6 3.000E+02 3.0 7650.0 !(C2H5OH*2 MarinOv 20/07/2000) !************************************************************************************************* TOLUEN = C6H5 + CH3 1.400E+16 0.0 99800.0 !(92GLA/BRE) TOLUEN = PHCH2 + H 3.000E+15 0.0 88194.0 !(88MUL/COB*RTI*1.50) TOLUEN + O2 = PHCH2 + HO2 1.800E+12 0.0 39717.0 !(sivarakrischn) TOLUEN + HO2 = PHCH2 + H2O2 3.000E+14 0.0 22010.0 !(ENG98/RTI) TOLUEN + OH = PHCH2 + H2O 1.000E+13 0.0 2180.0 !(FITNIST 98) TOLUEN + O = PHCH2 + OH 6.300E+11 0.0 0.0 !(90HOF/KLA) TOLUEN + H = PHCH2 + H2 5.000E+14 0.0 12499.0 !(89BAA/FRA) TOLUEN + H = C6H6 + CH3 5.780E+13 0.0 8088.0 !(94BAU/CO) TOLUEN + CH3 = PHCH2 + CH4 8.880E+10 0.0 8754.0 !(FIT 201296) TOLUEN + C2H5 = PHCH2 + C2H6 1.008E+11 0.0 9514.0 !(FITNIST) TOLUEN + C6H5 = PHCH2 + C6H6 2.100E+12 0.0 4400.0 !(92EMD/BRE) TOLUEN + NC4H5 = PHCH2 + C4H6 4.000E+12 0.0 7500.0 !(RTI) TOLUEN + C2H3 = PHCH2 + C2H4 4.000E+12 0.0 7500.0 !(RTI) NC4H5 + AC3H4 = TOLUEN + H 2.000E+11 0.0 3700.0 !(KERN 88) NC4H5 + PC3H4 = TOLUEN + H 6.320E+11 0.0 3700.0 !(84COL/BIT*2) PHCH2 = C4H4 + C3H3 2.000E+14 0.0 83600.0 !(COLKET/SEERY 94) PHCH2 = C5H5 + C2H2 6.030E+13 0.0 70000.0 !(COLKET/SEERY 94) PHCH2 + O2 = PHHCO + OH 6.310E+12 0.0 43000.0 !(84BRE/LIT) PHCH2 + HO2 = PHCH2O + OH 5.000E+12 0.0 0.0 !(Rixhter (hippler 90)) PHCH2O = PHHCO + H 1.300E+14 0.0 1100.0 !(84BRE/LIT) PHCH2 + OH = PHCH2OH 2.000E+13 0.0 0.0 !(91HIP/REI) PHCH2 + O = PHHCO + H 1.580E+13 0.0 0.0 !(84BRE/LIT) PHCH2 + O = C6H5 + CH2O 1.000E+13 0.0 0.0 !(92EMD/BRE/8GP) PHCH2 + C3H3 = TOLUEN + C3H2 1.000E+12 0.0 0.0 !(BRAUN EST) PHCH2 + C6H5OH = TOLUEN + C6H5O 1.050E+11 0.0 9500.0 !(92EMD/BRE) PHCH2OH + O2 => PHHCO + HO2 + H 2.000E+14 0.0 41400.0 !(92EMD/BRE) PHCH2OH + OH => PHHCO + H2O + H 8.430E+12 0.0 2583.0 !(92EMD/BRE) PHCH2OH + H = C6H6 + CH2OH 1.200E+13 0.0 5148.0 !(92EMD/BRE) PHCH2OH + PHCH2 => PHHCO + TOLUEN + H 2.110E+11 0.0 9500.0 !(92EMD/BRE) PHCH2OH + C6H5 => PHHCO + C6H6 + H 1.400E+12 0.0 4400.0 !(92EMD/BRE) PHHCO = PHCO + H 3.980E+15 0.0 83701.0 !(86GRE/COL) PHHCO + O2 = PHCO + HO2 1.020E+13 0.0 39000.0 !(EST/CH2O+O2/2) PHHCO + HO2 = PHCO + H2O2 2.000E+12 0.0 11665.0 !(EST/CH2O+HO2/2) PHHCO + OH = PHCO + H2O 1.710E+9 1.18 -447.0 !(92EMD/BRE) PHHCO + OH = C6H5OH + HCO 1.200E+13 0.0 5123.0 !(EST/TOLUEN+H) PHHCO + O = PHCO + OH 9.040E+12 0.0 3080.0 !(92EMD/BRE) PHHCO + H = PHCO + H2 5.000E+13 0.0 4928.0 !(92EMD/BRE) PHHCO + H = C6H6 + HCO 1.200E+13 0.0 5148.0 !(92EMD/BRE) PHHCO + CH3 = PHCO + CH4 2.770E+03 2.81 5773.0 !(92EMD/BRE) PHHCO + C6H5 = PHCO + C6H6 7.010E+11 0.0 4400.0 !(92EMD/BRE) PHCO = C6H5 + CO 3.980E+14 0.0 29401.0 !(71SOL/BEN2) PHCO + O2 = C6H5O + CO2 3.000E+10 0.0 2870.0 !(EST/C3H3+O2) PHCO + HO2 => C6H5 + CO2 + OH 2.000E+13 0.0 0.0 !(EST/RAD+HO2) PHC2H5 + H = C2H5 + C6H6 2.400E+13 0.0 5123.0 !(86ROB/TSA*DAG*2 id tOluen 06/10/2000) PHC2H5 = PHCH2 + CH3 2.000E+16 0.0 77200.0 !(90BRA/HIP) PHC2H5 = C6H6 + C2H4 1.150E+09 0.0 51699.0 !(70CLA/PRI) PHC2H5 = BPHC2H4 + H 2.510E+15 0.0 81260.0 !(88MUL/TRO3) PHC2H5 = APHC2H4 + H 2.510E+15 0.0 83260.0 !(88MUL/TRO3 idBPHC2H4 +2KCal 09/10/2000) PHC2H5 + HO2 = BPHC2H4 + H2O2 9.800E+10 0.0 12584.0 !(EST/WALKER77) PHC2H5 + OH = BPHC2H4 + H2O 5.200E+12 0.0 00000.0 !(92BAU/COB) PHC2H5 + OH = STYREN + H2O + H 8.340E+12 0.0 2583.0 ! [Richter(Emdee et al. 1992)] PHC2H5 + H = BPHC2H4 + H2 8.000E-05 5.5 335.0 !(88MUL/TRO3) PHC2H5 + CH3 = BPHC2H4 + CH4 1.000E+12 0.0 10000.0 !(88BRO/MUL/RTI) C6H5 + C2H5 = PHC2H5 1.000E+13 0.0 0.0 !(RTI) BPHC2H4 = STYREN + H 3.160E+13 0.0 50670.0 !(88BRO/MUL) APHC2H4 = STYREN + H 3.160E+13 0.0 50670.0 !(88BRO/MUL idBPHC2H4 09/10/2000) APHC2H4 = C6H5 + C2H4 1.000E+14 0.0 35000.0 !(RTI 07/10/2000) STYREN = C6H6 + C2H2 1.600E+11 0.0 58438.0 !(88MUL/TRO) NC4H5 + C4H4 = STYREN + H 3.160E+11 0.0 3700.0 !(EST NC4H5+PC3H4) C4H4 + C4H4 = STYREN 1.480E+14 0.0 38003.0 !(84LUN/HEI) !************************************** Propylbenzene ******************************************* PHC3H7 = APHC3H6 + H 8.000E+15 0.0 100210.0 !(RTI Est/ent) PHC3H7 + H = APHC3H6 + H2 1.330E+06 2.54 6756.0 !(88TSA/RTI idC3H8) PHC3H7 + O = APHC3H6 + OH 1.930E+05 2.68 3716.0 !(88TSA/RTI idC3H8) PHC3H7 + OH = APHC3H6 + H2O 3.160E+07 1.8 934.0 !(RTI idC3H8) PHC3H7 + HO2 = APHC3H6 + H2O2 4.760E+04 2.55 16494.0 !(88TSA/RTI idC3H8) PHC3H7 + O2 = APHC3H6 + HO2 4.000E+13 0.0 50600.0 !(RTI CalC 09/10/2000) PHC3H7 + CH3 = APHC3H6 + CH4 5.000E+12 0.0 11710.0 !(RTI idC3H8*) PHC3H7 + C2H3 = APHC3H6 + C2H4 6.000E+02 3.3 10502.0 !(RTI idC3H8) PHC3H7 + C2H5 = APHC3H6 + C2H6 3.160E+11 0.0 12300.0 !(RTI idC3H8) PHC3H7 + AC3H5 = APHC3H6 + C3H6 7.940E+11 0.0 20500.0 !(RTI idC3H8) PHC3H7 + TC3H5 = APHC3H6 + C3H6 7.940E+11 0.0 20500.0 !(RTI idC3H8) PHC3H7 + SC3H5 = APHC3H6 + C3H6 7.940E+11 0.0 20500.0 !(RTI idC3H8) PHC3H7 + C6H5 = APHC3H6 + C6H6 7.940E+11 0.0 20500.0 !(RTI idC3H8 06/10/2000) PHC3H7 + PHCH2 = APHC3H6 + TOLUEN 7.940E+11 0.0 20500.0 !(RTI idC3H8) PHC3H7 +BPHC2H4 = APHC3H6 + PHC2H5 7.940E+11 0.0 20500.0 !(RTI idC3H8) PHC3H7 + CH3O = APHC3H6 + CH3OH 3.180E+11 0.0 7050.0 !(RTI idC3H8) APHC3H6 = PHCH2 + C2H4 1.000E+14 0.0 13000.0 !(RTI) PHC3H7 = BPHC3H6 + H 8.000E+15 0.0 99110.0 !(RTI Est/ent) PHC3H7 + H = BPHC3H6 + H2 1.014E+04 2.88 2931.0 !(FITNIST/RTIidC3H8) PHC3H7 + O = BPHC3H6 + OH 4.770E+04 2.71 2106.0 !(88TSA/RTI idC3H8) PHC3H7 + OH = BPHC3H6 + H2O 7.080E+06 1.9 -159.0 !(idC3H8 COHen 91) PHC3H7 + HO2 = BPHC3H6 + H2O2 9.640E+03 2.6 13910.0 !(RTI idC3H8) PHC3H7 + O2 = BPHC3H6 + HO2 4.000E+13 0.0 49500.0 !(CalC 09/10/2000) PHC3H7 + CH3 = BPHC3H6 + CH4 6.000E+11 0.0 10120.0 !(RTI idC3H8) PHC3H7 + C2H3 = BPHC3H6 + C2H4 1.000E+03 3.1 8829.0 !(RTI idC3H8) PHC3H7 + C2H5 = BPHC3H6 + C2H6 5.010E+10 0.0 10400.0 !(RTI idC3H8) PHC3H7 + AC3H5 = BPHC3H6 + C3H6 7.940E+11 0.0 16200.0 !(RTI idC3H8) PHC3H7 + TC3H5 = BPHC3H6 + C3H6 7.940E+11 0.0 16200.0 !(RTI idC3H8) PHC3H7 + SC3H5 = BPHC3H6 + C3H6 7.940E+11 0.0 16200.0 !(RTI idC3H8) PHC3H7 + C6H5 = BPHC3H6 + C6H6 7.940E+11 0.0 16200.0 !(RTI idC3H8 06/10/2000) PHC3H7 + PHCH2 = BPHC3H6 + TOLUEN 7.940E+11 0.0 16200.0 !(RTI idC3H8) PHC3H7 +BPHC2H4 = BPHC3H6 + PHC2H5 7.940E+11 0.0 16200.0 !(RTI idC3H8) PHC3H7 + CH3O = BPHC3H6 + CH3OH 7.200E+10 0.0 4470.0 !(RTI idC3H8) BPHC3H6 = C6H5 + C3H6 1.000E+14 0.0 34800.0 !(09/10/2000) BPHC3H6 = BPHPROPY 2.000E+11 0.0 20000.0 !(LITZ/BRE 86 06/10/2000) BPHPROPY = STYREN + CH3 1.000E+14 0.0 24000.0 !(15/10/2000) BPHC3H6 + O = PHCH2 + CH3HCO 2.000E+13 0.0 4000.0 !(RTI) BPHC3H6 + OH = TOLUEN + CH3HCO 2.000E+13 0.0 4000.0 !(RTI) BPHC3H6 + HO2 => PHCH2 + CH3HCO + OH 2.000E+13 0.0 4000.0 !(RTI) PHC3H7 = CPHC3H6 + H 8.000E+15 0.0 86210.0 !(!(RTI Est/ent) PHC3H7 + H = CPHC3H6 + H2 1.014E+04 2.88 1931.0 !(RTI 09/10/2000 idC3H8) PHC3H7 + O = CPHC3H6 + OH 4.770E+04 2.71 1106.0 !(RTI 09/10/2000) PHC3H7 + OH = CPHC3H6 + H2O 7.080E+06 1.9 -1159.0 !(id C3H8 COHen 91) PHC3H7 + HO2 = CPHC3H6 + H2O2 9.640E+03 2.6 12910.0 !(RTI 09/10/2000) PHC3H7 + O2 = CPHC3H6 + HO2 4.000E+13 0.0 35800.0 !(CalC 09/10/2000) PHC3H7 + CH3 = CPHC3H6 + CH4 6.000E+11 0.0 10120.0 !(RTI idC3H8) PHC3H7 + C2H3 = CPHC3H6 + C2H4 1.000E+03 3.1 8829.0 !(RTI idC3H8) PHC3H7 + C2H5 = CPHC3H6 + C2H6 5.010E+10 0.0 10400.0 !(RTI idC3H8) PHC3H7 + AC3H5 = CPHC3H6 + C3H6 7.940E+11 0.0 16200.0 !(RTI idC3H8) PHC3H7 + TC3H5 = CPHC3H6 + C3H6 7.940E+11 0.0 16200.0 !(RTI idC3H8) PHC3H7 + SC3H5 = CPHC3H6 + C3H6 7.940E+11 0.0 16200.0 !(RTI idC3H8) PHC3H7 + C6H5 = CPHC3H6 + C6H6 7.940E+11 0.0 16200.0 !(RTI idC3H8 06/10/2000) PHC3H7 + PHCH2 = CPHC3H6 + TOLUEN 7.940E+11 0.0 16200.0 !(RTI idC3H8) PHC3H7 +BPHC2H4 = CPHC3H6 + PHC2H5 7.940E+11 0.0 16200.0 !(RTI idC3H8) PHC3H7 + CH3O = CPHC3H6 + CH3OH 7.200E+10 0.0 4470.0 !(RTI idC3H8) !********************************************************************************************* CPHC3H6 = STYREN + CH3 1.000E+14 0.0 34850.0 !(RTI) CPHC3H6 + O = PHHCO + C2H5 1.600E+13 0.0 000.0 !(bak) CPHC3H6 + OH = PHHCO + C2H6 1.600E+13 0.0 000.0 !(bak) CPHC3H6 + HO2 => PHHCO + C2H5 + OH 5.000E+12 0.0 0.0 !(RTI) PHC3H7 + H = NC3H7 + C6H6 2.400E+13 0.0 5123.0 !(86ROB/TSA*DAG*2 id tOluen 06/10/2000) PHC3H7 = C6H5 + NC3H7 5.000E+16 0.0 86500.0 !(RTI 09/10/2000) PHC3H7 = PHCH2 + C2H5 5.000E+16 0.0 74500.0 !(RTI 09/10/2000) PHC3H7 = APHC2H4 + CH3 5.000E+16 0.0 77500.0 !(RTI 09/10/2000) ! !************************ Sub mec n-paraffines ******************************* AC5H11 = BC5H11 9.838E+10 0.0 19660.0 !(FIT/19/06/96) AC5H11 = C2H4 + NC3H7 4.500E+13 0.0 28700.0 !(id NanCy RTI*2.25) AC5H11 = AC5H10 + H 4.260E+13 0.0 38600.0 !(ALLARA80) AC5H11 + O2 = AC5H10 + HO2 2.759E+10 0.0 -2000.0 !(=PC4H9+O2) AC5H11 + OH = AC5H10 + H2O 2.430E+13 0.0 0.0 !(=PC4H9+OH) AC5H11 + O = CH2O + PC4H9 5.000E+14 0.0 0.0 !(TC4H9+O/88HER) AC5H11 + H = AC5H10 + H2 1.250E+13 0.0 0.0 !(EST/PC4H9/ALLARA) BC5H11 = C3H6 + C2H5 4.500E+13 0.0 29700.0 !(id NanCy RTI*2.25) BC5H11 = AC5H10 + H 6.300E+12 0.0 40400.0 !(EST A/EA/ALLA.87) BC5H11 = C2C5H10 + H 5.000E+12 0.0 37900.0 !(ALLARA80) BC5H11 = T2C5H10 + H 5.000E+12 0.0 37900.0 !(ALLARA80) BC5H11 + O2 = AC5H10 + HO2 2.000E+11 0.0 5020.0 !(NC3H7+O2/5) BC5H11 + O2 = T2C5H10 + HO2 2.000E+11 0.0 5020.0 !(NC3H7+O2/5) BC5H11 + O2 = C2C5H10 + HO2 1.000E+11 0.0 5020.0 !(NC3H7+O2/10) BC5H11 + HO2 = C2C5H10 + H2O2 2.400E+13 0.0 0.0 !(SC4H9+HO2) BC5H11 + HO2 = T2C5H10 + H2O2 2.400E+13 0.0 0.0 !(SC4H9+HO2) BC5H11 + HO2 => NC3H7 + CH3HCO + OH 2.430E+13 0.0 0.0 !(IC4H9+HO2/90TSA) BC5H11 + OH = AC5H10 + H2O 2.400E+13 0.0 0.0 !(SC4H9+OH) BC5H11 + OH = C2C5H10 + H2O 2.400E+13 0.0 0.0 !(SC4H9+OH) BC5H11 + OH = T2C5H10 + H2O 2.400E+13 0.0 0.0 !(SC4H9+OH) BC5H11 + O = NC3H7 + CH3HCO 5.000E+14 0.0 0.0 !(TC4H9+O/88HER) BC5H11 + H = C2C5H10 + H2 5.000E+13 0.0 0.0 !(EST/SC4H9) BC5H11 + H = T2C5H10 + H2 5.000E+13 0.0 0.0 !(EST/SC4H9) CC5H11 = C4H8 + CH3 4.200E+13 0.0 31000.0 !(id NanCy RTI*2.1) CC5H11 = C2C5H10 + H 1.000E+13 0.0 37900.0 !(ALLARA 80) CC5H11 = T2C5H10 + H 1.000E+13 0.0 37900.0 !(ALLARA 80) CC5H11 + O2 = C2C5H10 + HO2 3.580E+09 0.0 -3532.0 !(=NC3H7+O2/TAN94) CC5H11 + O2 = T2C5H10 + HO2 3.580E+09 0.0 -3532.0 !(=NC3H7+O2/TAN94) CC5H11 + O2 => ETHCO + C2H4 + OH 1.200E+11 0.0 6856.0 !(C2H5+O2/120796) CC5H11 + HO2 => ETHCO + C2H5 + OH 2.430E+13 0.0 0.0 !(IC4H9+HO2/90TSA) CC5H11 + HO2 = C2C5H10 + H2O2 1.000E+12 0.0 2000.0 !(2*BC5H11+HO2) CC5H11 + HO2 = T2C5H10 + H2O2 1.000E+12 0.0 2000.0 !(2*BC5H11+HO2) CC5H11 + OH = C2C5H10 + H2O 4.800E+12 0.0 2000.0 !(2*BC5H11+OH) CC5H11 + OH = T2C5H10 + H2O 4.800E+12 0.0 2000.0 !(2*BC5H11+OH) CC5H11 + O = C2H5 + ETHCO 5.000E+14 0.0 0.0 !(TC4H9+O/88HER) CC5H11 + H = C2C5H10 + H2 5.000E+13 0.0 0.0 !(EST/SC4H9) CC5H11 + H = T2C5H10 + H2 5.000E+13 0.0 0.0 !(EST/SC4H9) AC5H10 = C2H5 + AC3H5 1.000E+16 0.0 70746.0 !(86BRO/KIN) AC5H10 = C2H3 + NC3H7 1.376E+16 0.0 93720.0 !(FITC3H6>C2H3+CH3) AC5H10 + O2 = C5H913 + HO2 2.700E+13 0.0 37000.0 !(PITZ 88) AC5H10 + OH = C5H913 + H2O 2.250E+13 0.0 2217.0 !(= C4H8/PITZ88) AC5H10 + HO2 = C5H913 + H2O2 1.000E+11 0.0 17060.0 !(= C4H8/PITZ88) AC5H10 + O = C5H913 + OH 9.615E+12 0.0 1968.0 !(FIT301194= C4H8) AC5H10 + H = C5H913 + H2 1.950E+13 0.0 4445.0 !(= C4H8+H) AC5H10 + CH3 = C5H913 + CH4 1.000E+11 0.0 7300.0 !(WESTB.88) AC5H10 + C2H5 = C5H913 + C2H6 1.000E+11 0.0 7300.0 !(=AC5H10+CH3) C2C5H10 = T2C5H10 1.860E+14 0.0 63501.0 !(86PER/RIC) C2C5H10 = MEALL + CH3 1.000E+16 0.0 81000.0 !(C2C4H8/74JEF/BAU) C2C5H10 + O2 = C5H913 + HO2 6.000E+13 0.0 40000.0 !(ESTIMEE) C2C5H10 + O2 = C5H924 + HO2 2.700E+13 0.0 37000.0 !(PITZ 88) C2C5H10 + HO2 = C5H913 + H2O2 1.470E+11 0.0 14962.0 !(EST/WALKER77) C2C5H10 + HO2 = C5H924 + H2O2 9.800E+10 0.0 12583.0 !(EST/WALKER77) C2C5H10 + HO2 => CH3HCO + C3H6 + OH 5.010E+11 0.0 12068.0 !(89WAL) C2C5H10 + OH = C5H913 + H2O 3.375E+13 0.0 3060.0 !(ESTIMEE) C2C5H10 + OH = C5H924 + H2O 2.250E+13 0.0 2217.0 !(= C4H8/PITZ88) C2C5H10 + O = C5H913 + OH 1.442E+13 0.0 2968.0 !(ESTIMEE) C2C5H10 + O = C5H924 + OH 9.615E+12 0.0 1968.0 !(FIT301194= C4H8) C2C5H10 + O = CH3HCO + C3H6 1.000E+12 0.0 0.0 !(=C2C4H8+O) C2C5H10 + H = C5H913 + H2 2.925E+13 0.0 5445.0 !(ESTIMEE) C2C5H10 + H = C5H924 + H2 1.950E+13 0.0 4445.0 !(= C4H8+H) C2C5H10 + CH3 = C5H913 + CH4 1.500E+11 0.0 9800.0 !(ESTIMEE) C2C5H10 + CH3 = C5H924 + CH4 1.000E+11 0.0 8200.0 !(WESTB.87) C2C5H10 + C2H5 = C5H913 + C2H6 1.500E+11 0.0 9000.0 !(ESTIMEE) C2C5H10 + C2H5 = C5H924 + C2H6 1.000E+11 0.0 8000.0 !(= C4H8/PITZ88) T2C5H10 = MEALL + CH3 1.000E+16 0.0 81000.0 !(C2C4H8/74JEF/BAU) T2C5H10 + O2 = C5H913 + HO2 2.700E+13 0.0 37000.0 !(=C2C5H10+O2) T2C5H10 + O2 = C5H924 + HO2 2.700E+13 0.0 37000.0 !(PITZ 88) T2C5H10 + HO2 = C5H913 + H2O2 1.470E+11 0.0 14962.0 !(EST/WALKER77) T2C5H10 + HO2 = C5H924 + H2O2 9.800E+10 0.0 12583.0 !(EST/WALKER77) T2C5H10 + HO2 => CH3HCO + C3H6 + OH 5.010E+11 0.0 12068.0 !(89WAL) T2C5H10 + OH = C5H913 + H2O 3.375E+13 0.0 3060.0 !(ESTIMEE) T2C5H10 + OH = C5H924 + H2O 2.250E+13 0.0 2217.0 !(= C4H8/PITZ88) T2C5H10 + O = C5H913 + OH 1.442E+13 0.0 2968.0 !(ESTIMEE) T2C5H10 + O = C5H924 + OH 9.615E+12 0.0 1968.0 !(FIT301194= C4H8) T2C5H10 + O = CH3HCO + C3H6 1.000E+12 0.0 0.0 !(=T2C4H8) T2C5H10 + H = C5H913 + H2 2.925E+13 0.0 5445.0 !(ESTIMEE) T2C5H10 + H = C5H924 + H2 1.950E+13 0.0 4445.0 !(= C4H8+H) T2C5H10 + CH3 = C5H913 + CH4 1.500E+11 0.0 8200.0 !(ESTIMEE) T2C5H10 + CH3 = C5H924 + CH4 1.000E+11 0.0 7300.0 !(WESTB.87) T2C5H10 + C2H5 = C5H913 + C2H6 1.500E+11 0.0 9000.0 !(ESTIMEE) T2C5H10 + C2H5 = C5H924 + C2H6 1.000E+11 0.0 8000.0 !(= C4H8/PITZ88) C5H913 + H = AC5H10 1.000E+13 0.0 0.0 !(RTI) C5H913 + H = C2C5H10 1.000E+13 0.0 0.0 !(RTI) C5H913 + H = T2C5H10 1.000E+13 0.0 0.0 !(RTI) C5H924 + H = C2C5H10 1.000E+13 0.0 0.0 !(RTI) C5H924 + H = T2C5H10 1.000E+13 0.0 0.0 !(RTI) C5H913 = C4H6 + CH3 2.500E+13 0.0 45000.0 !(PITZ94) C5H913 = C5H813 + H 8.000E+13 0.0 47000.0 !(ESTIMEE) C5H913 + O2 = C5H813 + HO2 2.100E+09 0.0 0.0 !(81BAL/WAL 753K) C5H913 + HO2 => ACROL + C2H5 + OH 1.000E+13 0.0 0.0 !(EST/RAD+HO2) C5H913 + H = C5H813 + H2 3.160E+13 0.0 0.0 !(EST MEALL+H) C5H913 + CH3 = C5H813 + CH4 1.000E+13 0.0 0.0 !( MICHAEL85) C5H913 + C2H3 = C5H813 + C2H4 4.000E+12 0.0 0.0 !(ESTIMEE) C5H913 + C2H5 = C5H813 + C2H6 4.000E+12 0.0 0.0 !(ESTIMEE) C5H913 + AC3H5 = C5H813 + C3H6 4.000E+12 0.0 0.0 !(ESTIMEE) C5H913 + MEALL = C5H813 + C4H8 3.160E+12 0.0 0.0 !(ESTIMEE) C5H924 = C5H813 + H 1.200E+14 0.0 49300.0 !(MEALL) C5H924 + O2 = C5H813 + HO2 1.000E+11 0.0 0.0 !(EST/MEALL+O2) C5H924 + O2 => CH3CO + TC3H5 + OH 3.970E+12 0.0 -250.0 !(ESTC2H3+O2) C5H924 + HO2 => CH3HCO + SC3H5 + OH 1.000E+13 0.0 0.0 !(EST/RAD+HO2) C5H924 + H = C5H813 + H2 3.160E+12 0.0 0.0 !(EST MEALL+H) C5H924 + CH3 = C5H813 + CH4 1.000E+13 0.0 0.0 !(ESTIMEE) C5H924 + C2H3 = C5H813 + C2H4 4.000E+12 0.0 0.0 !(ESTIMEE) C5H924 + C2H5 = C5H813 + C2H6 4.000E+12 0.0 0.0 !(ESTIMEE) C5H924 + AC3H5 = C5H813 + C3H6 4.000E+12 0.0 0.0 !(ESTIMEE) C5H924 + MEALL = C5H813 + C4H8 3.160E+12 0.0 0.0 !(ESTIMEE) NC4H5 + CH3 = C5H813 2.000E+13 0.0 0.0 !(EST 22/4/97) SC3H5 + C2H3 = C5H813 1.000E+13 0.0 0.0 !(15/10/96) AC3H5 + C2H3 = C5H813 1.000E+13 0.0 0.0 !(15/10/96) IC4H5 + CH3 = C5H813 4.800E+37 -7.581 11359.0 !(6/10/97 C2H6/5) C5H813 + O2 = ACROL + CH3HCO 2.000E+08 1.5 30200.0 !(EST/C2H2+O2) C5H813 + HO2 => ACROL + C2H4 + OH 0.500E+12 0.0 19000.0 !(EST/AC3H4+HO2) C5H813 + HO2 => C4H6 + CH2O + OH 0.500E+12 0.0 19000.0 !(EST/AC3H4+HO2) C5H813 + OH = CH3HCO + AC3H5 6.000E+12 0.0 -393.0 !(EST/C4H6+OH) C5H813 + OH = CH2O + MEALL 6.000E+12 0.0 -393.0 !(EST/C4H6+OH) C5H813 + O = ACROL + C2H4 4.500E+08 1.45 -858.0 !(EST/C4H6+O) C5H813 + O = CH2O + C4H6 4.500E+08 1.45 -858.0 !(EST/C4H6+O) C5H813 + H = C5H7 + H2 7.000E+06 2.0 0.0 !(MARINOV 96) C5H813 + H = AC3H5 + C2H4 3.350E+08 1.5 2000.0 !(MARINOV 96) C5H813 + OH = C5H7 + H2O 7.000E+06 2.0 0.0 !(MARINOV 96) C5H813 + HO2 = C5H7 + H2O2 2.000E+11 0.0 12600.0 !(15/10/97 C4H6) C5H813 + CH3 = C5H7 + CH4 2.000E+14 0.0 22800.0 !(12/11/97 C4H6) CYC5H8 = C3H6 + C2H2 2.500E+13 0.0 62970.0 !(DV) CYC5H8 = CPD + H2 1.580E+13 0.0 59780.0 !(FIT 09/06/96) CYC5H8 + O2 = CYC5H7 + HO2 1.280E+10 0.0 25000.0 !(=4/5CYC6H10) CYC5H8 + HO2 = CYC5H7 + H2O2 1.600E+11 0.0 17060.0 !(=4/5CYC6H10) CYC5H8 + OH = CYC5H7 + H2O 4.800E+13 0.0 300.0 !(=4/5CYC6H10) CYC5H8 + O = CYC5H7 + OH 2.784E+11 0.0 2508.0 !(=4/5CYC6H10) CYC5H7 = AC3H4 + C2H3 3.160E+14 0.0 37000.0 !(DV) CYC5H7 = CPD + H 3.160E+15 0.0 36000.0 !(MARINOV 96) CYC5H7 = C5H7 2.000E+13 0.0 30000.0 !(08/09/2000) CYC5H7 + O2 = ACROL + CH2HCO 4.000E+10 0.0 5000.0 !(08/09/2000) CYC5H7 + O2 = CPD + HO2 1.010E+12 0.0 13353.0 !(=AC3H5+O2/TSA91) CYC5H7 + HO2 = CPD + H2O2 2.650E+12 0.0 0.0 !(=MEALL+HO2) CYC5H7 + OH = CPD + H2O 6.020E+12 0.0 0.0 !(=MEALL+OH) CYC5H7 + O = CPD + OH 1.800E+13 0.0 0.0 !(=MEALL+O) CYC5H7 + H = CPD + H2 3.160E+13 0.0 0.0 !(=MEALL+H) C5H7 + O = ACROL + C2H3 2.000E+14 0.0 0.0 !(MARINOV 96) C5H7 + H = C5H813 1.000E+14 0.0 0.0 !(MARINOV 96) C5H7 = CPD + H 2.000E+11 0.0 18000.0 !(08/09/2000) C5H7 + CYC6H12 = C5H813 + CYC6H11 1.000E+12 0.0 10000.0 !(08/09/2000) ! AC6H13 = BC6H13 2.000E+11 0.0 11100.0 !(WB93 30/06/2000) AC6H13 = CC6H13 2.000E+11 0.0 18100.0 !(WB93 30/06/2000) ! AC6H13 + O = AC5H11 + CH2O 1.610E+13 0.0 0.0 !(=C2H5+O) ! BC6H13 + O2 => CH3HCO + C4H8 + OH 2.100E+11 0.0 6858.0 !(=C2H5+O2) BC6H13 + HO2 => CH3HCO + PC4H9 + OH 1.000E+13 0.0 0.0 !(ESTIMEE) BC6H13 + OH = AC6H12 + H2O 3.645E+13 0.0 0.0 !(=BC7H15+OH) BC6H13 + O = CH3HCO + PC4H9 1.610E+13 0.0 0.0 !(=AC6H13+O) CC6H13 = AC5H10 + CH3 2.000E+13 0.0 31000.0 !(03/07/2000 NanCy) CC6H13 = C4H8 + C2H5 6.000E+13 0.0 29700.0 !(03/07/2000 NanCy) BC6H13 = C3H6 + NC3H7 5.000E+13 0.0 28700.0 !(03/07/2000 NanCy*2.5) AC6H13 = C2H4 + PC4H9 1.000E+13 0.0 28700.0 !(03/07/2000 NanCy/2) ! AC6H13 + H = AC6H12 + H2 1.810E+12 0.0 0.0 !(=NC3H7+H/88TSA) BC6H13 = AC6H12 + H 2.000E+13 0.0 40400.0 !(WESTB.87) BC6H13 + O2 = AC6H12 + HO2 3.000E+12 0.0 4500.0 !(WESTB.87) AC6H13 = AC6H12 + H 1.300E+13 0.0 39000.0 !(WESTB.87) AC6H13 + O2 = AC6H12 + HO2 2.000E+12 0.0 2000.0 !(WESTB.87) AC6H13 + OH = AC6H12 + H2O 2.430E+13 0.0 0.0 !(=AC7H15+OH) AC6H13 + CH3 = AC6H12 + CH4 1.000E+12 0.0 0.0 !(ALLARA 80) AC6H13 + C2H5 = AC6H12 + C2H6 1.000E+12 0.0 0.0 !(ALLARA 80) AC6H13 + C2H3 = AC6H12 + C2H4 1.000E+12 0.0 0.0 !(ALLARA 80) AC6H13 + AC3H5 = AC6H12 + C3H6 1.000E+12 0.0 0.0 !(ALLARA 80) BC6H13 + CH3 = AC6H12 + CH4 1.000E+12 0.0 0.0 !(ALLARA 80) BC6H13 + C2H5 = AC6H12 + C2H6 1.000E+12 0.0 0.0 !(ALLARA 80) BC6H13 + C2H3 = AC6H12 + C2H4 1.000E+12 0.0 0.0 !(ALLARA 80) BC6H13 + AC3H5 = AC6H12 + C3H6 1.000E+12 0.0 0.0 !(ALLARA 80) ! !********************************Sub mechanism of 1-C6H12****************************************** AC6H12 = NC3H7 + AC3H5 2.500E+16 0.0 70000.0 !Mohammed (Allara and Shaw 80) C2H3 + PC4H9 = AC6H12 1.000E+13 0.0 0.0 !(30/06/2000) AC6H12 = C3H6 + C3H6 4.00E+12 0.0 57430.0 !Mohammed (tsang) AC6H12 + O2 = C6H1113 + HO2 4.000E+12 0.0 40000.0 !Mohammed(EST/ C4H8+O2) AC6H12 + O2 = C6H1115 + HO2 2.800E+13 0.0 48300.0 !Mohammed(EST/ C7H16) AC6H12 + O2 = C6H1114 + HO2 2.800E+13 0.0 48300.0 !Mohammed(EST/ C7H16) AC6H12 + O2 = C6H1116 + HO2 2.100E+13 0.0 51300.0 !Mohammed(EST/ C7H16) AC6H12 + HO2 = C6H1114 + H2O2 6.800E+12 0.0 17000.0 !Mohammed(EST/ C7H16) AC6H12 + HO2 = C6H1115 + H2O2 6.800E+12 0.0 17000.0 !Mohammed(EST/ C7H16) AC6H12 + HO2 = C6H1116 + H2O2 5.600E+12 0.0 19400.0 !Mohammed(EST/ C7H16) AC6H12 + HO2 = C6H1113 + H2O2 1.000E+11 0.0 17060.0 !(EST/ C4H8+HO2) AC6H12 + O = C6H1116 + OH 0.415E+03 3.469 3092.0 !Mohammed(EST/ C7H16) AC6H12 + O = C6H1115 + OH 2.250E+03 3.260 1653.0 !Mohammed(EST/ C7H16) AC6H12 + O = C6H1114 + OH 2.250E+03 3.260 1653.0 !Mohammed(EST/ C7H16) AC6H12 + O = C6H1113 + OH 4.000E+13 0.0 4000.0 !(WESTB.87) AC6H12 + H = C6H1116 + H2 2.800E+07 2.0 7700.0 !Mohammed(EST/ C7H16) AC6H12 + H = C6H1115 + H2 9.100E+06 0.0 5000.0 !Mohammed(EST/ C7H16) AC6H12 + H = C6H1114 + H2 9.100E+06 0.0 5000.0 !Mohammed(EST/ C7H16) AC6H12 + H = C6H1113 + H2 6.550E+12 0.0 4445.0 !(= C4H8) AC6H12 + OH = C6H1116 + H2O 2.849E+05 2.314 236.0 !Mohammed(EST/ C7H16) AC6H12 + OH = C6H1115 + H2O 6.348E+06 1.96 -500.0 !Mohammed(EST/ C7H16) AC6H12 + OH = C6H1114 + H2O 6.348E+06 1.96 -500.0 !Mohammed(EST/ C7H16) AC6H12 + OH = C6H1113 + H2O 6.00E+13 0.0 1230.0 !Mohammed(2*Curran2002) AC6H12 + CH3 = C6H1116 + CH4 1.470E+12 0.0 11722.0 !Mohammed(EST/ C7H16) AC6H12 + CH3 = C6H1115 + CH4 6.600E+11 0.0 10120.0 !Mohammed(EST/ C7H16) AC6H12 + CH3 = C6H1114 + CH4 6.600E+11 0.0 10120.0 !Mohammed(EST/ C7H16) AC6H12 + CH3 = C6H1113 + CH4 2.000E+11 0.0 6800.0 !(WESTB.87) AC6H12 + C2H3 = C6H1113 + C2H4 2.000E+11 0.0 6800.0 !(WESTB.87) AC6H12 + C2H3 = C6H1114 + C2H4 6.600E+12 0.0 10120.0 !Mohammed(est C7H16) AC6H12 + C2H3 = C6H1115 + C2H4 6.600E+12 0.0 10120.0 !Mohammed(est C7H16) AC6H12 + C2H3 = C6H1116 + C2H4 2.940E+12 0.0 11722.0 !Mohammed(est C7H16) C6H1113 + H = AC6H12 1.000E+13 0.0 0.0 !(RTI) AC6H12 + NC3H7 = C6H1113 + C3H8 1.000E+11 0.0 8300.0 !(est C4H8+C2H5) AC6H12 + O = AC5H11 + HCO 1.000E+11 0.0 -1050.0 !Mohammed (Curran2000) AC6H12 + OH = AC5H11 + CH2O 1.000E+11 0.0 -4000.0 !Mohammede (Curran2000) C6H1113 + HO2 => NC3H7 + ACROL + OH 1.000E+12 0.0 8000.0 !(07/09/2000) C6H1116 = C6H1113 1.000E+12 0.0 29880.0 !Mohammed(Handford styring 95) C6H1116 = C6H1112 1.000E+11 0.0 20320.0 !Mohammed (Handford styring 95) C6H1112 = C6H1115 2.000E+11 0.0 18100.0 !(RTI) C6H1112 = NC3H7 + AC3H4 1.000E+12 0.0 33000.0 !Mohammed(Yahyaoui et al. 2005) C6H1113 = C2H5 + C4H6 4.000E+10 0.0 38250.0 !Mohammed(Yahyaoui et al. 2005) C6H1113 = C5H813 + CH3 1.000E+12 0.0 50000.0 !(02/09/2000) C6H1114 = C2H3 + C4H8 4.000E+13 0.0 35500.0 !Mohammed(Yahyaoui et al. 2005) C6H1115 = AC3H5 + C3H6 4.000E+13 0.0 35500.0 !Mohammed(Yahyaoui et al. 2005) C6H1116 = C4H73 + C2H4 1.000E+12 0.0 35000.0 !Mohammed(Yahyaoui et al. 2005) C6H1113 + TOLUEN = AC6H12 + PHCH2 3.980E+12 0.0 3760.0!Mohammed(72THR) C6H1114 + TOLUEN = AC6H12 + PHCH2 1.008E+11 0.0 9514.0!Mohammed(2*est=C2H5+TOLUEN) C6H1115 + TOLUEN = AC6H12 + PHCH2 1.008E+11 0.0 9514.0!Mohammed(est=C2H5+TOLUEN) C6H1116 + TOLUEN = AC6H12 + PHCH2 1.008E+11 0.0 9514.0!Mohammed(/10est=C2H5+TOLUEN) C6H1113 + PHCH2 = C6H1013 + TOLUEN 1.580E+12 0.00 0.0!Mohammed C6H1113 + PHCH2 = C6H1012 + TOLUEN 1.000E+12 0.00 0.0!Mohammed C6H1116 + PHCH2 = C6H10 + TOLUEN 1.000E+12 0.00 0.0!Mohammed C6H1012 = C3H3 + NC3H7 2.000E+15 0.0 75000! Mohammed(10*95HID/HIG) C6H1013 = C2H2 + C4H8 1.00E+14 0.0 75000!Mohammed(10*93HID/HIG C4H6) C6H1012 = C6H1013 2.500E+13 0.000 63000! Mohammed(95HID/HIG) AC6H12 + IC4H7 = C6H1113 + IC4H8 4.000E+11 0.0 16800.0 !Mohammed (est DDDM1PE) AC6H12 + IC4H7 = C6H1114 + IC4H8 4.000E+11 0.0 16800.0 !Mohammed (est i-C8H18) AC6H12 + IC4H7 = C6H1115 + IC4H8 4.000E+11 0.0 16800.0 !Mohammed (est i-C8H18) AC6H12 + IC4H7 = C6H1116 + IC4H8 1.000E+12 0.0 18000.0 !Mohammed (est i-C8H18) IC8H18 + NC3H7 = BBDTMPE1 + C3H8 1.500E+11 0.0 13400.0 !Mohammed (EST IC8H18 CURRAN98) IC8H18 + NC3H7 = BBDTMPE3 + C3H8 5.000E+10 0.0 10400.0 !Mohammed (EST IC8H18 CURRAN98) IC8H18 + NC3H7 = BDDTMPE2 + C3H8 1.000E+11 0.0 7900.0 !Mohammed(EST IC8H18 CURRAN98) IC8H18 + NC3H7 = BDDTMPE1 + C3H8 1.000E+11 0.0 13400.0 !Mohammed(EST IC8H18 CURRAN98) DDDM1PE3 + AC6H12 = C6H1113 + DDDM1PE 1.320E+12 0.0 10120.0 !Mohammed (est/n-C7H16) DDDM2PE1 + AC6H12 = C6H1113 + DDDM1PE 1.320E+12 0.0 10120.0 !Mohammed (est/n-C7H16) IC3H7 + AC6H12 = C3H8 + C6H1113 2.000E+11 0.0 6800.0 !(= AC6H12 + CH3) IC8H18 + C6H1113 = BBDTMPE1 + AC6H12 1.500E+13 0.0 18000.0 !Mohammed(=IC8H18 + AC3H5) IC8H18 + C6H1113 = BBDTMPE3 + AC6H12 4.000E+11 0.0 16800.0 !Mohammed(=IC8H18 + AC3H5) IC8H18 + C6H1113 = BDDTMPE2 + AC6H12 2.000E+11 0.0 14300.0 !Mohammed(=IC8H18 + AC3H5) AC6H12 + C4H5O = C6H1113 + OC4H6 6.600E+11 0.0 6210.0 !Mohammed(=IC4H8+HCO 86LES/ROU) AC6H12 + C4H5O = C6H1114 + OC4H6 4.400E+11 0.0 6210.0 !Mohammed(=IC4H8+HCO 86LES/ROU) AC6H12 + C4H5O = C6H1115 + OC4H6 4.400E+11 0.0 6210.0 !Mohammed(=IC4H8+HCO 86LES/ROU) AC6H12 + C4H5O = C6H1116 + OC4H6 2.000E+11 0.0 6210.0 !Mohammed(=IC4H8+HCO 86LES/ROU) BDDM2PE1 + AC6H12 = C6H1113 + BDDM2PE 2.000E+11 0.0 6800.0 !Mohammed( = AC6H12 + CH3) !--------------------------------------------------------------------------------------------------------- C5H915 = AC3H5 + C2H4 1.00E+13 0.0 30000.0 !(RTI) ! !*********** Sub mechanism of naphtenes (Keep this Block) ********* AC3H5 + AC3H5 = C6H10 1.020E+13 0.0 -263.0 !(TULLOCH 82) MEALL + C2H3 = C6H10 1.000E+12 0.0 0.0 !(SCHARFE 85) C6H10 + O2 = C6H9 + HO2 1.000E+11 0.0 25050.0 !(STOTHARD/WAL92) C6H10 + HO2 = C6H9 + H2O2 1.636E+11 0.0 12583.0 !(EST/WALKER77) C6H10 + OH = C6H9 + H2O 5.600E+12 0.0 861.0 !(EST/WALKER77) C6H10 + H = C6H9 + H2 1.000E+14 0.0 3900.0 !(SCHARFE 85) C6H10 + CH3 = C6H9 + CH4 2.500E+11 0.0 8300.0 !(SCHARFE 85) C6H10 + C2H5 = C6H9 + C2H6 1.000E+11 0.0 8300.0 !(SCHARFE 85) C6H10 + C2H3 = C6H9 + C2H4 6.300E+12 0.0 13000.0 !(SCHARFE 85) C6H10 + AC3H5 = C6H9 + C3H6 1.000E+12 0.0 10500.0 !(SCHARFE 85) C4H6 + C2H3 = C6H9 2.000E+11 0.0 5000.0 !(SCHARFE 85) C6H9 = C6H9CY2 1.000E+12 0.0 18000.0 !(SCHARFE 85) C6H9CY2 = CHD13 + H 1.200E+14 0.0 49300.0 !(PITZ96/MEALL>C4H6) C6H9CY2 + O2 = CHD13 + HO2 1.000E+09 0.0 0.0 !(PITZ96MEALL>C4H6) C6H9CY2 + O2 => ACROL + C2H4 + HCO 1.20E+11 0.0 2870.0 !(EST/C3H3+O2) C6H9CY2 + HO2 = CHD13 + H2O2 1.000E+12 0.0 0.0 !(=MEALL+HO2) C6H9CY2 + HO2 => CYC5H8 + HCO + OH 1.00E+12 0.0 0.0 !(=EST) C6H9CY2 + OH = CHD13 + H2O 1.800E+13 0.0 0.0 !(=MEALL+OH) C6H9CY2 + O = CYC5H8 + HCO 8.256E+13 0.0 0.0 !(=CYC5H11) C6H9CY2 + O = CHD13 + OH 1.800E+13 0.0 0.0 !(=MEALL+O) C6H9CY2 + H = CHD13 + H2 3.160E+13 0.0 0.0 !(=MEALL+H) C6H9CY2 + CH3 = CHD13 + CH4 8.000E+12 0.0 0.0 !(=MEALL+CH3) C6H9CY2 + C2H3 = CHD13 + C2H4 4.000E+12 0.0 0.0 !(=MEALL+C2H5) C6H9CY2 + C2H5 = CHD13 + C2H6 4.000E+12 0.0 0.0 !(=MEALL+C2H5) C6H9CY2 + AC3H5 = CHD13 + C3H6 4.000E+12 0.0 0.0 !(=MEALL+C2H5) C6H9CY2 + SC3H5 = CHD13 + C3H6 4.000E+12 0.0 0.0 !(=MEALL+C2H5) C6H9CY2 + TC3H5 = CHD13 + C3H6 4.000E+12 0.0 0.0 !(=MEALL+C2H5) C6H9CY2 + HCO = CHD13 + CH2O 4.000E+12 0.0 0.0 !(=MEALL+C2H5) C6H9CY2 + CH3O = CHD13 + CH3OH 4.000E+12 0.0 0.0 !(=MEALL+C2H5) C4H6 + C2H3 = CHD13 + H 7.000E+11 0.0 1650.0 !(96LIN/SKE SIC>) CHD13 = C6H6 + H2 5.000E+14 0.0 65140.0 !(FIT NIST 97) CHD13 = C6H7C + H 5.010E+15 0.0 72598.0 !(85DEAN) CHD13 + O2 = C6H7C + HO2 8.310E+11 0.0 24858.0 !(85MUL/LOU) CHD13 + HO2 = C6H7C + H2O2 4.000E+12 0.0 17057.0 !(EST/WALKER77) CHD13 + OH = C6H7C + H2O 5.600E+12 0.0 861.0 !(EST/WALKER77) CHD13 + O = C6H7C + OH 1.400E+13 0.0 -795.0 !(87CVE) CHD13 + H = C6H7C + H2 1.300E+13 0.0 4445.0 !(2* C4H8+H/89LOS) CHD13 + CH3 = C6H7C + CH4 1.230E+11 0.0 5201.0 !(=CHD13+C2H5) CHD13 + C2H5 = C6H7C + C2H6 1.230E+11 0.0 5201.0 !(72KER/PAR) CHD13 + C2H2 = C6H6 + C2H4 3.090E+10 0.0 27151.0 !(82HUY/LEE*RTI) CHD13 + C2H3 = C6H7C + C2H4 1.230E+11 0.0 5201.0 !(=CHD13+C2H5) CHD13 + AC3H5 = C6H7C + C3H6 1.230E+11 0.0 5201.0 !(=CHD13+C2H5) CHD13 + HCO = C6H7C + CH2O 1.230E+11 0.0 5201.0 !(=CHD13+C2H5) CHD13 + CH3O = C6H7C + CH3OH 1.230E+11 0.0 5201.0 !(=CHD13+C2H5) CHD13 + NC4H5 = C6H7C + C4H6 1.000E+11 0.0 13500.0 !(AC3H5) CHD13 + IC4H5 = C6H7C + C4H6 1.000E+11 0.0 13500.0 !(AC3H5) C6H7C = C6H6 + H 3.160E+13 0.0 28500.0 !(85DEA*RTI) C6H7C + O2 = C6H6 + HO2 1.000E+12 0.0 0.0 !(=C6H9CY2) C6H7C + HO2 = C6H6 + H2O2 1.000E+12 0.0 0.0 !(=C6H9CY2+HO2) C6H7C + HO2 => CPD + HCO + OH 4.500E+12 0.0 0.0 !(=C6H9CY2+HO2) C6H7C + OH = C6H6 + H2O 6.020E+12 0.0 0.0 !(=C6H9CY2+OH) C6H7C + O = C6H6 + OH 1.800E+13 0.0 0.0 !(=C6H9CY2+O) C6H7C + O = CPD + HCO 8.256E+13 0.0 0.0 !(=C6H9CY2+O) C6H7C + H = C6H6 + H2 3.160E+12 0.0 0.0 !(=C6H9CY2+H) C6H7C + CH3 = C6H6 + CH4 1.000E+13 0.0 0.0 !(=C6H9CY2+CH3) C6H7C + C2H3 = C6H6 + C2H4 4.000E+12 0.0 0.0 !(=C6H9CY2+C2H3) C6H7C + C2H5 = C6H6 + C2H6 4.000E+12 0.0 0.0 !(=C6H7C+C2H3) C6H7C + AC3H5 = C6H6 + C3H6 4.000E+12 0.0 0.0 !(=C6H7C+C2H3) C6H7C + SC3H5 = C6H6 + C3H6 4.000E+12 0.0 0.0 !(=C6H7C+C2H3) C6H7C + TC3H5 = C6H6 + C3H6 4.000E+12 0.0 0.0 !(=C6H7C+C2H3) C6H7C + HCO = C6H6 + CH2O 4.000E+12 0.0 0.0 !(=C6H7C+C2H3) ! !************************ Naphtenes (specific naphtenes rxns) **************************** CYC6H12 => C2H4 + C2H4 + C2H4 8.224E+17 0.0 87225.0 !(DV 28/08/2000) CYC6H12 = CYC6H11 + H 3.000E+16 0.0 95000.0 !(DV =5*NC7H16>BC7H15) CYC6H12 + O2 = CYC6H11 + HO2 2.500E+13 0.0 49000.0 !(DV NC4H10+O2) CYC6H12 + HO2 = CYC6H11 + H2O2 1.200E+13 0.0 17057.0 !(DV WALKER77*) CYC6H12 + OH = CYC6H11 + H2O 1.600E+07 2.0 -681.0 !(ATK86 28/08/2000) CYC6H12 + O = CYC6H11 + OH 1.540E+14 0.0 4497.0 !(DV HER 88 28/08/2000) CYC6H12 + H = CYC6H11 + H2 6.000E+14 0.0 8373.0 !(DV EST WALKER77) CYC6H12 + CH3 = CYC6H11 + CH4 1.350E+12 0.0 9540.0 !(DV 90SWA) CYC6H12 + C2H3 = CYC6H11 + C2H4 1.350E+12 0.0 9540.0 !(DV =CYC6H12+CH3) CYC6H12 + C2H5 = CYC6H11 + C2H6 1.350E+12 0.0 9540.0 !(DV =CYC6H12+CH3) CYC6H12 + AC3H5 = CYC6H11 + C3H6 1.00E+11 0.0 9540.0 !(DV =CYC6H12+CH3) CYC6H12 + SC3H5 = CYC6H11 + C3H6 1.350E+12 0.0 9540.0 !(DV=CYC6H12+CH3) CYC6H12 + TC3H5 = CYC6H11 + C3H6 1.350E+12 0.0 9540.0 !(DV =CYC6H12+CH3) CYC6H12 + C4H73 = CYC6H11 + C4H8 7.000E+11 0.0 9540.0 !(=CYC6H12+CH3/2) CYC6H12 + HCO = CYC6H11 + CH2O 1.350E+12 0.0 9540.0 !(DV =CYCH12+CH3) CYC6H12 + CH3O = CYC6H11 + CH3OH 4.320E+11 0.0 4473.0 !(DV WALKER77) C6H1116 = CYC6H11 1.000E+10 0.0 8364.0 !Mohammed(Handford Styring 95) CYC6H11 = CYC6H10 + H 5.000E+12 0.0 40000.0 !(29/08/2000) CYC6H11 + O2 = CYC6H10 + HO2 4.000E+12 0.0 10000.0 !(08/09/2000/2) CYC6H11 + O = CYC6H10 + OH 9.640E+13 0.0 0.0 !(88TSA/NC3H7+O) CYC6H11 + HO2 = CYC6H10 + H2O2 2.000E+12 0.0 2000.0 !(DV 2*PC4H9+HO2) CYC6H11 + OH = CYC6H10 + H2O 4.800E+13 0.0 0.0 !(DV 2*PC4H9) CYC6H11 + H = CYC6H10 + H2 2.000E+11 0.0 0.0 !(DV =2PC4H9+CH3) CYC6H11 + CH3 = CYC6H10 + CH4 4.000E+12 0.0 0.0 !(DV =2*PC4H9+CH3) CYC6H11 + C2H3 = CYC6H10 + C2H4 4.000E+12 0.0 0.0 !(DV =CYC6H11+CH3) CYC6H11 + C2H5 = CYC6H10 + C2H6 4.000E+12 0.0 0.0 !(DV =CYC6H11+CH3) CYC6H11 + AC3H5 = CYC6H10 + C3H6 4.000E+11 0.0 0.0 !(DV =CYC6H11+CH3) CYC6H11 + SC3H5 = CYC6H10 + C3H6 4.000E+11 0.0 0.0 !(DV =CYC6H11+CH3) CYC6H11 + TC3H5 = CYC6H10 + C3H6 4.000E+12 0.0 0.0 !(DV =CYC6H11+CH3) CYC6H11 + HCO = CYC6H10 + CH2O 4.000E+12 0.0 0.0 !(DV =CYC6H11+CH3) CYC6H10 = C4H6 + C2H4 1.000E+17 0.0 82000.0 !(29/08/2000) CYC6H10 = C6H9CY2 + H 5.010E+15 0.0 81700.0 !(DV 85DEAN) CYC6H10 + O2 = C6H9CY2 + HO2 1.580E+10 0.0 25000.0 !(DV 75SHA/DEN) CYC6H10 + HO2 = C6H9CY2 + H2O2 2.000E+11 0.0 17060.0 !(DV =2* C4H8+HO2) CYC6H10 + OH = C6H9CY2 + H2O 6.000E+13 0.0 300.0 !(DV ESTIMEE) CYC6H10 + O = C6H9CY2 + OH 3.230E+13 0.0 2508.0 !(DV =CYC6H10+H) CYC6H10 + H = C6H9CY2 + H2 3.200E+13 0.0 2508.0 !(DV 75HOY/PRE) CYC6H10 + CH3 = C6H9CY2 + CH4 1.650E+11 0.0 4118.0 !(DV ESTIMEE) CYC6H10 + C2H3 = C6H9CY2 + C2H4 1.650E+11 0.0 4118.0 !(DV =CYC6H10+CH3) CYC6H10 + C2H5 = C6H9CY2 + C2H6 1.650E+11 0.0 4118.0 !(DV =CYC6H10+CH3) CYC6H10 + AC3H5 = C6H9CY2 + C3H6 1.650E+11 0.0 4118.0 !(DV =CYC6H10+CH3) CYC6H10 + SC3H5 = C6H9CY2 + C3H6 1.650E+11 0.0 4118.0 !(DV =CYC6H10+CH3) CYC6H10 + TC3H5 = C6H9CY2 + C3H6 1.650E+11 0.0 4118.0 !(DV =CYC6H10+CH3) CYC6H10 + HCO = C6H9CY2 + CH2O 1.650E+11 0.0 4118.0 !(DV =CYC6H10+CH3) CYC6H10 + CH3O = C6H9CY2 + CH3OH 1.650E+11 0.0 4118.0 !(DV =CYC6H10+CH3) ! !********************************************************************************************* AC8H15C + O2 = CYC8H14 + HO2 8.000E+12 0.0 10000.0 !(12/09/2000) AC8H15C + H = CYC8H14 + H2 2.000E+11 0.0 0.0 !(12/09/2000) AC8H15C + OH = CYC8H14 + H2O 5.000E+13 0.0 0.0 !(12/09/2000) AC8H15C + O = CYC8H14 + OH 1.000E+14 0.0 0.0 !(12/09/2000) AC8H15C + CH3 = CYC8H14 + CH4 4.000E+12 0.0 0.0 !(12/09/2000) AC8H15C = CYC6H11 + C2H4 2.000E+13 0.0 29000.0 !(31/08/2000 id nC16) CYC8H14 = 2C2H4 + C4H6 1.000E+16 0.0 71000.0 !(RTI id AC15H30) AC7H13C + O2 = CYC7H12 + HO2 8.000E+12 0.0 10000.0 !(12/09/2000) AC7H13C + H = CYC7H12 + H2 2.000E+11 0.0 0.0 !(12/09/2000) AC7H13C + OH = CYC7H12 + H2O 5.000E+13 0.0 0.0 !(12/09/2000) AC7H13C + O = CYC7H12 + OH 1.000E+14 0.0 0.0 !(12/09/2000) AC7H13C + CH3 = CYC7H12 + CH4 4.000E+12 0.0 0.0 !(12/09/2000) AC7H13C => 2C2H4 + AC3H5 2.000E+13 0.0 29000.0 !(31/08/2000 id nC16) CYC7H12 => C4H6 + C3H6 1.000E+16 0.0 71000.0 !(13/09/2000) P2C4H614 =P2C4H513 + H 4.260E+13 0.0 38600.0 !(id AC5H11/RTI) P2C4H513 = ISOPY + C2H5 1.000E+16 0.0 71000.0 !(RTI id AC15H30) C5H911 = CYC5H8 + H 2.280E+11 0.0 18277.0 !(16/09/2000 idem CYC6H10 DV) !*************************** Sub mechanism of isoparaffins ******************************** ACETON = CH3CO + CH3 2.700E+16 0.0 81740.0 !(76ERN/SPI) ACETON + O2 = CH2COCH3 + HO2 1.000E+13 0.0 51000.0 !(=C2H6) ACETON + HO2 = CH2COCH3 + H2O2 1.210E+12 0.0 17600.0 !(=C2H6) ACETON + OH = CH2COCH3 + H2O 7.220E+06 2.0 864.0 !(=C2H6 92BAU/COB) ACETON + O = CH2COCH3 + OH 1.000E+13 0.0 5962.0 !(88HER) ACETON + H = CH2COCH3 + H2 5.250E+14 0.0 12800.0 !(=C2H6) ACETON + CH3 = CH2COCH3 + CH4 3.300E+11 0.0 9530.0 !(FIT NIST) CH2COCH3 = CH2CO + CH3 1.000E+15 0.0 31000.0 !(LLNL) METACROL = TC3H5 + HCO 2.449E+16 0.0 84128.0 !(=CH3HCO) METACROL + HO2 => C3H5CO + H2O2 0.850E+12 0.0 10700.0 !(HELD93/2) METACROL + OH => C3H5CO + H2O 1.210E+13 0.0 -307.0 !(FIT 020796) METACROL + H => C3H5CO + H2 4.000E+13 0.0 4200.0 !(HELD93 ) METACROL + CH3 => C3H5CO + CH4 0.875E+12 0.0 8440.0 !(HELD93/2) C3H5CO + M => TC3H5 + CO + M 8.640E+15 0.00 14400.0 !(=CH3CO ) IC4H9 = C3H6 + CH3 2.000E+13 0.0 29950.0 !(90TSA) IC4H9 = IC4H8 + H 1.914E+29 -5.246 39758.0 !(=NC3H7,1BAR) IC4H9 + O2 = IC4H8 + HO2 2.400E+10 0.0 0.0 !(90STA) IC4H9 + HO2 => IC3H7 + CH2O + OH 2.410E+13 0.0 0.0 !(TSANG90) TC4H9 = IC4H8 + H 2.902E+51 -11.53 52620.0 !(KNYAZEV 94 1BAR) TC4H9 = C3H6 + CH3 3.000E+14 0.0 46300.0 !(60BIR/TRO) TC4H9 + O2 = IC4H8 + HO2 5.000E+11 0.0 2500.0 !(Est RTI 28/10/2000) TC4H9 + HO2 => ACETON + CH3 + OH 1.800E+13 0.0 0.0 !(90TSA) TC4H9 + OH = IC4H8 + H2O 1.800E+13 0.0 0.0 !(90TSA) TC4H9 + H = IC4H8 + H2 5.400E+12 0.0 0.0 !(90TSA) TC4H9 + O = IC4H8 + OH 4.160E+14 0.0 0.0 !(80WAS/BAY) TC4H9 + O = ACETON + CH3 1.040E+14 0.0 0.0 !(80WAS/BAY) TC4H9 + CH3 = IC4H8 + CH4 1.260E+13 0.0 -596.0 !(90TSA) IC4H8 = TC3H5 + CH3 3.563E+56 -12.0 116658.0 !(CURRAN 92 1BAR) IC4H8 = IC4H7 + H 2.774E+54 -11.7 107716.0 !(CURRAN 92 1BAR) IC4H8 + O2 = IC4H7 + HO2 1.444E+13 0.0 38530.0 !(94ING/WAL*3) IC4H8 + HO2 = IC4H7 + H2O2 3.000E+11 0.0 14190.0 !(=2*C3H6 14/10/94) IC4H8 + HO2 = C4H8O + OH 1.020E+12 0.0 14964.0 !(=C3H6) C4H8O = BMEPRAL 4.000E+13 0.0 57200.0 !(EST/C2H4O) C4H8O = IC3H7 + HCO 6.000E+13 0.0 57200.0 !(=C2H4O) IC4H8 + OH = IC4H7 + H2O 6.000E+06 2.0 -60.0 !(89ATK) IC4H8 + O = IC4H7 + OH 0.300E+09 1.28 -1079.0 !(94ADU/FON) IC4H8 + O = IC3H7 + HCO 0.500E+09 1.28 -1079.0 !(94ADU/FON) IC4H8 + O = C4H8O 0.100E+09 1.28 -1079.0 !(94ADU/FON) IC4H8 + H = IC4H7 + H2 1.720E+14 0.0 8000.0 !(88TSA/WAL ) IC4H8 + H = C3H6 + CH3 1.720E+13 0.0 3600.0 !(88TSA/WAL) IC4H8 + CH3 = IC4H7 + CH4 4.420E+00 3.5 4420.0 !(CURRAN91) IC4H8 + HCO = IC4H7 + CH2O 3.300E+11 0.0 6210.0 !(86LES/ROU) IC4H8 + C2H3 = IC4H7 + C2H4 1.000E+13 0.0 13000.0 !(78SUN/FRO) IC4H8 + AC3H5 = IC4H7 + C3H6 7.940E+11 0.0 20500.0 !(CURRAN91) IC4H8 + SC3H5 = IC4H7 + C3H6 7.940E+11 0.0 20500.0 !(CURRAN91) IC4H8 + TC3H5 = IC4H7 + C3H6 7.940E+11 0.0 20500.0 !(CURRAN91) IC4H7 + HO2 = C4H7O + OH 4.500E+12 0.0 0.0 !(AC3H5+HO2) IC4H7 + CH3 = BME1BU 3.000E+13 0.0 0.0 !(01/11/2000) IC4H7 + IC4H7 = AC3H4 + BME1BU 5.000E+10 0.0 6300.0 !(91ROTH/BAU) C4H7O = METACROL + H 0.150E+14 0.0 19000.0 !(=C3H5O) BMEPRAL = IC3H7 + HCO 2.448E+16 0.0 84128.0 !(=CH3CHO) BMEPRAL+ O2 => BMEPRYL + HO2 3.010E+13 0.0 39148.0 !(=CH3CHO) BMEPRAL+ HO2 => BMEPRYL + H2O2 3.010E+12 0.0 11923.0 !(=CH3CHO) BMEPRAL+ OH => BMEPRYL + H2O 3.370E+12 0.0 -616.0 !(=CH3CHO) BMEPRAL+ O => BMEPRYL + OH 5.000E+12 0.0 1792.0 !(=CH3CHO) BMEPRAL+ H => BMEPRYL + H2 4.000E+13 0.0 4207.0 !(=CH3CHO) BMEPRYL+ M => IC3H7 + CO + M 8.640E+15 0.0 14400.0 !(=CH3CO) BME1BU = BME2BU 3.500E+12 0.0 60000.0 !(ESTIMEE) BME1BU = TC3H5 + C2H5 3.300E+21 -1.2 97720.0 !(EST=C3H6) BME1BU = BME2B1 + H 4.078E+18 -1.0 97350.0 !(= C4H8) BME1BU + O2 = BME2B1 + HO2 4.000E+12 0.0 40000.0 !(= C4H8) BME1BU + HO2 = BME2B1 + H2O2 1.000E+11 0.0 17060.0 !(= C4H8) BME1BU + OH = BME2B1 + H2O 6.279E+06 2.0 -543.0 !(= C4H8) BME1BU + O = BME2B1 + OH 1.300E+12 0.0 4500.0 !(= C4H8) BME1BU + H = BME2B1 + H2 1.950E+13 0.0 4445.0 !(= C4H8) BME1BU + CH3 = BME2B1 + CH4 1.000E+11 0.0 7300.0 !(= C4H8) BME2BU = BME2B1 + H 2.128E+47 -9.3 104551.0 !(=2*C3H6,1BAR) BME2BU = CME2B1 + H 1.064E+47 -9.3 104551.0 !(=C3H6,1BAR) BME2BU + O2 = BME2B1 + HO2 4.800E+12 0.0 38530.0 !(=IC4H8) BME2BU + O2 = CME2B1 + HO2 2.400E+12 0.0 38530.0 !(=IC4H8/2) BME2BU + HO2 = BME2B1 + H2O2 3.000E+11 0.0 14190.0 !(=IC4H8) BME2BU + HO2 = CME2B1 + H2O2 1.500E+11 0.0 14190.0 !(=IC4H8/2) BME2BU + OH = BME2B1 + H2O 9.000E+06 2.0 -60.0 !(=IC4H8*1.5) BME2BU + OH = CME2B1 + H2O 3.000E+06 2.0 -60.0 !(=IC4H8/2) BME2BU + OH = CH3HCO + IC3H7 2.000E+10 0.0 4000.0 !(WESTB89) BME2BU + O = BME2B1 + OH 3.500E+11 0.7 5884.0 !(=2*C3H6+O) BME2BU + O = CME2B1 + OH 1.750E+11 0.7 5884.0 !(=C3H6+O) BME2BU + O = CH3HCO + C3H6 7.230E+05 2.34 -1050.0 !(WESTB89) BME2BU + H = BME2B1 + H2 1.290E+13 0.0 4445.0 !(=2*C3H6+H) BME2BU + H = CME2B1 + H2 6.457E+12 0.0 4445.0 !(=C3H6+H) BME2BU + CH3 = BME2B1 + CH4 3.200E+11 0.0 8800.0 !(=2*C3H6+CH3) BME2BU + CH3 = CME2B1 + CH4 1.600E+11 0.0 8800.0 !(=C3H6+CH3) BME2B1 = ISOPE + H 1.200E+08 2.5 45000.0 !(WESTB89) BME2B1 + O2 = ISOPE + HO2 1.000E+11 0.0 37000.0 !(EST=MEALL+O2) BME2B1 + HO2 = ISOPE + H2O2 1.000E+12 0.0 0.0 !(EST=MEALL+HO2) BME2B1 + OH = ISOPE + H2O 1.800E+13 0.0 0.0 !(EST=MEALL+OH) BME2B1 + O = ISOPE + OH 1.800E+13 0.0 0.0 !(EST=MEALL+O) BME2B1 + H = ISOPE + H2 3.600E+12 0.0 0.0 !(EST=MEALL+H) BME2B1 + CH3 = ISOPE + CH4 1.000E+13 0.0 0.0 !(EST=MEALL+CH3) BME2B1 + IC4H7 = ISOPE + IC4H8 4.000E+13 0.0 0.0 !(EST=MEALL+AC3H5) CME2B1 = ISOPE + H 1.200E+08 2.5 45000.0 !(WESTB89) CME2B1 + O2 = ISOPE + HO2 1.000E+11 0.0 37000.0 !(EST=MEALL+O2) CME2B1 + HO2 = ISOPE + H2O2 1.000E+12 0.0 0.0 !(EST=MEALL+HO2) CME2B1 + OH = ISOPE + H2O 1.800E+13 0.0 0.0 !(EST=MEALL+OH) CME2B1 + O = ISOPE + OH 1.800E+13 0.0 0.0 !(EST=MEALL+O) CME2B1 + H = ISOPE + H2 3.600E+12 0.0 0.0 !(EST=MEALL+H) CME2B1 + CH3 = ISOPE + CH4 1.000E+13 0.0 0.0 !(EST=MEALL+CH3) CME2B1 + IC4H7 = ISOPE + IC4H8 4.000E+13 0.0 0.0 !(EST=MEALL+AC3H5) C2H3 + TC3H5 = ISOPE 2.500E+13 0.0 0.0 !(ALLARA 80 ESTD) ISOPE + HO2 = ISOPY + H2O2 2.000E+05 2.6 13910.0 !(=C3H6/190995) ISOPE + OH = ISOPY + H2O 2.000E+07 2.0 5000.0 !(=C4H6) C4H4 + CH3 = ISOPY 2.500E+13 0.0 0.0 !(ESTIMEE) IC3H7 + O = ACETON + H 4.800E+13 0.0 0.0 !(88TSA) C4H7O = TC3H5 + CH2O 5.000E+15 0.0 25000.0 !(LCSR) C4H7O = AC3H5 + CH2O 1.500E+15 0.0 25000.0 !(LCSR) IC4H8 + CH3 = BME1BU + H 1.554E+07 1.863 14182.0 !(C2H2+CH3) BME1BU + H = C3H6 + C2H5 1.700E+12 0.0 2900.0 !(BAUGE ) BME1BU + CH3 => C2H4 + C2H4 + C2H5 1.700E+11 0.0 7400.0 !(BAUGE ) NEC5H11 = CH3 + IC4H8 7.940E+13 0.0 30900.0 !(91SLA/BAT) NEC5H11+ HO2 => TC4H9 + CH2O + OH 2.500E+13 0.0 0.0 !(IC4H9+HO2/TSA90) NEC5H11+ O => TC4H9 + CH2O 5.000E+13 0.0 0.0 !(ESTD) NEC5H11+ OH => TC4H9 + CH2O + H 2.500E+13 0.0 0.0 !(ESTD) NEC5H11+ CH3 => TC4H9 + C2H5 1.000E+11 0.0 0.0 !(ESTD) TC3H5 + HO2 = CH2CO + CH3 + OH 1.500E+12 0.0 0.0 !(ESTD AC3H5) TC3H5 + CH2 = C4H6 + H 3.000E+13 0.0 0.0 !(ESTD AC3H5) ! !*********************************** iso-Octane ********************************************** IC8H18 = NEC5H11 + IC3H7 1.000E+17 0.0 83200.0 !(DEAN/8.10.99 E-1) IC8H18 = DDDMPE2 + CH3 2.000E+17 0.0 81500.0 !(DEAN/8.10.99 E-1) IC8H18 = TC4H9 + IC4H9 1.000E+17 0.0 79000.0 !(DEAN/8.10.99 E-1) IC8H18 = BDDMPE2 + CH3 3.000E+17 0.0 80800.0 !(DEAN/8.10.99 E-1) IC8H18 = BBDTMPE1 + H 2.000E+16 0.0 100160.0 !(DEAN/7.10.99) IC8H18 = BBDTMPE3 + H 4.400E+15 0.0 95160.0 !(DEAN/7.10.99) IC8H18 = BDDTMPE2 + H 2.200E+15 0.0 92760.0 !(DEAN/7.10.99) IC8H18 = BDDTMPE1 + H 1.300E+16 0.0 99160.0 !(DEAN/7.10.99) IC8H18 + O2 = BBDTMPE1 + HO2 3.750E+13 0.0 50560.0 !(WALKER77 ) IC8H18 + O2 = BBDTMPE3 + HO2 2.000E+13 0.0 45600.0 !(WALKER77 ) IC8H18 + O2 = BDDTMPE2 + HO2 2.000E+13 0.0 43200.0 !(WALKER77 ) IC8H18 + O2 = BDDTMPE1 + HO2 2.500E+13 0.0 49600.0 !(WALKER77 ) IC8H18 + HO2 = BBDTMPE1 + H2O2 1.200E+13 0.0 19400.0 !(WALKER77*) IC8H18 + HO2 = BBDTMPE3 + H2O2 2.440E+12 0.0 17000.0 !(WALKER77*) IC8H18 + HO2 = BDDTMPE2 + H2O2 2.160E+12 0.0 14400.0 !(WALKER77*) IC8H18 + HO2 = BDDTMPE1 + H2O2 8.040E+12 0.0 19400.0 !(WALKER77*) IC8H18 + OH = BBDTMPE1 + H2O 2.630E+07 1.8 278.2 !(COHEN91) IC8H18 + OH = BBDTMPE3 + H2O 1.340E+06 2.0 -1132.0 !(COHEN91) IC8H18 + OH = BDDTMPE2 + H2O 1.700E+06 1.9 -1451.0 !(COHEN91) IC8H18 + OH = BDDTMPE1 + H2O 1.780E+07 1.8 1431.0 !(COHEN91) IC8H18 + O = BBDTMPE1 + OH 1.240E+03 3.469 3092.1 !(MIYOSHI94) IC8H18 + O = BBDTMPE3 + OH 1.128E+03 3.267 1653.3 !(MIYOSHI94) IC8H18 + O = BDDTMPE2 + OH 2.510E+08 1.144 1631.5 !(MIYOSHI94) IC8H18 + O = BDDTMPE1 + OH 8.280E+02 3.469 3092.1 !(MIYOSHI94) IC8H18 + H = BBDTMPE1 + H2 8.400E+07 2.0 7700.0 !(WALKER77*) IC8H18 + H = BBDTMPE3 + H2 9.100E+06 2.0 5000.0 !(WALKER77*) IC8H18 + H = BDDTMPE2 + H2 5.000E+13 0.0 7300.0 !(16/08/2000) IC8H18 + H = BDDTMPE1 + H2 5.600E+07 2.0 7700.0 !(WALKER77*) IC8H18 + CH3 = BBDTMPE1 + CH4 1.950E+12 0.0 11600.0 !(CURRAN98*) IC8H18 + CH3 = BBDTMPE3 + CH4 4.000E+11 0.0 9500.0 !(CURRAN98*) IC8H18 + CH3 = BDDTMPE2 + CH4 1.000E+11 0.0 7900.0 !(CURRAN98*) IC8H18 + CH3 = BDDTMPE1 + CH4 1.300E+12 0.0 11600.0 !(CURRAN98*) IC8H18 + C2H5 = BBDTMPE1 + C2H6 1.500E+11 0.0 13400.0 !(CURRAN98 ) IC8H18 + C2H5 = BBDTMPE3 + C2H6 5.000E+10 0.0 10400.0 !(CURRAN98 ) IC8H18 + C2H5 = BDDTMPE2 + C2H6 1.000E+11 0.0 7900.0 !(CURRAN98 ) IC8H18 + C2H5 = BDDTMPE1 + C2H6 1.000E+11 0.0 13400.0 !(CURRAN98 ) IC8H18 + C2H3 = BBDTMPE1 + C2H4 1.500E+12 0.0 18000.0 !(CURRAN98 ) IC8H18 + C2H3 = BBDTMPE3 + C2H4 4.000E+11 0.0 16800.0 !(CURRAN98 ) IC8H18 + C2H3 = BDDTMPE2 + C2H4 2.000E+11 0.0 14300.0 !(CURRAN98 ) IC8H18 + C2H3 = BDDTMPE1 + C2H4 1.000E+12 0.0 18000.0 !(CURRAN98 ) IC8H18 + TC3H5 = BBDTMPE1 + C3H6 1.500E+12 0.0 18000.0 !(18/08/2000 ) IC8H18 + TC3H5 = BBDTMPE3 + C3H6 4.000E+11 0.0 16800.0 !(18/08/2000 ) IC8H18 + TC3H5 = BDDTMPE2 + C3H6 2.000E+11 0.0 14300.0 !(18/08/2000 ) IC8H18 + TC3H5 = BDDTMPE1 + C3H6 1.000E+12 0.0 18000.0 !(18/08/2000 ) IC8H18 + AC3H5 = BBDTMPE1 + C3H6 1.500E+12 0.0 18000.0 !(18/08/2000 ) IC8H18 + AC3H5 = BBDTMPE3 + C3H6 4.000E+11 0.0 16800.0 !(18/08/2000 ) IC8H18 + AC3H5 = BDDTMPE2 + C3H6 2.000E+11 0.0 14300.0 !(18/08/2000 ) IC8H18 + AC3H5 = BDDTMPE1 + C3H6 1.000E+12 0.0 18000.0 !(18/08/2000 ) IC8H18 + IC4H7 = BBDTMPE1 + IC4H8 1.500E+12 0.0 18000.0 !(18/08/2000 ) IC8H18 + IC4H7 = BBDTMPE3 + IC4H8 4.000E+11 0.0 16800.0 !(18/08/2000 ) IC8H18 + IC4H7 = BDDTMPE2 + IC4H8 2.000E+11 0.0 14300.0 !(18/08/2000 ) IC8H18 + IC4H7 = BDDTMPE1 + IC4H8 1.000E+12 0.0 18000.0 !(18/08/2000 ) IC8H18 + PC4H9 = BBDTMPE1 + NC4H10 1.500E+11 0.0 13400.0 !(02/11/2000) IC8H18 + PC4H9 = BBDTMPE3 + NC4H10 5.000E+10 0.0 10400.0 !(02/11/2000) IC8H18 + PC4H9 = BDDTMPE2 + NC4H10 1.000E+11 0.0 7900.0 !(02/11/2000) IC8H18 + PC4H9 = BDDTMPE1 + NC4H10 1.000E+11 0.0 13400.0 !(02/11/2000) IC8H18 + CH3O = BBDTMPE1 + CH3OH 4.750E+11 0.0 7000.0 !(CURRAN 98) IC8H18 + CH3O = BBDTMPE3 + CH3OH 1.100E+12 0.0 5000.0 !(CURRAN 98) IC8H18 + CH3O = BDDTMPE2 + CH3OH 1.900E+10 0.0 2800.0 !(CURRAN 98) IC8H18 + CH3O = BDDTMPE1 + CH3OH 3.200E+11 0.0 7000.0 !(CURRAN 98) DDDMPE2 = C3H6 + TC4H9 5.000E+12 0.0 28400.0 !(PITZ93) DDDMPE2 = DDDM1PE + H 3.000E+13 0.0 35350.0 !(=IC3H7 DH=E) DDDMPE2 = DDDM2PE + H 3.000E+13 0.0 38500.0 !(IDEM) DDDMPE2+ O2 = DDDM1PE + HO2 2.000E+12 0.0 5000.0 !(6.10.99 ) DDDMPE2+ O2 = DDDM2PE + HO2 2.000E+12 0.0 5000.0 !(6.10.99 ) DDDMPE2+ HO2 = DDDM1PE + H2O2 1.000E+12 0.0 0.0 !(=SC4H9) DDDMPE2+ HO2 = DDDM2PE + H2O2 1.000E+12 0.0 2000.0 !(=SC4H9) DDDMPE2+ OH = DDDM1PE + H2O 1.205E+13 0.0 0.0 !(1/2IC3H7+OH) DDDMPE2+ OH = DDDM2PE + H2O 2.400E+13 0.0 0.0 !(=SC4H9) DDDMPE2+ O = DDDM1PE + OH 3.333E+13 0.0 0.0 !(=SC4H9+H) DDDMPE2+ O = DDDM2PE + OH 5.000E+13 0.0 0.0 !(=SC4H9+H) DDDMPE2+ H = DDDM1PE + H2 5.000E+13 0.0 0.0 !(=SC4H9) DDDMPE2+ H = DDDM2PE + H2 5.000E+13 0.0 0.0 !(=SC4H9) DDDMPE2+ CH3 = DDDM1PE + CH4 8.000E+11 0.0 0.0 !(=SC4H9) DDDMPE2+ CH3 = DDDM2PE + CH4 1.000E+12 0.0 0.0 !(=SC4H9) DDDMPE2+ C2H3 = DDDM1PE + C2H4 1.600E+12 0.0 0.0 !(=DDDMPE2+C2H5) DDDMPE2+ C2H3 = DDDM2PE + C2H4 1.000E+12 0.0 0.0 !(=DDDMPE2+C2H5) DDDMPE2+ C2H5 = DDDM1PE + C2H6 1.600E+12 0.0 0.0 !(=SC4H9/ALLARA80) DDDMPE2+ C2H5 = DDDM2PE + C2H6 1.000E+12 0.0 0.0 !(=SC4H9/ALLARA80) DDDMPE2+ IC4H7 = DDDM1PE + IC4H8 1.000E+12 0.0 0.0 !(=DDDMPE2+MEALL) DDDMPE2+ IC4H7 = DDDM2PE + IC4H8 1.000E+12 0.0 0.0 !(=DDDMPE2+MEALL) DDDMPE2+ MEALL = DDDM1PE + C4H8 1.000E+12 0.0 0.0 !(=SC4H9) DDDMPE2+ MEALL = DDDM2PE + C4H8 1.000E+12 0.0 0.0 !(=SC4H9) BDDMPE2 = IC4H8 + IC3H7 5.000E+12 0.0 28400.0 !(PITZ93) BDDMPE2 = BDDM1PE + H 3.000E+13 0.0 37270.0 !(=IC3H7 DH=E) BDDMPE2 = BDDM2PE + H 3.000E+13 0.0 34800.0 !(IDEM) BDDMPE2+ O2 = BDDM1PE + HO2 2.000E+12 0.0 5000.0 !(6.10.99) BDDMPE2+ O2 = BDDM2PE + HO2 2.000E+12 0.0 5000.0 !(6.10.99) BDDMPE2+ HO2 = BDDM1PE + H2O2 1.810E+13 0.0 0.0 !(2/3TC4H9/TSA90) BDDMPE2+ HO2 = BDDM2PE + H2O2 1.810E+13 0.0 0.0 !(=TC4H9/TSA90) BDDMPE2+ OH = BDDM1PE + H2O 1.206E+13 0.0 0.0 !(2/3TC4H9/TSA90) BDDMPE2+ OH = BDDM2PE + H2O 1.800E+13 0.0 0.0 !(=TC4H9/TSA90) BDDMPE2+ O = BDDM1PE + OH 1.206E+14 0.0 0.0 !(2/3TC4H9/TSA90) BDDMPE2+ O = BDDM2PE + OH 1.810E+14 0.0 0.0 !(=TC4H9/TSA90) BDDMPE2+ H = BDDM1PE + H2 3.610E+12 0.0 0.0 !(2/3TC4H9/TSA90) BDDMPE2+ H = BDDM2PE + H2 5.420E+12 0.0 0.0 !(=TC4H9/TSA90) BDDMPE2+ CH3 = BDDM1PE + CH4 8.400E+12 0.0 -596.0 !(2/3TC4H9/TSA90) BDDMPE2+ CH3 = BDDM2PE + CH4 1.260E+13 0.0 -596.0 !(=TC4H9/TSA90) BDDMPE2+ C2H3 = BDDM1PE + C2H4 1.460E+14 -0.75 0.0 !(2/3TC4H9/TSA90) BDDMPE2+ C2H3 = BDDM2PE + C2H4 2.200E+14 -0.75 0.0 !(=TC4H9/TSA90) BBDTMPE1 = IC4H8 + IC4H9 5.000E+12 0.0 28000.0 !(PITZ93) BBDTMPE1 = BDDM1PE + CH3 2.000E+13 0.0 31000.0 !(17/08/2000) BBDTMPE3 = DDDM2PE + CH3 2.000E+13 0.0 31000.0 !(17/08/2000) BBDTMPE3 = BDDM2PE + CH3 2.000E+13 0.0 31000.0 !(17/08/2000) BDDTMPE2 = TC4H9 + IC4H8 5.000E+13 0.0 34500.0 !(18/08/2000) BDDTMPE1 = DDDM1PE + CH3 2.000E+13 0.0 31000.0 !(17/08/2000) BDDTMPE1 = NEC5H11 + C3H6 1.300E+13 0.0 29500.0 !(PITZ93) BBDTMPE1 = BDDTMPE2 1.000E+11 0.0 16100.0 !(WESTB86) BBDTMPE1 = BDDTMPE1 6.000E+11 0.0 14100.0 !(PITZ93) !**************************************************************************************** BBDTMPE3 + O2 = I2C8H16 + HO2 1.000E+12 0.0 5000.0 !(17/08/2000) BDDTMPE2 + O2 = I2C8H16 + HO2 1.000E+12 0.0 5000.0 !(17/08/2000) BDDTMPE2 + O2 = I1C8H16 + HO2 1.000E+12 0.0 5000.0 !(17/08/2000) BDDTMPE1 + O2 = I1C8H16 + HO2 1.000E+12 0.0 5000.0 !(17/08/2000) BBDTMPE3 + HO2 = I2C8H16 + H2O2 1.000E+12 0.0 0.0 !(17/08/2000) BDDTMPE2 + HO2 = I2C8H16 + H2O2 1.000E+12 0.0 0.0 !(17/08/2000) BDDTMPE2 + HO2 = I1C8H16 + H2O2 1.000E+12 0.0 0.0 !(17/08/2000) BDDTMPE1 + HO2 = I1C8H16 + H2O2 1.000E+12 0.0 0.0 !(17/08/2000) BBDTMPE3 + OH = I2C8H16 + H2O 2.000E+13 0.0 0.0 !(17/08/2000) BDDTMPE2 + OH = I2C8H16 + H2O 2.000E+13 0.0 0.0 !(17/08/2000) BDDTMPE2 + OH = I1C8H16 + H2O 2.000E+13 0.0 0.0 !(17/08/2000) BDDTMPE1 + OH = I1C8H16 + H2O 2.000E+13 0.0 0.0 !(17/08/2000) BBDTMPE3 + O = I2C8H16 + OH 3.000E+13 0.0 0.0 !(17/08/2000) BDDTMPE2 + O = I2C8H16 + OH 3.000E+13 0.0 0.0 !(17/08/2000) BDDTMPE2 + O = I1C8H16 + OH 3.000E+13 0.0 0.0 !(17/08/2000) BDDTMPE1 + O = I1C8H16 + OH 3.000E+13 0.0 0.0 !(17/08/2000) BBDTMPE3 + H = I2C8H16 + H2 5.000E+13 0.0 0.0 !(17/08/2000) BDDTMPE2 + H = I2C8H16 + H2 5.000E+13 0.0 0.0 !(17/08/2000) BDDTMPE2 + H = I1C8H16 + H2 5.000E+13 0.0 0.0 !(17/08/2000) BDDTMPE1 + H = I1C8H16 + H2 5.000E+13 0.0 0.0 !(17/08/2000) BBDTMPE3 = I2C8H16 + H 1.000E+13 0.0 38000.0 !(17/08/2000) BDDTMPE2 = I2C8H16 + H 1.000E+13 0.0 38000.0 !(17/08/2000) BDDTMPE2 = I1C8H16 + H 1.000E+13 0.0 38000.0 !(17/08/2000) BDDTMPE1 = I1C8H16 + H 1.000E+13 0.0 38000.0 !(17/08/2000) I1C8H16 + O = IC4H7 + IC4H8 + OH 2.800E+13 0.0 5200.0 !(17/08/2000) I1C8H16 + OH = IC4H7 + IC4H8 + H2O 1.300E+09 1.25 703.0 !(17/08/2000) I1C8H16 = NEC5H11 + TC3H5 2.500E+16 0.0 71000.0 !(17/08/2000) I1C8H16 = CH3 + DDDM1PE2 2.500E+16 0.0 71000.0 !(17/08/2000) I2C8H16 = IC4H7 + TC4H9 2.500E+16 0.0 71000.0 !(17/08/2000) I2C8H16 = CH3 + DDDM2PE2 2.500E+16 0.0 71000.0 !(17/08/2000) BDDM1PE = IC4H7 + IC3H7 1.000E+16 0.0 71000.0 !(PITZ93) BDDM1PE = IC4H9 + TC3H5 1.000E+16 0.0 97900.0 !(DH=E) BDDM1PE = BDDM1PE3 + H 1.260E+15 0.0 81630.0 !(= C4H8 DH=E) BDDM1PE = DM2MY1PE + H 5.000E+16 0.0 88000.0 !(=IC4H8/2) BDDM1PE + O2 = BDDM1PE3 + HO2 2.000E+13 0.0 33140.0 !(8.10.99) BDDM1PE + O2 = DM2MY1PE + HO2 1.250E+13 0.0 37530.0 !(8.10.99) BDDM1PE + HO2 = BDDM1PE3 + H2O2 2.440E+12 0.0 17000.0 !(30.9.99) BDDM1PE + HO2 = DM2MY1PE + H2O2 4.000E+12 0.0 19400.0 !(30.9.99) BDDM1PE + HO2 => OC7H14 + OH 1.000E+12 0.0 14964.0 !(30.9.99) OC7H14 => TC3H5 + IC3H7 + CH2O 6.000E+13 0.0 57200.0 !(30.9.99) BDDM1PE + OH = BDDM1PE3 + H2O 4.700E+07 1.61 -35.0 !(30.9.99) BDDM1PE + OH = DM2MY1PE + H2O 5.250E+09 0.97 1590.0 !(30.9.99) BDDM1PE + OH => IC3H7 + TC3H5 + CH2OH 7.000E+11 0.0 -928.0 !(6.10.99) BDDM1PE + O = BDDM1PE3 + OH 4.700E+05 2.5 2230.0 !(30.9.99) BDDM1PE + O = DM2MY1PE + OH 2.200E+06 2.4 5500.0 !(30.9.99) BDDM1PE + O => AC3H5 + IC3H7 + CH2O 1.000E+08 1.44 530.0 !(C2H4 /2) BDDM1PE + O => C3H6 + IC3H7 + HCO 1.000E+08 1.44 530.0 !(C2H4 /2) BDDM1PE + H = BDDM1PE3 + H2 9.100E+06 2.0 5000.0 !(30.9.99) BDDM1PE + H = DM2MY1PE + H2 2.800E+07 2.0 7700.0 !(30.9.99) BDDM1PE + CH3 = BDDM1PE3 + CH4 4.000E+11 0.0 9500.0 !(30.9.99) BDDM1PE + CH3 = DM2MY1PE + CH4 6.600E+11 0.0 11600.0 !(30.9.99) BDDM1PE + C2H3 = BDDM1PE3 + C2H4 4.000E+11 0.0 16800.0 !(30.9.99) BDDM1PE + C2H3 = DM2MY1PE + C2H4 5.000E+11 0.0 18000.0 !(30.9.99) BDDM1PE + C2H5 = BDDM1PE3 + C2H6 5.000E+10 0.0 13400.0 !(30.9.99) BDDM1PE + C2H5 = DM2MY1PE + C2H6 5.000E+10 0.0 13400.0 !(30.9.99) BDDM1PE + MEALL = BDDM1PE3 + C4H8 4.000E+11 0.0 16800.0 !(30.9.99) BDDM1PE + MEALL = DM2MY1PE + C4H8 5.000E+11 0.0 18000.0 !(30.9.99) BDDM1PE + M = BDDM1PE1 + H + M 1.500E+17 0.0 96560.0 !(= C2H4/2) BDDM1PE + O2 = BDDM1PE1 + HO2 2.000E+13 0.0 61500.0 !(= C2H4/2) BDDM1PE + OH = BDDM1PE1 + H2O 1.000E+13 0.0 5936.0 !(= C2H4/2) BDDM1PE + O = BDDM1PE1 + OH 1.200E+11 0.7 7633.0 !(= C3H6 ) BDDM1PE + H = BDDM1PE1 + H2 0.500E+14 0.0 15000.0 !(= C2H4/2) BDDM1PE + CH3 = BDDM1PE1 + CH4 4.500E+12 0.0 11128.0 !(= C2H4/2) BDDM1PE + C2H3 = BDDM1PE1 + C2H4 4.500E+12 0.0 16000.0 !(= C2H4/2 CH3 E>) BDDM1PE + AC3H5 = BDDM1PE1 + C3H6 4.500E+12 0.0 16000.0 !(= C2H4/2 CH3 E>) BDDM1PE1 + O2 => CH3CO + IC4H9 + HCO 4.000E+12 0.0 -250.0 !(= C2H3 ) BDDM2PE = BME2PE4 + CH3 1.000E+16 0.0 71000.0 !(=PITZ93) BDDM2PE = BDDM2PE1 + H 1.000E+16 0.0 82600.0 !( DH=E) BDDM2PE = BDDM3PE2 + H 1.000E+16 0.0 77400.0 !( DH=E) BDDM2PE + O2 = BDDM2PE1 + HO2 1.250E+13 0.0 28560.0 !(8.10.99) BDDM2PE + O2 = BDDM3PE2 + HO2 2.000E+13 0.0 27800.0 !(8.10.99) BDDM2PE + HO2 = BDDM2PE1 + H2O2 8.000E+11 0.0 19400.0 !(30.9.99) BDDM2PE + HO2 = BDDM3PE2 + H2O2 2.160E+12 0.0 14400.0 !(30.9.99) BDDM2PE + HO2 => OC7H14 + OH 1.000E+12 0.0 14964.0 !(30.9.99) OC7H14 => ACETON + IC4H8 6.000E+13 0.0 57200.0 !(30.9.99) BDDM2PE + OH = BDDM2PE1 + H2O 5.250E+09 0.97 1590.0 !(30.9.99) BDDM2PE + OH = BDDM3PE2 + H2O 5.730E+10 0.51 63.0 !(30.9.99) BDDM2PE + OH => ACETON + C3H6 + CH3 7.000E+11 0.0 -928.0 !(6.10.99) BDDM2PE + O = BDDM2PE1 + OH 2.200E+06 2.4 5500.0 !(30.9.99) BDDM2PE + O = BDDM3PE2 + OH 1.100E+13 0.0 3280.0 !(30.9.99) BDDM2PE + O => ACETON + IC4H8 1.000E+08 1.44 530.0 !(C2H4 /2) BDDM2PE + O => C3H6 + IC3H7 + HCO 1.000E+08 1.44 530.0 !(C2H4 /2) BDDM2PE + H = BDDM2PE1 + H2 2.800E+07 2.0 7700.0 !(30.9.99) BDDM2PE + H = BDDM3PE2 + H2 1.260E+14 0.0 7303.0 !(30.9.99) BDDM2PE + CH3 = BDDM2PE1 + CH4 6.500E+11 0.0 11600.0 !(30.9.99) BDDM2PE + CH3 = BDDM3PE2 + CH4 1.000E+11 0.0 7900.0 !(30.9.99) BDDM2PE + C2H3 = BDDM2PE1 + C2H4 5.000E+11 0.0 18000.0 !(30.9.99) BDDM2PE + C2H3 = BDDM3PE2 + C2H4 2.000E+11 0.0 14300.0 !(30.9.99) BDDM2PE + C2H5 = BDDM2PE1 + C2H6 5.000E+10 0.0 13400.0 !(30.9.99) BDDM2PE + C2H5 = BDDM3PE2 + C2H6 1.000E+11 0.0 7900.0 !(30.9.99) BDDM2PE + MEALL = BDDM2PE1 + C4H8 5.000E+11 0.0 18000.0 !(30.9.99) BDDM2PE + MEALL = BDDM3PE2 + C4H8 2.000E+11 0.0 14300.0 !(30.9.99) BDDM2PE = BDDM2PE3 + H 0.750E+17 0.0 96560.0 !(= C2H4/4 ) BDDM2PE + O2 = BDDM2PE3 + HO2 1.000E+13 0.0 55100.0 !(= C2H4/4 E=dH) BDDM2PE + OH = BDDM2PE3 + H2O 0.500E+13 0.0 5936.0 !(= C2H4/4 ) BDDM2PE + O = BDDM2PE3 + OH 0.600E+11 0.7 7633.0 !(= C3H6 ) BDDM2PE + H = BDDM2PE3 + H2 0.250E+14 0.0 15000.0 !(= C2H4/4 ) BDDM2PE + CH3 = BDDM2PE3 + CH4 2.300E+12 0.0 11128.0 !(= C2H4/4 ) BDDM2PE + C2H3 = BDDM2PE3 + C2H4 2.300E+12 0.0 16000.0 !(= C2H4/4 CH3 E>) BDDM2PE + AC3H5 = BDDM2PE3 + C3H6 2.300E+12 0.0 16000.0 !(= C2H4/4 CH3 E>) BDDM2PE3 + O2 => BMEPRYL + ACETON 4.000E+12 0.0 -250.0 !(24.9.99) DDDM1PE = AC3H5 + TC4H9 1.000E+16 0.0 71000.0 !(PITZ93) DDDM1PE = NEC5H11 + C2H3 1.000E+16 0.0 71000.0 !(30.9.99) DDDM1PE = DDDM1PE3 + H 1.260E+15 0.0 82400.0 !(= C4H8) DDDM1PE + O2 = DDDM1PE3 + HO2 2.000E+13 0.0 33140.0 !(8.10.99 E=dH) DDDM1PE + HO2 = DDDM1PE3 + H2O2 2.440E+12 0.0 17000.0 !(30.9.99) DDDM1PE + HO2 => OC7H14 + OH 1.000E+12 0.0 14964.0 !(30.9.99) OC7H14 => TC4H9 + C2H3 + CH2O 6.000E+13 0.0 57200.0 !(30.9.99) OC7H14 => NEC5H11 + CH2HCO 6.000E+13 0.0 57200.0 !(4.10.99) DDDM1PE + OH = DDDM1PE3 + H2O 4.700E+07 1.61 -35.0 !(30.9.99) BDDM2PE + OH => CH2O + C2H4 + TC4H9 7.000E+11 0.0 -928.0 !(6.10.99) DDDM1PE + O = DDDM1PE3 + OH 4.700E+05 2.5 2230.0 !(30.9.99) DDDM1PE + O = C2H3 + TC4H9 + CH2O 1.000E+08 1.44 530.0 !(C2H4 /2) DDDM1PE + O = C2H4 + TC4H9 + HCO 1.000E+08 1.44 530.0 !(C2H4 /2) DDDM1PE + H = DDDM1PE3 + H2 9.100E+06 2.0 5000.0 !(30.9.99) DDDM1PE + CH3 = DDDM1PE3 + CH4 4.000E+11 0.0 9500.0 !(30.9.99) DDDM1PE + C2H3 = DDDM1PE3 + C2H4 4.000E+11 0.0 16800.0 !(30.9.99) DDDM1PE + C2H5 = DDDM1PE3 + C2H6 5.000E+10 0.0 13400.0 !(30.9.99) DDDM1PE + AC3H5 = DDDM1PE3 + C3H6 4.000E+11 0.0 16800.0 !(30.9.99) DDDM1PE + IC4H7 = DDDM1PE3 + IC4H8 4.000E+11 0.0 16800.0 !(30.9.99) DDDM1PE + MEALL = DDDM1PE3 + C4H8 4.000E+11 0.0 16800.0 !(30.9.99) DDDM1PE + M = DDDM1PE2 + H + M 2.000E+17 0.0 96560.0 !(= C2H4 2/3 ) DDDM1PE + O2 = DDDM1PE2 + HO2 2.700E+13 0.0 60800.0 !(= C2H4 2/3 E=dH) DDDM1PE + OH = DDDM1PE2 + H2O 1.400E+13 0.0 5936.0 !(= C2H4 2/3 ) DDDM1PE + O = DDDM1PE2 + OH 1.600E+11 0.7 7633.0 !(= C3H6 2 ) DDDM1PE + H = DDDM1PE2 + H2 0.700E+14 0.0 15000.0 !(= C2H4 2/3 ) DDDM1PE + CH3 = DDDM1PE2 + CH4 6.000E+12 0.0 11128.0 !(= C2H4 2/3 ) DDDM1PE + C2H3 = DDDM1PE2 + C2H4 6.000E+12 0.0 16000.0 !(= C2H4.66CH3 E>) DDDM1PE + AC3H5 = DDDM1PE2 + C3H6 6.000E+12 0.0 16000.0 !(= C2H4.66CH3 E>) DDDM1PE2 + O2 => NEC5H11 + HCO + HCO 4.000E+12 0.0 -250.0 !(24.9.99) DDDM2PE = TC4H9 + SC3H5 1.000E+16 0.0 71000.0 !(22.9.99) DDDM2PE = DDDM2PE1 + H 5.000E+16 0.0 80000.0 !(=IC4H8/2 E=DH) DDDM2PE + O2 = DDDM2PE1 + HO2 1.250E+13 0.0 34660.0 !(8.10.99) DDDM2PE + HO2 = DDDM2PE1 + H2O2 4.800E+12 0.0 38500.0 !(8.10.99) DDDM2PE + HO2 => OC7H14 + OH 1.000E+12 0.0 14964.0 !(30.9.99) OC7H14 => TC4H9 + C2H4 + HCO 6.000E+13 0.0 57200.0 !(30.9.99) DDDM2PE + OH = DDDM2PE1 + H2O 5.250E+09 0.97 1590.0 !(30.9.99) DDDM2PE + OH => NEC5H11 + CH3HCO 7.000E+11 0.0 -928.0 !(6.10.99) DDDM2PE + O = DDDM2PE1 + OH 2.200E+06 2.4 5500.0 !(30.9.99) DDDM2PE + O = C2H4 + TC4H9 + HCO 1.000E+08 1.44 530.0 !(C2H4 /2 ) DDDM2PE + O = CH3HCO + IC4H7 + CH3 1.000E+08 1.44 530.0 !(C2H4 /2 ) DDDM2PE + O = NEC5H11 + CH2HCO 1.000E+08 1.44 530.0 !(C2H4 /2 ) DDDM2PE + H = DDDM2PE1 + H2 2.800E+07 2.0 7700.0 !(30.9.99) DDDM2PE + CH3 = DDDM2PE1 + CH4 6.500E+11 0.0 11600.0 !(30.9.99) DDDM2PE + C2H3 = DDDM2PE1 + C2H4 5.000E+11 0.0 18000.0 !(30.9.99) DDDM2PE + C2H5 = DDDM2PE1 + C2H6 5.000E+10 0.0 13400.0 !(30.9.99) DDDM2PE + AC3H5 = DDDM2PE1 + C3H6 5.000E+11 0.0 18000.0 !(30.9.99) DDDM2PE + IC4H7 = DDDM2PE1 + IC4H8 5.000E+11 0.0 18000.0 !(30.9.99) DDDM2PE + MEALL = DDDM2PE1 + C4H8 5.000E+11 0.0 18000.0 !(30.9.99) DDDM2PE + M = DDDM2PE2 + H + M 1.500E+17 0.0 96560.0 !(= C2H4/2 ) DDDM2PE + O2 = DDDM2PE2 + HO2 2.000E+13 0.0 55500.0 !(= C2H4/2 E=dH) DDDM2PE + OH = DDDM2PE2 + H2O 1.000E+13 0.0 5936.0 !(= C2H4/2 ) DDDM2PE + O = DDDM2PE2 + OH 1.200E+11 0.7 7633.0 !(= C3H6 ) DDDM2PE + H = DDDM2PE2 + H2 0.500E+14 0.0 15000.0 !(= C2H4/2 ) DDDM2PE + CH3 = DDDM2PE2 + CH4 4.500E+12 0.0 11128.0 !(= C2H4/2 ) DDDM2PE + C2H3 = DDDM2PE2 + C2H4 4.500E+12 0.0 16000.0 !(= C2H4/2 CH3 E>) DDDM2PE + AC3H5 = DDDM2PE2 + C3H6 4.500E+12 0.0 16000.0 !(= C2H4/2 CH3 E>) DDDM2PE2 + O2 => CH3CO + TC4H9 + HCO 4.000E+12 0.0 -250.0 !(24.9.99) DDDM2PE2 + O2 => CH3HCO + TC4H9 + CO 4.000E+12 0.0 -250.0 !(24.9.99) DDDM2PE1 + HO2 => ACROL + TC4H9 + OH 7.500E+11 0.0 0.0 !(24.9.99) DDDM1PE2 = TC4H9 + AC3H4 2.500E+13 0.0 45300.0 !(22.9.99) BDDM1PE3 => TC3H5 + SC3H5 + CH3 2.500E+13 0.0 45300.0 !(23.9.99) BDDM1PE3 + HO2 =>METACROL + IC3H7 + OH 7.500E+11 0.0 0.0 !(22.9.99 AC3H5) BME2PE4 => IC4H7 + C2H3 + H 2.500E+13 0.0 45300.0 !(11.10.99) BME2PE4 + HO2 => IC4H7 + CH3HCO + OH 7.500E+11 0.0 0.0 !(22.9.99 ) DDDM1PE3 = IC4H7 + C2H3 + CH3 2.500E+13 0.0 45300.0 !(22.9.99) DDDM1PE3 + HO2 => ACROL + TC4H9 + OH 7.500E+11 0.0 0.0 !(22.9.99) DM2MY1PE = IC4H9 + AC3H4 2.500E+13 0.0 45300.0 !(PITZ93) DM2MY1PE + HO2 =>METACROL + IC3H7 + OH 7.500E+11 0.0 0.0 !(30.9.99 AC3H5) BDDM3PE2 = IC3H7 + C3H3 + CH3 2.500E+13 0.0 45300.0 !(22.9.99) BDDM2PE1 + HO2 =>METACROL + IC3H7 + OH 7.500E+11 0.0 0.0 !(22.9.99 AC3H5) BDDM3PE2 + HO2 => ACETON + IC4H7 + OH 7.500E+11 0.0 0.0 !(30.9.99 AC3H5) BDDM2PE3 + HO2 => ACETON + IC4H7 + OH 7.500E+11 0.0 0.0 !(30.9.99 AC3H5) DDDM1PE2 + HO2 => NEC5H11 + CH2CO + OH 7.500E+11 0.0 0.0 !(30.9.99 AC3H5) DDDM2PE2 + HO2 => ACROL + TC4H9 + OH 7.500E+11 0.0 0.0 !(30.9.99 AC3H5) DDDM1PE + H = NEC5H11 + C2H4 7.230E+12 0.0 1302.0 !(TSA91 C3H6+H) BDDM1PE + H = IC4H9 + C3H6 7.230E+12 0.0 1302.0 !(TSA91 C3H6+H) BDDM2PE + H = IC3H7 + IC4H8 7.230E+12 0.0 1302.0 !(TSA91 C3H6+H) DDDM2PE + H = TC4H9 + C3H6 7.230E+12 0.0 1302.0 !(TSA91 C3H6+H) ! CH + OH = C + H2O 4.00E+07 2.0 3000.0 ! MILLER 1992 CH + H = C + H2 1.50E+14 0.0 0.0 ! MILLER 1992 C + O2 = CO + O 2.00E+13 0.0 0.0 ! MILLER 1992 C + OH = CO + H 5.00E+13 0.0 0.0 ! MILLER 1992 C + CH3 = C2H2 + H 5.00E+13 0.0 0.0 ! MILLER 1992 C + CH2 = C2H + H 5.00E+13 0.0 0.0 ! MILLER 1992 BUTYNE + OH = CH3CHCCH + H2O 1.00E+07 2.0 2000.0 ! (Q) C4H612 + OH = CH3CCCH2 + H2O 1.00E+07 2.0 2000.0 ! (LL) C4H612 + OH = CH3CHCCH + H2O 2.00E+07 2.0 2500.0 ! (LL) C4H612 + H = CH3CCCH2 + H2 1.50E+07 2.0 6000.0 ! (LL) C4H612 + H = CH3CHCCH + H2 3.00E+07 2.0 6500.0 ! (LL) CH3CHCCH + H = CH3 + C3H3 1.00E+14 0.0 0.0 ! MARINOV 1996 CH3CHCCH + OH = C4H4 + H2O 3.00E+13 0.0 0.0 ! (MM) IC4H5 + H = CH3CCCH2 + H 3.00E+13 0.0 0.0 ! (NN) CH3CCCH2 + H = CH3 + C3H3 1.00E+14 0.0 0.0 ! MARINOV 1996 CH3CCCH2 + O2 = CH3CO + CH2CO 4.16E+10 0.0 2510.0 ! MARINOV 1996 CH3CCCH2 + H = H2CCCCH2 + H2 1.00E+14 0.0 8000.0 ! (MM) CH3CCCH2 + OH = H2CCCCH2 + H2O 1.00E+13 0.0 0.0 ! (MM) CH3CHCCH (+ M) = C4H4 + H (+ M) 1.00E+13 0.0 49000.0 ! (PP) LOW / 2.00E+14 0.0 41000.0 / ! (PP) CH3CCCH2 (+ M) = H2CCCCH2 + H (+ M) 1.00E+13 0.0 56000.0 LOW / 2.00E14 0.0 48000.0/ CH3CCCH2 + C3H3 = PHCH2 + H 3.00E+12 0.0 0.0 ! MARINOV 1996 CH3CHCCH + C3H3 = PHCH2 + H 3.00E+12 0.0 0.0 ! MARINOV 1996 CH3CCCH2 + CH3CCCH2 = CH3C6H4CH2 + H 3.00E+12 0.0 0.0 ! MARINOV 1996 CH3CHCCH + CH3CHCCH = CH3C6H4CH2 + H 3.00E+12 0.0 0.0 ! MARINOV 1996 H2CCCCH2 + OH = IC4H3 + H2O 2.00E+07 2.0 2000.0 ! (SS) H2CCCCH2 + H = IC4H3 + H2 3.00E+07 2.0 6000.0 ! (SS) C4H2 + CH2 = C5H3 + H 1.30E+13 0.0 4326.0 ! MILLER 1992 C4H2 + CH = C5H2 + H 1.00E+14 0.0 0.0 ! MILLER 1992 C4H2 + SCH2 = C5H3 + H 3.00E+13 0.0 0.0 ! MILLER 1992 C4H2 + C2H = C6H2 + H 9.60E+13 0.0 0.0 ! MARINOV 1996 C6H5 + O2 = OC6H4O + H 3.00E+13 0.0 8981.0 ! FRANK 1994 C6H5 + C6H5 = biphenyl 5.00E+12 0.0 0.0 ! FAHR 1989 C6H5 + C6H6 = biphenyl + H 4.00E+11 0.0 4000.0 ! FAHR 1989 OC6H4O = C5H4O + CO 1.00E+15 0.0 78000.0 ! MARINOV 1996 C6H5O + H = C-2*4C6H6O 1.00E+14 0.0 0.0 ! ARENDS 1993 C-2*4C6H6O + H = CYC5H7 + CO 2.51E+13 0.0 4700.0 ! ARENDS 1993 TOLUEN + O = OC6H4CH3 + H 1.63E+13 0.0 3418.0 ! EMDEE 1992 PHCH2 + HOC6H4CH3 = OC6H4CH3 + TOLUEN 1.05E+11 0.0 9500.0 ! EMDEE 1992 PHCH2 + C2H2 = indene + H 3.20E+11 0.0 7000.0 ! (AAA) OC6H4CH3 + H = HOC6H4CH3 2.50E+14 0.0 0.0 ! EMDEE 1992 OC6H4CH3 = C6H6 + H + CO 2.51E+11 0.0 43900.0 ! EMDEE 1992 HOC6H4CH3 + OH = OC6H4CH3 + H2O 6.00E+12 0.0 0.0 ! EMDEE 1992 HOC6H4CH3 + H = OC6H4CH3 + H2 1.15E+14 0.0 12400.0 ! EMDEE 1992 HOC6H4CH3 + H = TOLUEN + OH 2.21E+13 0.0 7910.0 ! EMDEE 1992 HOC6H4CH3 + H = C6H5OH + CH3 1.20E+13 0.0 5148.0 ! EMDEE 1992 STYREN + OH = C6H4C2H3 + H2O 1.63E+08 1.42 1454.0 ! MARINOV 1996 STYREN + H = C6H4C2H3 + H2 3.03E+02 3.3 5690.0 ! MARINOV 1996 STYREN + OH = C6H5CCH2 + H2O 1.00E+07 2.0 2000.0 ! MARINOV 1996 STYREN + H = C6H5CCH2 + H2 2.00E+07 2.0 6000.0 ! MARINOV 1996 C6H5CHCH + H = C6H5CCH2 + H 1.00E+14 0.0 0.0 ! MARINOV 1996 C6H5CCH2 + OH = PHC2H + H2O 2.00E+13 0.0 0.0 ! MARINOV 1996 C6H5CCH2 + H = PHC2H + H2 5.00E+13 0.0 0.0 ! MARINOV 1996 PHC2H + O = C6H5CCO + H 4.80E+09 1.0 0.0 ! (BBB) C6H5CCO + O2 = PHCO + CO2 1.00E+12 0.0 0.0 ! (CCC) PHC2H + OH = C6H4C2H + H2O 1.63E+08 1.42 1454.0 ! MARINOV 1996 PHC2H + H = C6H4C2H + H2 3.03E+02 3.3 5690.0 ! MARINOV 1996 PHC2H + CH3 = C6H4C2H + CH4 1.67E+12 0.0 15057.0 ! MARINOV 1996 C6H4C2H3 + CH3 = indene + H + H 5.00E+13 0.0 0.0 ! (EEE) CH3C6H4CH3 + OH = CH3C6H4CH2 + H2O 2.95E+13 0.0 2623.0 ! MARINOV 1996 CH3C6H4CH3 + O = CH3C6H4CH2 + OH 5.00E+08 1.5 8000.0 ! MARINOV 1996 CH3C6H4CH3 + H = CH3C6H4CH2 + H2 3.98E+02 3.44 3120.0 ! MARINOV 1996 CH3C6H4CH2 + H = CH3C6H4CH3 7.46E+13 0.0 78.0 ! BRAND 1990 CH3C6H4CH2 + CH3 = CH3C6H4C2H5 6.00E+12 0.0 221.0 ! MARINOV 1996 ! !********************************************* CH2OH + OH = CH2O + H2O 1.00E+13 0.0 0.0 !MILLER 1992 CH2OH + O = CH2O + OH 1.00E+13 0.0 0.0 !MILLER 1992 SCH2 + C2H4 = AC3H5 + H 1.30E+14 0.0 0.0 ! CANOSA-MAS85 CH + H2O = CH2O + H 1.17E+15 -0.75 0.0 ! MILLER 1992 CH + CH2O = CH2CO + H 9.46E+13 0.0 -515.0 ! MILLER 1992 C2H3 + CH3 = AC3H5 + H 4.73E+02 3.7 5677.0 ! (I) C2H3 + C2H3 = IC4H5 + H 7.00E+13 0.0 0.0 ! FAHR 1991 C2H2 + O = C2H + OH 3.16E+15 -0.6 15000.0 ! MILLER 1992 CH2HCO + H = CH2CO + H2 4.00E+13 0.0 0.0 ! MARINOV 1996 CH2HCO + OH = CH2CO + H2O 3.00E+13 0.0 0.0 ! MARINOV 1996 CH2HCO + CH3 => C2H5 + CO + H 4.90E+14 -0.50 0.0 ! (L) CHOCHO + OH = HCO + CO + H2O 1.00E+13 0.0 0.0 ! MARINOV 1995 CHOCHO + O = HCO + CO + OH 7.24E+12 0.0 1970.0 ! MARINOV 1995 CHOCHO + HO2 = HCO + CO + H2O2 1.70E+12 0.0 10700.0 ! MARINOV 1995 CHOCHO + CH3 = HCO + CO + CH4 1.74E+12 0.0 8440.0 ! MARINOV 1995 C2H + O2 = CO + CO + H 9.04E+12 0.0 -457.0 ! OPANSKY 1993 C2H + C2H4 = C4H4 + H 1.20E+13 0.0 0.0 ! TSANG 1986 HCCO + O = CH + CO2 2.95E+13 0.0 1113.0 ! PEETERS 1995 IC3H7 + H = C2H5 + CH3 5.00E+13 0.0 0.0 ! TSANG 1988 NC3H7 + H = C2H5 + CH3 1.00E+14 0.0 0.0 ! TSANG 1988 C3H6 + H = C2H4 + CH3 7.23E+12 0.0 1302.0 ! TSANG 1991 C3H6 + HCO = AC3H5 + CH2O 1.08E+07 1.9 17010.0 ! TSANG 1991 C3H3 + C2H3 = C5H5 + H 9.63E+40 -7.8 28820.0 ! MARINOV 1996 C4H612 + OH = IC4H5 + H2O 2.00E+07 2.0 1000.0 ! (Q) C4H612 + H = IC4H5 + H2 5.00E+07 2.0 5000.0 ! (Q) IC4H5 + H = CH3 + C3H3 1.00E+14 0.0 0.0 ! (NN) IC4H3 + C2H2 = C6H5 3.00E+11 0.0 14900.0 ! (UU) C5H5 + C5H5 = NAPHT + H + H 2.00E+13 0.0 4000.0 ! MARINOV 1996 ! ! ****************************sub mechanism of ETBE************************************ TC4H9OC2H5 = (CH3)2COC2H5 + CH3 1.00E+17 0.0 84700.0 ! (DEAN 1985) TC4H9OC2H5 = TC4H9OCH2 + CH3 1.00E+17 0.0 84700.0 ! (DEAN 1985) TC4H9OC2H5 =>IC4H8 + C2H5OH 2.00E+14 0.0 57500.0 ! (GOLDANIGA 1998) TC4H9OC2H5 = TC4H9O + C2H5 5.20E+15 0.0 79634.7 ! (GLAUDE 2000) TC4H9OC2H5 = TC4H9 + CH3CH2O 1.70E+16 0.0 82046.1 ! (GLAUDE 2000) TC4H9OC2H5 = C4H8OC2H5 + H 1.25E+16 0.0 100100.0 ! (DEAN 1985) TC4H9OC2H5 = TC4H9OCHCH3 + H 6.30E+15 0.0 92894.0 ! (DEAN 1985) TC4H9OC2H5 = TC4H9OCH2CH2 + H 1.00E+16 0.0 100200.0 ! (DEAN 1985) TC4H9OC2H5 + O2 = C4H8OC2H5 + HO2 4.20E+12 0.0 49000.0 ! (GLAUDE 2000) TC4H9OC2H5 + O2 = TC4H9OCHCH3 + HO2 1.00E+12 0.0 43000.0 ! (GLAUDE 2000) TC4H9OC2H5 + O2 = TC4H9OCH2CH2 + HO2 4.20E+12 0.0 49000.0 ! (GLAUDE 2000) TC4H9OC2H5 + H = C4H8OC2H5 + H2 1.40E+14 0.0 7452.0 ! (FAUBEL 1979) TC4H9OC2H5 + H = TC4H9OCHCH3 + H2 1.40E+14 0.0 7000.0 ! ESTI TC4H9OC2H5 + H = TC4H9OCH2CH2 + H2 1.40E+14 0.0 7452.0 ! (FAUBEL 1979) TC4H9OC2H5 + O = C4H8OC2H5 + OH 6.00E+13 0.0 3978.0 ! (Herron 1988) TC4H9OC2H5 + O = TC4H9OCHCH3 + OH 6.00E+13 0.0 3978.0 ! (Herron 1988) TC4H9OC2H5 + O = TC4H9OCH2CH2 + OH 6.00E+13 0.0 3978.0 ! (Herron 1988) TC4H9OC2H5 + OH = C4H8OC2H5 + H2O 2.70E+6 2.0 -652.0 ! (ATKINSON 1986) TC4H9OC2H5 + OH = TC4H9OCHCH3 + H2O 2.60E+6 2.0 -1718.49 ! (ATKINSON 1986) TC4H9OC2H5 + OH = TC4H9OCH2CH2 + H2O 2.70E+6 2.0 -652.0 ! (ATKINSON 1986) TC4H9OC2H5 + HO2 = C4H8OC2H5 + H2O2 3.00E+4 2.55 15490.0 ! (TSANG 1988) TC4H9OC2H5 + HO2 = TC4H9OCHCH3 + H2O2 3.60E+3 2.55 10541.0 ! (TSANG 1988) TC4H9OC2H5 + HO2 = TC4H9OCH2CH2 + H2O2 3.00E+4 2.55 15490.0 ! (TSANG 1988) TC4H9OC2H5 + CH3 = C4H8OC2H5 + CH4 1.35 3.65 7160.0 ! (TSANG 1988) TC4H9OC2H5 + CH3 = TC4H9OCHCH3 + CH4 9.03E-1 3.46 4602.0 ! (TSANG 1988) TC4H9OC2H5 + CH3 = TC4H9OCH2CH2 + CH4 1.35 3.65 7160.0 ! (TSANG 1988) TC4H9OC2H5 + C2H5 = C4H8OC2H5 + C2H6 1.38 3.65 9149.0 ! (TSANG 1990) TC4H9OC2H5 + C2H5 = TC4H9OCHCH3 + C2H6 0.54 3.46 5967.0 ! (TSANG 1990) TC4H9OC2H5 + C2H5 = TC4H9OCH2CH2 + C2H6 1.38 3.65 9149.0 ! (TSANG 1990) TC4H9OC2H5 + HCO = C4H8OC2H5 + CH2O 3.07E+5 2.5 18448.0 ! (TSANG 1990) TC4H9OC2H5 + HCO = TC4H9OCHCH3 + CH2O 3.43E+4 2.5 13525.0 ! (TSANG 1990) TC4H9OC2H5 + HCO = TC4H9OCH2CH2 + CH2O 3.07E+5 2.5 18448.0 ! (TSANG 1990) TC4H9OC2H5 + CH3O = C4H8OC2H5 + CH3OH 4.81E+11 0.0 7311.0 ! (TSANG 1990) TC4H9OC2H5 + CH3O = TC4H9OCHCH3 + CH3OH 2.28E+10 0.0 2876.0 ! (TSANG 1990) TC4H9OC2H5 + CH3O = TC4H9OCH2CH2 + CH3OH 4.81E+11 0.0 7311.0 ! (TSANG 1990) TC4H9OC2H5 + CH2 = C4H8OC2H5 + CH3 9.69E+12 0.0 7896.0 ! (TSANG 1990) TC4H9OC2H5 + CH2 = TC4H9OCHCH3 + CH3 1.505 3.46 7474.0 ! (TSANG 1988) TC4H9OC2H5 + CH2 = TC4H9OCH2CH2 + CH3 0.903 3.65 7160.0 ! (TSANG 1988) TC4H9OC2H5 + C2H = C4H8OC2H5 + C2H2 6.02E+12 0.0 0.0 ! (TSANG 1990) TC4H9OC2H5 + C2H = TC4H9OCHCH3 + C2H2 1.20E+12 0.0 0.0 ! (TSANG 1988) TC4H9OC2H5 + C2H = TC4H9OCH2CH2 + C2H2 3.60E+12 0.0 0.0 ! (TSANG 1988) TC4H9OC2H5 + C2H3 = C4H8OC2H5 + C2H4 1.345 3.65 5171.0 ! (TSANG 1990) TC4H9OC2H5 + C2H3 = TC4H9OCHCH3 + C2H4 1.02E+3 3.1 8837.0 ! (TSANG 1988) TC4H9OC2H5 + C2H3 = TC4H9OCH2CH2 + C2H4 6.02E+2 3.3 10511.0 ! (TSANG 1988) TC4H9OC2H5 + AC3H5 = C4H8OC2H5 + C3H6 3.55E+2 3.3 19862.0 ! (TSANG 1991) TC4H9OC2H5 + AC3H5 = TC4H9OCHCH3 + C3H6 7.82E+1 3.3 18187.0 ! (TSANG 1991) TC4H9OC2H5 + AC3H5 = TC4H9OCH2CH2 + C3H6 2.34E+2 3.3 19862.0 ! (TSANG 1991) C4H8OC2H5 = TC4H9OCHCH3 4.00E+11 0.0 17300.0 ! (HYBERGER2002) C4H8OC2H5 = TC4H9OCH2CH2 1.00E+11 0.0 13500.0 ! (HYBERGER2002) C4H8OC2H5 = IC4H8 + CH3CH2O 2.00E+13 0.0 26000.0 ! (GLAUDE 2000) TC4H9OCHCH3 = TC4H9 + CH3HCO 2.00E+13 0.0 24000.0 ! (GLAUDE 2000) TC4H9OCH2CH2 = TC4H9O + C2H4 2.00E+13 0.0 26000.0 ! (GLAUDE 2000) (CH3)2COC2H5 = ACETON + C2H5 4.00E+13 0.0 19000.0 ! (GLAUDE 2000) TC4H9OCH2 = TC4H9 + CH2O 2.00E+13 0.0 22000.0 ! (GLAUDE 2000) TC4H9O = ACETON + CH3 4.00E+13 0.0 15300.0 ! (GLAUDE 2000) ! C2H5OH(+M)=CH3+CH2OH(+M) 5.94E+23 -1.68 91163.0 !Marinov 1998 LOW /2.88E+85 -18.9 109914./ TROE/0.5 200. 890. 4600./ H2O/5./ H2/2.0/ CO2/3.0/ CO/2.0/ C2H5OH(+M)=C2H5+OH(+M) 1.25E+23 -1.54 96005.0 !Marinov 1998 LOW /3.252E+85 -18.81 114930./ TROE/0.5 300. 900. 5000./ H2O/5./ H2/2.0/ CO2/3.0/ CO/2.0/ C2H5OH(+M)=C2H4+H2O(+M) 2.79E+13 0.09 66136.0 !Marinov 1998 LOW/2.57E+83 -18.85 86452./ TROE/0.70 350. 800. 3800./ H2O/5./ C2H5OH(+M)=CH3HCO+H2(+M) 7.24E+11 0.095 91007.0 !Marinov 1998 LOW /4.46e87 -19.42 115586./ TROE/0.9 900. 1100. 3500./ H2O/5./ ! C2H5OH+OH= C2H4OH+H2O 6.20E+03 2.68 -576.0 !Xu Lin pci 2007 31 159-166 C2H5OH+OH=CH3CHOH+H2O 1.306E+05 2.43 -1457.0 !Xu Lin pci 2007 31 159-166 C2H5OH+OH=CH3CH2O+H2O 2.81E+02 2.97 -580.0 !Xu Lin pci 2007 31 159-166 ! C2H5OH+H= C2H4OH +H2 1.878E+03 3.2 7150.0 ! Park,ZHu,Lin, JCP 118, 9990-9996 (2003) C2H5OH+H=CH3CHOH+H2 1.794E+05 2.53 3420.0 ! Park,ZHu,Lin, JCP 118, 9990-9996 (2003) C2H5OH+H=CH3CH2O+H2 5.550E-23 10.6 -4459.0 ! Park,ZHu,Lin, JCP 118, 9990-9996 (2003) ! C2H5OH+O= C2H4OH +OH 9.69E+02 3.23 4658.0 !Wu, Lee, Xu, Lin, JPCA 2007 C2H5OH+O=CH3CHOH+OH 1.45E+05 2.41 876.0 !Wu, Lee, Xu, Lin, JPCA 2007 C2H5OH+O=CH3CH2O+OH 1.46E-03 4.73 1727.0 !Wu, Lee, Xu, Lin, JPCA 2007 ! C2H5OH+CH3= C2H4OH +CH4 3.300E+02 3.3 12291.0 !Xu,Park,Lin, JCP 120, 6593-6599 (2004) C2H5OH+CH3=CH3CHOH+CH4 1.990E+01 3.37 7635.0 !Xu,Park,Lin, JCP 120, 6593-6599 (2004) C2H5OH+CH3=CH3CH2O+CH4 2.035E+0 3.57 7722.0 !Xu,Park,Lin, JCP 120, 6593-6599 (2004) ! C2H5OH + HO2 = CH3CHOH + H2O2 8.20E+3 2.55 10750.0 !MarinOv 1998 C2H5OH + HO2 = C2H4OH + H2O2 1.23E+4 2.55 15750.0 !MarinOv 1998 C2H5OH + HO2 = CH3CH2O + H2O2 2.50E+12 0.0 24000.0 !MarinOv 1998 CH3CH2O + M = CH3HCO + H + M 1.16E+35 -5.89 25274.0 !MarinOv 1998 CH3CH2O + M = CH3 + CH2O + M 1.35E+38 -6.96 23800.0 !MarinOv 1998 CH3CH2O + O2 = CH3HCO + HO2 4.00E+10 0.0 1100.0 !Hartmann 1990 CH3CH2O + CO = C2H5 + CO2 4.68E+2 3.16 5380.0 !MarinOv 1998 CH3CH2O + H = CH3 + CH2OH 3.00E+13 0.0 0.0 !MarinOv 1998 CH3CH2O + H = C2H4 + H2O 3.00E+13 0.0 0.0 !MarinOv 1998 CH3CH2O + OH = CH3HCO + H2O 1.00E+13 0.0 0.0 !MarinOv 1998 CH3CHOH + O2 = CH3HCO + HO2 1.00E+13 0.0 5564.0 !Natarajan Bhaskaran pisstw 1982 13 834 CH3CHOH + CH3 = C3H6 + H2O 1.00E+13 0.0 0.0 !MarinOv 1998 CH3CHOH + O = CH3HCO + OH 1.00E+14 0.0 0.0 !MarinOv 1998 CH3CHOH + H = C2H4 + H2O 3.00E+13 0.0 0.0 !MarinOv 1998 CH3CHOH + H = CH3 + CH2OH 3.00E+13 0.0 0.0 !MarinOv 1998 CH3CHOH + HO2 = CH3HCO + OH + OH 4.00E+13 0.0 0.0 !MarinOv 1998 CH3CHOH + OH = CH3HCO + H2O 5.00E+12 0.0 0.0 !MarinOv 1998 CH3CHOH + M = CH3HCO + H + M 1.00E+14 0.0 25000.0 !MarinOv 1998 ! ! C2H4+OH=C2H4OH 1.29E+12 0.0 -817.0 ! ATKINSON 1986 ! C2H4OH+O2=HOC2H4O2 1.00E+12 0.0 -1100.0 ! Marinov 1998 HOC2H4O2=CH2O+CH2O+OH 6.00E+10 0.0 24500.0 ! Marinov 1998 ! HOC2H4O2=CH2O+CH2O+OH 6.00E+10 0.0 42000.0 ! Marinov 1998 E> ! ! !fits 2005, verified: !************************* Pressure dependent Reactions ******************************* OH+OH(+M) = H2O2(+M) 1.236E+14 -.37 0.000E+00 LOW / 3.041E+30 -4.63 2049. / TROE /0.47 100. 2000. 1.0E+15/ H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ ! CH4 (+M) = CH3 + H (+M) 2.400E+16 0.0 104920.0 !(90cob/tro Z.P.C.N.F. 167, 129 (1990) LOW / 4.515E+17 0.0 90815.0/ TROE / 0.64 1.0E-15 3195.0 12126.0/ CH3+CH3(+M) = C2H6(+M) 9.214E+16 -1.17 6.358E+02 !(Walter et al. 23rd Symp. (Int.) Combust. p107 (1990) LOW/1.135E+36 -5.246 1.705E+03/ TROE/0.405 1120. 69.6 1.E+15/ ! H + C2H5 (+M) = C2H6 (+M) 5.210E+17 -0.99 1580.0 !GRI MECH2.11 LOW / 1.990E+41 -7.080 6685.00/ TROE/ .8422 125.00 2219.00 6882.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ C2H4 + H (+M)= C2H5 (+M) 3.973E+09 1.283 1292.0 !(94BAU/COB) LOW / 2.791E+18 0.0 755.0/ TROE / 0.76 40.0 1025.0/ C2H2+ H(+M) = C2H3 (+M) 2.340E+15 -0.90 3064.0 ! 98PRADO/MILLER LOW /2.254e40 -7.269 6577/ TROE /0.5 675.0 675.0/ H2O/5/ CO/2/ CO2/3/ H2/2/ ! H + C2H (+M) = C2H2 (+M) 1.000E+17 -1.000 0.0 !GRI2.11 LOW / 3.750E+33 -4.800 1900.00/ TROE/ .6464 132.00 1315.00 5566.00 / H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ C2H2 + OH (+M) = C2H2OH (+M) 2.290E+13 0.0 1808.0 !(FULLE: BER.BUNSENGES.P.C. 101, 1433 (1997) LOW / 7.44E+26 -3.1 1808.0 / TROE /0.17 180.0 50000.0 12772.0 / CHOCHO (+M) = CH2O + CO (+M) 4.27E+12 0.0 50600.0 ! Marinov 1995 LOW / 8.91E+16 0.0 49200.0 / ! Marinov 1995 CHOCHO (+M) = CO + CO + H2 (+M) 1.072E+14 0.0 55100.0 !(MARINOV94, SAITO:JPC 88, 1182 (1984) LOW / 2.57E+16 0.0 38400.0 / CH3+OH(+M) = CH3OH(+M) 5.65E+13 0.1 0.0 !Fagerstrom 1993 LOW/ 5.75E+41 -7.4 626.0 / ! (c) TROE / 0.025 1.0E-15 8000.0 3000.0/ H2O /16.0/ H2/2.0/ CO2/3.0/ CO/2.0/ C3H6 + H(+M) = IC3H7(+M) 5.70E+09 1.16 874.0 ! Seakins 1993 LOW / 1.64E+54 -11.1 9364.0 / ! Marinov 1996 TROE / 1.0 1.0E-15 260.0 3000.0 / H2O /5.0/ H2/2.0/ CO2/3.0/ CO/2.0/ C3H6 + H(+M) = NC3H7(+M) 1.33E+13 1.16 3260.7 ! Tsang 600cm-1 H.Wang LOW / 6.26E+38 -6.66 7000.0 / ! TROE / 1.0 1000.0 1310.0 48097.0 / H2O /6.0/ H2/2.0/ CO2/2.0/ CO/1.5/ NC3H7(+M) = C2H4 + CH3(+M) 1.23E+13 -0.1 30202.0 ! Bencsura 1992 LOW / 5.545E+49 -10.0 35766.0 / ! Bencsura 1992 A=max TROE / 2.17 1.0E-15 251.0 1185.0 / H2O /5.0/ H2/2.0/ CO2/3.0/ CO/2.0/ AC3H5+H(+M) <=> C3H6(+M) 3.70E+14 0.00 0.0 ! TS5 600cm-1 ! k_opt=1.85*ko WANG LOW / 1.33E+60 -12.00 5967.8 / TROE / 0.020 1096.6 1096.6 6859.5 / PC3H4 + OH (+M) => C3H4OH (+M) 2.290E+13 0.0 1808.0 !(idem C2H2/FULLE: BER.BUNSENGES.P.C. 101, 1433 (1997) LOW / 7.44E+26 -3.1 1808.0 / TROE /0.17 180.0 50000.0 12772.0 / SC4H9 (+M) = C3H6 + CH3 (+M) 2.268E+48 -10.53 45869.0 !(SLAGLE94 ) LOW /9.933E+51 -10.5 34989.0/ TROE / 0.371 1.0e-15 574.0 2539.0 / ! TROE /Fc=0.371 exp(-T/950) + 23.9 exp(-7616/T) format autre que chemkin / C2H3 + C2H2 (+M) = IC4H5 (+M) 1.000E+04 2.35 17900.0 !(94WAN/FRE ) LOW / 2.600E+38 -7.41 7500.0 / IC4H5 (+M) = C4H4 + H (+M) 1.000E+14 0.0 50000.0 !(92MIL/MEL) LOW / 2.000E+15 0.0 42000.0/ NC4H5 (+M) = C4H4 + H (+M) 1.000E+14 0.0 37000.0 !(92MILL/MEL) LOW / 1.000E+14 0.0 30000.0/ C2H2 + NC4H5 (+M) = C6H7C (+M) 4.800E+07 0.35 4700.0 !(94WANG/FRENK ) LOW / 5.200E+25 -4.21 4000.0/ IC4H3 (+M) = C4H2 + H (+M) 1.000E+14 0.0 55000.0 !(92MILL/MEL) LOW / 2.500E+15 0.0 48000.0/ NC4H3 (+M) = C4H2 + H (+M) 1.000E+14 0.0 36000.0 !(92MILL/MEL) LOW / 1.000E+14 0.0 30000.0/ !----------------------------------------------------------------------------------------------------------------- ! ! !--------------------------- P-Dependent rxnx: 10 Atm fits-------------------------------------------- CH3+ OH = CH2OH+ H 1.990E+19 -1.68 11157.0 !(DEAN,10BAR 87) CH3+ OH = CH3O+ H 9.950E+14 -0.82 16872.0 !(DEAN,10BAR 87) CH3+ OH = SCH2+ H2O 6.370E+18 -1.67 11141.0 !(DEAN,10BAR 87) CH3+ OH = CH2O+ H2 7.390E+14 -1.13 14551.0 !(DEAN,10BAR 87) ! C2H5+ O2 = C2H4+ HO2 1.010E+31 -5.81 15860.0 !(90BOZ/D,10BAR) C2H5+ O2 = C2H4O2H 2.370E+42 -9.65 16150.0 !(90BOZ/D,10BAR) C2H5+ O2 = CH3HCO+ OH 6.930E+17 -2.171 14020.0 !(90BOZ/D,10BAR) ! C2H3+ O2 = CH2HCO+ O 3.530E+17 -1.36 5580.0 !(BOZ/10BAR C2H3+ O2 = CH2O+ HCO 2.180E+25 -3.96 7043.0 !(BOZ/10BAR/1.7) C2H3+ O2 = CHOCHO+ H 7.780E+20 -2.94 5541.0 !(BOZ/DEAN93,10BAR) ! C2H2+ CH3 = PC3H4+ H 3.354E+06 1.863 14182.0 !(LIN94,10BAR*2) C2H2+ CH3 = AC3H5 2.747E+05 1.832 16691.0 !(LIN94,10BAR) C2H2+ CH3 = SC3H5 6.585E+41 -9.215 18137.0 !(LIN94,10BAR) ! AC3H4 = PC3H4 3.100E+65 -15.1 93814.0 !(KAKUMOTO,10BAR*2) DUPLICATE ! END !///////////////////////////////////////////////////////////////////////////////////////////// THERMOCHEMICAL DATA FILE THERM.DAT !///////////////////////////////////////////////////////////////////////////////////////////// THERMO 300.000 1000.000 5000.000 AR AR 10 00 00 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.43660000E+01 4 HE 0 00 00 00 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.91500000E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.91500000E+00 4 NE 0 00 00 00 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.33420000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.33420000E+01 4 N2 N 20 00 00 0G 300.00 5000.00 1000.00 1 0.29266400E+01 0.14879800E-02-0.56848000E-06 0.10097000E-09-0.67500000E-14 2 -0.92280000E+03 0.59810000E+01 0.32986800E+01 0.14082400E-02-0.39632200E-05 3 0.56415100E-08-0.24448500E-11-0.10209000E+04 0.39500000E+01 4 H H 10 00 00 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.25471600E+05-0.46000000E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.25471600E+05-0.46000000E+00 4 H2 H 20 00 00 0G 300.00 5000.00 1000.00 1 0.29914200E+01 0.70006000E-03-0.56340000E-07-0.92300000E-11 0.15800000E-14 2 -0.83500000E+03-0.13550000E+01 0.32981200E+01 0.82494000E-03-0.81430000E-06 3 -0.94750000E-10 0.41349000E-12-0.10125000E+04-0.32940000E+01 4 O O 10 00 00 0G 300.00 5000.00 1000.00 1 0.25420600E+01-0.27550000E-04-0.31000000E-08 0.45500000E-11-0.44000000E-15 2 0.29230800E+05 0.49200000E+01 0.29464300E+01-0.16381700E-02 0.24210300E-05 3 -0.16028400E-08 0.38907000E-12 0.29147600E+05 0.29640000E+01 4 O2 O 20 00 00 0G 300.00 5000.00 1000.00 1 0.36975800E+01 0.61352000E-03-0.12588000E-06 0.17750000E-10-0.11400000E-14 2 -0.12339000E+04 0.31890000E+01 0.32129400E+01 0.11274900E-02-0.57562000E-06 3 0.13138800E-08-0.87686000E-12-0.10052000E+04 0.60350000E+01 4 O3 O 30 00 00 0G 300.00 5000.00 1000.00 1 0.54293700E+01 0.18203800E-02-0.77056000E-06 0.14993000E-09-0.10760000E-13 2 0.15235300E+05-0.32660000E+01 0.24626100E+01 0.95827800E-02-0.70873600E-05 3 0.13633700E-08 0.29696000E-12 0.16061500E+05 0.12142000E+02 4 OH H 1O 10 00 0G 300.00 5000.00 1000.00 1 0.28827300E+01 0.10139700E-02-0.22769000E-06 0.21750000E-10-0.51000000E-15 2 0.38869000E+04 0.55957100E+01 0.36372700E+01 0.18509000E-03-0.16761600E-05 3 0.23872000E-08-0.84314000E-12 0.36068000E+04 0.13588600E+01 4 HO2 H 1O 20 00 0G 300.00 5000.00 1000.00 1 0.40721900E+01 0.21313000E-02-0.53081000E-06 0.61120000E-10-0.28400000E-14 2 -0.15800000E+03 0.34760000E+01 0.29799600E+01 0.49967000E-02-0.37910000E-05 3 0.23541900E-08-0.80890000E-12 0.17620000E+03 0.92230000E+01 4 H2O H 2O 10 00 0G 300.00 5000.00 1000.00 1 0.26721500E+01 0.30562900E-02-0.87303000E-06 0.12010000E-09-0.63900000E-14 2 -0.29899200E+05 0.68630000E+01 0.33868400E+01 0.34749800E-02-0.63547000E-05 3 0.69685800E-08-0.25065900E-11-0.30208100E+05 0.25900000E+01 4 H2O2 H 2O 20 00 0G 300.00 5000.00 1000.00 1 0.45731700E+01 0.43361400E-02-0.14746900E-05 0.23489000E-09-0.14320000E-13 2 -0.18007000E+05 0.50100000E+00 0.33887500E+01 0.65692300E-02-0.14850000E-06 3 -0.46258100E-08 0.24715100E-11-0.17663100E+05 0.67850000E+01 4 C C 10 00 00 0G 300.00 5000.00 1000.00 1 0.26020990E+01-0.17871001E-03 0.90870009E-07-0.11500002E-10 0.33000006E-15 2 0.85421500E+05 0.41950000E+01 0.24998580E+01 0.80860004E-04-0.26977003E-06 3 0.30407004E-09-0.11066002E-12 0.85458800E+05 0.47530000E+01 4 CH C 1H 10 00 0G 300.00 5000.00 1000.00 1 0.21962200E+01 0.23403800E-02-0.70582000E-06 0.90080000E-10-0.38600000E-14 2 0.70867200E+05 0.91780000E+01 0.32002000E+01 0.20728800E-02-0.51344300E-05 3 0.57338900E-08-0.19555300E-11 0.70452600E+05 0.33320000E+01 4 CH2 C 1H 20 00 0G 300.00 5000.00 1000.00 1 0.36364100E+01 0.19330600E-02-0.16870000E-06-0.10099000E-09 0.18080000E-13 2 0.45341300E+05 0.21565600E+01 0.37622400E+01 0.11598200E-02 0.24896000E-06 3 0.88008000E-09-0.73324000E-12 0.45367900E+05 0.17125800E+01 4 SCH2 C 1H 20 00 0G 300.00 4000.00 1000.00 1 0.35528886E+01 0.20667883E-02-0.19141160E-06-0.11046734E-09 0.20213496E-13 2 0.49849754E+05 0.16865700E+01 0.39712651E+01-0.16990888E-03 0.10253689E-05 3 0.24925508E-08-0.19812663E-11 0.49893676E+05 0.57532072E-01 4 CH3 C 1H 30 00 0G 300.00 5000.00 1000.00 1 0.28440500E+01 0.61379700E-02-0.22303500E-05 0.37852000E-09-0.24520000E-13 2 0.16437800E+05 0.54530000E+01 0.24304400E+01 0.11124100E-01-0.16802200E-04 3 0.16218290E-07-0.58649500E-11 0.16423800E+05 0.67900000E+01 4 CH4 C 1H 40 00 0G 300.00 5000.00 1000.00 1 0.16834800E+01 0.10237240E-01-0.38751300E-05 0.67856000E-09-0.45030000E-13 2 -0.10080800E+05 0.96230000E+01 0.77874000E+00 0.17476680E-01-0.27834090E-04 3 0.30497080E-07-0.12239310E-10-0.98252000E+04 0.13722000E+02 4 CH2O C 1H 2O 10 0G 300.00 5000.00 1000.00 1 0.29956100E+01 0.66813200E-02-0.26289500E-05 0.47372000E-09-0.32130000E-13 2 -0.15320400E+05 0.69130000E+01 0.16527300E+01 0.12631440E-01-0.18881680E-04 3 0.20500310E-07-0.84132400E-11-0.14865400E+05 0.13785000E+02 4 HCO C 1H 1O 10 0G 300.00 5000.00 1000.00 1 0.35572700E+01 0.33455700E-02-0.13350100E-05 0.24706000E-09-0.17140000E-13 2 0.39163000E+04 0.55520000E+01 0.28983300E+01 0.61991500E-02-0.96230800E-05 3 0.10898250E-07-0.45748900E-11 0.41599000E+04 0.89840000E+01 4 CH3O C 1H 3O 10 0G 300.00 5000.00 1000.00 1 0.37708000E+01 0.78715000E-02-0.26563800E-05 0.39444000E-09-0.21130000E-13 2 0.12780000E+03 0.29300000E+01 0.21062000E+01 0.72166000E-02 0.53384700E-05 3 -0.73776400E-08 0.20756100E-11 0.97860000E+03 0.13152000E+02 4 CH3OH C 1H 4O 10 0G 300.00 5000.00 1000.00 1 0.40290600E+01 0.93765900E-02-0.30502500E-05 0.43588000E-09-0.22250000E-13 2 -0.26157900E+05 0.23780000E+01 0.26601200E+01 0.73415100E-02 0.71700500E-05 3 -0.87931900E-08 0.23905700E-11-0.25353500E+05 0.11233000E+02 4 CH3OOH C 1H 4O 20 0G 300.00 5000.00 1000.00 1 0.63558220E+01 0.10316150E-01-0.39675750E-05 0.71864200E-09-0.49222980E-13 2 -0.18334290E+05-0.70832940E+01 0.62751190E+01-0.32302990E-02 0.38523100E-04 3 -0.44676590E-07 0.16482490E-10-0.17601460E+05-0.32258840E+01 4 CH2OOH C 1H 3O 20 0G 300.00 5000.00 1000.00 1 0.83057830E+01 0.76617990E-02-0.30818190E-05 0.57299220E-09-0.39911370E-13 2 0.32809750E+04-0.17489210E+02 0.45773490E+01 0.10796620E-01 0.10208940E-04 3 -0.21707600E-07 0.95435380E-11 0.46652030E+04 0.35167000E+01 4 CH3O2 C 1H 3O 20 0G 300.00 5000.00 1000.00 1 0.80089150E+01 0.54692410E-02-0.12433920E-05 0.14918130E-09-0.76185330E-14 2 -0.11378690E+04-0.16874040E+02 0.17353390E+01 0.22200340E-01-0.18841460E-04 3 0.95013140E-08-0.22172690E-11 0.74007890E+03 0.15965260E+02 4 CH3O2H C 1H 4O 20 0G 300.00 5000.00 1000.00 1 0.73164230E+01 0.92366200E-02-0.30210870E-05 0.46897720E-09-0.28359530E-13 2 -0.18810540E+05-0.11466670E+02 0.29100540E+01 0.19374380E-01-0.10636570E-04 3 0.23534770E-08-0.33023910E-13-0.17404750E+05 0.12014430E+02 4 CH2OH C 1H 3O 10 0G 300.00 5000.00 1000.00 1 0.55931360E+01 0.51505970E-02-0.16936900E-05 0.29188230E-09-0.19599160E-13 2 -0.32090820E+04-0.33917990E+01 0.63071990E+00 0.25225450E-01-0.34959170E-04 3 0.26393590E-07-0.79682540E-11-0.21312870E+04 0.20731850E+02 4 HCOO C 1H 1O 20 0G 300.00 5000.00 1000.00 1 0.50893790E+01 0.34082430E-02-0.67932270E-06 0.72842120E-10-0.33956420E-14 2 -0.21232110E+05-0.18100780E+01 0.12551940E+01 0.12876840E-01-0.76363890E-05 3 0.74512430E-09 0.64322430E-12-0.20110600E+05 0.18299720E+02 4 HCO2 C 1H 1O 20 0G 300.00 5000.00 1000.00 1 0.50893790E+01 0.34082430E-02-0.67932270E-06 0.72842120E-10-0.33956420E-14 2 -0.21332760E+05-0.18100780E+01 0.12551940E+01 0.12876840E-01-0.76363890E-05 3 0.74512430E-09 0.64322430E-12-0.20211250E+05 0.18299720E+02 4 HCOOH C 1H 2O 20 0G 300.00 5000.00 1000.00 1 0.45464590E+01 0.80251130E-02-0.30039660E-05 0.51283430E-09-0.33126420E-13 2 -0.47485980E+05 0.11247600E+01 0.14237810E+01 0.16171510E-01-0.96905950E-05 3 0.19028240E-08 0.23235070E-12-0.46608220E+05 0.17362680E+02 4 HCO3 C 1H 1O 30 0G 300.00 5000.00 1000.00 1 0.91176840E+01 0.27871830E-02-0.52462370E-06 0.53504280E-10-0.23907250E-14 2 -0.43973150E+05-0.19574780E+02 0.26673050E+01 0.21311320E-01-0.20434550E-04 3 0.98506450E-08-0.19626470E-11-0.42205430E+05 0.13638040E+02 4 HCO3H C 1H 2O 30 0G 300.00 5000.00 1000.00 1 0.85022780E+01 0.67543840E-02-0.26766570E-05 0.49413330E-09-0.34278630E-13 2 -0.69682190E+05-0.16151440E+02 0.41700850E+01 0.15797880E-01-0.44609940E-05 3 -0.66219210E-08 0.41548100E-11-0.68335760E+05 0.69477160E+01 4 HOCH2O2 C 1H 3O 30 0G 300.00 5000.00 1000.00 1 0.13824260E+02-0.50597400E-03-0.18944690E-07 0.35089550E-12-0.60736120E-16 2 -0.26182230E+05-0.46559970E+02-0.26815720E+00 0.31712970E-01-0.26662260E-04 3 0.10512690E-07-0.19942480E-11-0.21547420E+05 0.28884170E+02 4 HOCH2O C 1H 3O 20 0G 300.00 5000.00 1000.00 1 0.11469110E+02-0.69553890E-03-0.22531220E-07-0.28898290E-11 0.13803180E-15 2 -0.24688950E+05-0.37277840E+02-0.16707700E+01 0.27714680E-01-0.22964200E-04 3 0.10139530E-07-0.24694330E-11-0.20148640E+05 0.33786450E+02 4 CO C 1O 10 00 0G 300.00 5000.00 1000.00 1 0.30250800E+01 0.14426900E-02-0.56308000E-06 0.10186000E-09-0.69100000E-14 2 -0.14268300E+05 0.61080000E+01 0.32624500E+01 0.15119400E-02-0.38817500E-05 3 0.55819400E-08-0.24749500E-11-0.14310500E+05 0.48490000E+01 4 CO2 C 1O 20 00 0G 300.00 5000.00 1000.00 1 0.44536200E+01 0.31401700E-02-0.12784100E-05 0.23940000E-09-0.16690000E-13 2 -0.48967000E+05-0.95500000E+00 0.22757200E+01 0.99220700E-02-0.10409110E-04 3 0.68666900E-08-0.21172800E-11-0.48373100E+05 0.10188000E+02 4 C2 C 20 00 00 0G 300.00 5000.00 1000.00 1 0.04135978E+02 0.06531618E-03 0.01837099E-05-0.05295085E-09 0.04712137E-13 2 0.09967272E+06 0.07472923E+01 0.06996045E+02-0.07400601E-01 0.03234703E-04 3 0.04802535E-07-0.03295917E-10 0.09897487E+06-0.13862268E+02 4 C2H C 2H 10 00 0G 300.00 5000.00 1000.00 1 0.44276900E+01 0.22162700E-02-0.60490000E-06 0.98830000E-10-0.73500000E-14 2 0.65904100E+05-0.11990000E+01 0.30506700E+01 0.60516700E-02-0.49566300E-05 3 0.28041600E-08-0.81933000E-12 0.66300100E+05 0.59540000E+01 4 CHOCO C 2H 1O 20 0G 300.00 5000.00 1000.00 1 0.83591970E+01 0.44947090E-02-0.19879570E-05 0.38903890E-09-0.27935380E-13 2 -0.12406730E+05-0.16767200E+02 0.76697390E+01-0.12908030E-01 0.59528090E-04 3 -0.69600430E-07 0.26537680E-10-0.11337010E+05-0.86714600E+01 4 C2H2 C 2H 20 00 0G 300.00 5000.00 1000.00 1 0.44367700E+01 0.53760400E-02-0.19128200E-05 0.32864000E-09-0.21570000E-13 2 0.25667700E+05-0.28000000E+01 0.20135600E+01 0.15190450E-01-0.16163190E-04 3 0.90789900E-08-0.19127500E-11 0.26124400E+05 0.88050000E+01 4 C2H3 C 2H 30 00 0G 300.00 5000.00 1000.00 1 0.36476530E+01 0.80337780E-02-0.27644990E-05 0.47530900E-09-0.31644080E-13 2 0.34468830E+05 0.47227800E+01 0.21388110E+01 0.87182220E-02 0.38589800E-05 3 -0.93659150E-08 0.40104980E-11 0.35079500E+05 0.13419180E+02 4 C2H3a C 2H 30 00 0G 300.00 5000.00 1000.00 1 0.47025310E+01 0.72642283E-02-0.25801992E-05 0.41319944E-09-0.24591492E-13 2 0.34029675E+05-0.14293714E+01 0.30019602E+01 0.30304354E-02 0.24444315E-04 3 -0.35810242E-07 0.15108700E-10 0.34868173E+05 0.93304495E+01 0.36050230E+05 4 C2H4 C 2H 40 00 0G 300.00 5000.00 1000.00 1 0.35284200E+01 0.11485180E-01-0.44183900E-05 0.78446000E-09-0.52670000E-13 2 0.44283000E+04 0.22300000E+01-0.86149000E+00 0.27961630E-01-0.33886770E-04 3 0.27851520E-07-0.97378800E-11 0.55730000E+04 0.24211000E+02 4 C2H5 C 2H 50 00 0G 300.00 5000.00 1000.00 1 0.48006880E+01 0.11840990E-01-0.43387180E-05 0.76998280E-09-0.52209560E-13 2 0.11659760E+05-0.26758340E+01 0.16082670E+00 0.20782800E-01-0.45551160E-05 3 -0.81019190E-08 0.47341460E-11 0.13161560E+05 0.22302300E+02 4 C2H6 C 2H 60 00 0G 300.00 5000.00 1000.00 1 0.48259400E+01 0.13840430E-01-0.45572600E-05 0.67250000E-09-0.35980000E-13 2 -0.12717800E+05-0.52400000E+01 0.14625400E+01 0.15494670E-01 0.57805100E-05 3 -0.12578320E-07 0.45862700E-11-0.11239200E+05 0.14432000E+02 4 C2H5O2 C 2H 5O 20 00 300.00 5000.00 1000.00 1 0.78275410E+01 0.15347060E-01-0.58108700E-05 0.10465070E-08-0.71520540E-13 2 -0.45527100E+04-0.12726800E+02 0.39390180E+01 0.13991490E-01 0.21720800E-04 3 -0.36137480E-07 0.14824910E-10-0.28469040E+04 0.10394470E+02 4 C2H5O2H C 2H 6O 20 00 300.00 5000.00 1000.00 1 0.80339280E+01 0.16041040E-01-0.53102230E-05 0.83135020E-09-0.50566160E-13 2 -0.23744280E+05-0.12495050E+02 0.16176240E+01 0.33931170E-01-0.21139560E-04 3 0.47931750E-08 0.33383000E-12-0.22063940E+05 0.20435030E+02 4 C2H5O C 2H 5O 10 0G 300.00 3000.00 1000.00 1 0.82803660E+01 0.91463810E-02-0.22402960E-05 0.28244350E-09-0.14824760E-13 2 -0.58126360E+04-0.19420590E+02-0.58062490E+00 0.31632470E-01-0.23934690E-04 3 0.10487340E-07-0.21510210E-11-0.30872100E+04 0.27282480E+02 4 PC2H5O C 2H 5O 10 0G 300.00 3000.00 1000.00 1 0.88886820E+01 0.78479200E-02-0.17513550E-05 0.20706460E-09-0.10460970E-13 2 -0.73362840E+04-0.19581200E+02-0.25759500E+00 0.37653530E-01-0.43723260E-04 3 0.30313860E-07-0.87933510E-11-0.48723010E+04 0.26939510E+02 4 SC2H5O C 2H 5O 10 0G 300.00 3000.00 1000.00 1 0.81326890E+01 0.86081640E-02-0.19969600E-05 0.24286680E-09-0.12495630E-13 2 -0.11171890E+05-0.15292790E+02 0.17558480E+01 0.24310770E-01-0.16843840E-04 3 0.71160800E-08-0.13366870E-11-0.91508620E+04 0.18517670E+02 4 C2H5OH C 2H 6O 10 0G 300.00 5000.0 1000.00 1 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2 -0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3 -0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01 4 C2H4O C 2H 4O 10 0G 300.00 5000.00 1000.00 1 0.59249200E+01 0.11120710E-01-0.37434100E-05 0.55414000E-09-0.29550000E-13 2 -0.93028000E+04-0.93790000E+01-0.24174000E+00 0.20761100E-01 0.21481200E-05 3 -0.16948160E-07 0.81075800E-11-0.71720000E+04 0.24432000E+02 4 OC2H4 C 2H 4O 10 0G 300.00 5000.00 1000.00 1 0.59249200E+01 0.11120710E-01-0.37434100E-05 0.55414000E-09-0.29550000E-13 2 -0.93028000E+04-0.93790000E+01-0.24174000E+00 0.20761100E-01 0.21481200E-05 3 -0.16948160E-07 0.81075800E-11-0.71720000E+04 0.24432000E+02 4 C2H3O C 2H 3O 10 0G 300.00 5000.00 1000.00 1 0.68198430E+01 0.69081690E-02-0.17474870E-05 0.22633760E-09-0.12139680E-13 2 0.11202610E+05-0.11666060E+02-0.98890220E+00 0.31173100E-01-0.32435250E-04 3 0.19570140E-07-0.51187710E-11 0.13293520E+05 0.28182510E+02 0.62295550E+01 4 C2H3OC C 2H 3O 10 0G 300.00 5000.00 1000.00 1 0.68198430E+01 0.69081690E-02-0.17474870E-05 0.22633760E-09-0.12139680E-13 2 0.11202610E+05-0.11666060E+02-0.98890220E+00 0.31173100E-01-0.32435250E-04 3 0.19570140E-07-0.51187710E-11 0.13293520E+05 0.28182510E+02 0.62295550E+01 4 CH3HCO C 2H 4O 10 0G 300.00 5000.00 1000.00 1 0.42557860E+01 0.13486030E-01-0.49183420E-05 0.82515040E-09-0.52694340E-13 2 -0.22167350E+05 0.29626580E+01 0.26969110E+01 0.12334280E-01 0.56746450E-05 3 -0.10870700E-07 0.37648250E-11-0.21403140E+05 0.12530480E+02 4 CCH3OD C 2H 3O 10 0G 300.00 5000.00 1000.00 1 0.62295550E+01 0.82943900E-02-0.30010100E-05 0.53019390E-09-0.35889510E-13 2 0.49284210E+04-0.74315770E+01 0.22223530E+01 0.18691160E-01-0.11548170E-04 3 0.18288890E-08 0.82301300E-12 0.60898410E+04 0.13478390E+02 4 CH2CO C 2H 2O 10 0G 300.00 5000.00 1000.00 1 0.60388200E+01 0.58048400E-02-0.19209500E-05 0.27945000E-09-0.14590000E-13 2 -0.85834000E+04-0.76580000E+01 0.29749700E+01 0.12118710E-01-0.23450500E-05 3 -0.64666800E-08 0.39056500E-11-0.76326000E+04 0.86740000E+01 4 CHOCHO C 2H 2O 20 0G 300.00 5000.00 1000.00 1 0.80213250E+01 0.75729310E-02-0.31166720E-05 0.58645500E-09-0.41132260E-13 2 -0.28750050E+05-0.16247820E+02 0.33600290E+01 0.12559770E-01 0.10569420E-04 3 -0.24503780E-07 0.11037460E-10-0.27087360E+05 0.97151500E+01 4 CH2HCO C 2H 3O 10 0G 300.00 5000.00 1000.00 1 0.62296160E+01 0.82942530E-02-0.30009110E-05 0.53016450E-09-0.35879900E-13 2 -0.95927900E+03-0.66267480E+01 0.22223130E+01 0.18691380E-01-0.11548250E-04 3 0.18284110E-08 0.82339070E-12 0.20216150E+03 0.14283700E+02 4 CH3CO C 2H 3O 10 0G 300.00 5000.00 1000.00 1 0.51153110E+01 0.98613270E-02-0.39464200E-05 0.72974800E-09-0.50605210E-13 2 -0.35811130E+04-0.90078660E+00 0.63079430E+01-0.12387940E-01 0.58094930E-04 3 -0.63043300E-07 0.22737730E-10-0.29439700E+04-0.23500130E+01 4 HCCO C 2H 1O 10 0G 300.00 5000.00 1000.00 1 0.67580700E+01 0.20004000E-02-0.20276000E-06-0.10411000E-09 0.19650000E-13 2 0.19015100E+05-0.90710000E+01 0.50479700E+01 0.44534800E-02 0.22683000E-06 3 -0.14820900E-08 0.22507000E-12 0.19658900E+05 0.48200000E+00 4 C2H2OH C 2H 3N 0O 1G 300.00 5000.00 1000.00 1 0.47233350E+01 0.96207300E-02-0.36158930E-05 0.64574520E-09-0.43829560E-13 2 0.14488110E+05 0.29174630E+01 0.66247990E+01-0.92478740E-02 0.42942900E-04 3 -0.44577050E-07 0.15587310E-10 0.14680820E+05-0.34617090E+01 4 HCCOH C 2H 2O 10 0G 300.00 4000.00 1000.00 1 7.32832432E+00 3.33641609E-03-3.02470511E-07-1.78110637E-10 3.24516787E-14 2 7.59825781E+03-1.40121403E+01 3.89946532E+00 9.70107503E-03-3.11930933E-07 3 -5.53773250E-09 2.46573248E-12 8.70119043E+03 4.49187470E+00 4 C2O C 2O 10 00 0G 300.00 5000.00 1000.00 1 0.48498100E+01 0.29475900E-02-0.10907300E-05 0.17926000E-09-0.11160000E-13 2 0.32820600E+05-0.64500000E+00 0.33688500E+01 0.82418000E-02-0.87651500E-05 3 0.55692600E-08-0.15400100E-11 0.33170800E+05 0.67130000E+01 4 C2H3O2 C 2H 3O 20 0G 300.00 5000.00 1000.00 1 0.11096350E+02 0.31905870E-02-0.14601310E-05 0.29194710E-09-0.21285840E-13 2 0.10557890E+05-0.29778520E+02-0.11579990E+01 0.43818920E-01-0.49925210E-04 3 0.23237540E-07-0.28757850E-11 0.13487610E+05 0.31540830E+02 4 CYCCO2 C 2H 3O 20 0G 300.00 5000.00 1000.00 1 0.86625350E+01 0.10969930E-01-0.45776800E-05 0.86754420E-09-0.61103780E-13 2 0.18230580E+05-0.21867410E+02 0.31091190E+01 0.94184270E-02 0.35969750E-04 3 -0.55737220E-07 0.23101160E-10 0.20562680E+05 0.10849710E+02 4 CH2OCHO C 2H 3O 20 0G 300.00 5000.00 1000.00 1 0.61781010E+01 0.11995330E-01-0.45631450E-05 0.82314540E-09-0.56292920E-13 2 -0.14429410E+05-0.38584800E+01 0.39763260E+01 0.66432450E-02 0.25293080E-04 3 -0.35466750E-07 0.13931240E-10-0.13228700E+05 0.10374560E+02 4 C2H2O2H C 2H 3O 20 0G 300.00 5000.00 1000.00 1 0.87822050E+01 0.89992620E-02-0.33651870E-05 0.60391990E-09-0.41228800E-13 2 0.22229850E+05-0.15045050E+02 0.38520850E+01 0.21449990E-01-0.12632740E-04 3 0.69838780E-09 0.16112400E-11 0.23669680E+05 0.10749450E+02 4 C2H4O2H C 2H 5O 20 0G 300.00 5000.00 1000.00 1 0.91353040E+01 0.11853070E-01-0.36418600E-05 0.61121730E-09-0.40462160E-13 2 -0.15248430E+02-0.17537470E+02 0.69312110E+00 0.44846830E-01-0.56695650E-04 3 0.41299960E-07-0.12226990E-10 0.18797770E+04 0.23795920E+02 4 MECOO C 2H 3O 20 0G 300.00 5000.00 1000.00 1 0.81129720E+01 0.73693240E-02-0.17632810E-05 0.21898540E-09-0.11404450E-13 2 -0.28718350E+05-0.16925970E+02 0.69534270E+00 0.25714220E-01-0.16327970E-04 3 0.35145080E-08 0.32753600E-12-0.26509940E+05 0.22067400E+02 4 MECOOH C 2H 4O 20 0G 300.00 5000.00 1000.00 1 0.80064869E+01 0.12856044E-01-0.48697575E-05 0.80440143E-09-0.48353330E-13 2 -0.55868555E+05-0.17297928E+02 0.11682196E+01 0.22342462E-01 0.18119208E-05 3 -0.15536841E-07 0.69631271E-11-0.53317695E+05 0.20806107E+02 4 OCHCHO H 2C 2O 2 0G 300.000 3000.000 1000.00 1 0.49087462E+01 0.13182673E-01-0.71416730E-05 0.18461316E-08-0.18525858E-12 2 -0.27116386E+05 0.59148768E+00 0.25068862E+01 0.18899139E-01-0.10302623E-04 3 0.62607508E-09 0.88114253E-12-0.26427374E+05 0.13187043E+02 4 HCOOCH3 C 2H 4O 20 0G 300.00 5000.00 1000.00 1 0.65293950E+01 0.13690880E-01-0.48712490E-05 0.80277180E-09-0.50610280E-13 2 -0.45021240E+05-0.58936040E+01 0.85531940E+00 0.29057660E-01-0.18263180E-04 3 0.42703160E-08 0.17189620E-12-0.43477960E+05 0.23419240E+02 4 HCOOCH2 C 2H 3O 20 0G 300.00 5000.00 1000.00 1 0.84688990E+01 0.73640590E-02-0.17983670E-05 0.22659690E-09-0.11908970E-13 2 -0.24810740E+05-0.14210080E+02 0.11617780E-01 0.37900980E-01-0.45887110E-04 3 0.30573150E-07-0.83401430E-11-0.22846660E+05 0.27684740E+02 4 COOCH3 C 2H 3O 20 0G 300.00 5000.00 1000.00 1 0.76386100E+01 0.81027150E-02-0.20418820E-05 0.26388950E-09-0.14141370E-13 2 -0.24757140E+05-0.10011650E+02 0.12541050E+01 0.27352470E-01-0.24686700E-04 3 0.13231040E-07-0.31956130E-11-0.23054730E+05 0.22636580E+02 4 MEOCHO C 2H 4O 20 0G 300.00 5000.00 1000.00 1 0.65293950E+01 0.13690880E-01-0.48712490E-05 0.80277180E-09-0.50610280E-13 2 -0.45021240E+05-0.58936040E+01 0.85531940E+00 0.29057660E-01-0.18263180E-04 3 0.42703160E-08 0.17189620E-12-0.43477960E+05 0.23419240E+02 4 C3H C 3H 10 00 0G 300.00 5000.00 1000.00 1 0.41682900E+01 0.53355900E-02-0.17796120E-05 0.26075000E-09-0.13720000E-13 2 0.63058300E+05 0.57830000E+01 0.52461100E+01-0.86180000E-04 0.39655000E-05 3 0.73884000E-09-0.18929900E-11 0.63032700E+05 0.11970000E+01 4 C3H2 C 3H 20 00 0G 300.00 5000.00 1000.00 1 0.06530853E+02 0.05870316E-01-0.01720776E-04 0.02127498E-08-0.08291910E-13 2 0.05115213E+06-0.11227278E+02 0.02691077E+02 0.14803664E-01-0.03250551E-04 3 -0.08644363E-07 0.05284877E-10 0.05219072E+06 0.08757391E+02 4 C3H3 C 3H 30 00 0G 300.00 5000.00 1000.00 1 0.73698450E+01 0.77854710E-02-0.30216960E-05 0.55099410E-09-0.37929260E-13 2 0.38891950E+05-0.14110520E+02 0.56629250E+01 0.43052760E-02 0.18210260E-04 3 -0.25694770E-07 0.10163000E-10 0.39782900E+05-0.32569600E+01 4 C3H3O C 3H 3O 10 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.43660000E+01 4 PC3H4 C 3H 40 00 0G 300.00 5000.00 1000.00 1 0.60892310E+01 0.11866400E-01-0.46685320E-05 0.85588780E-09-0.59055250E-13 2 0.19466620E+05-0.93572010E+01 0.61101990E+01-0.67416390E-02 0.53216180E-04 3 -0.60988720E-07 0.22487930E-10 0.20406530E+05-0.48582320E+01 4 C3H4 C 3H 40 00 0G 300.00 5000.00 1000.00 1 0.63218080E+01 0.11755130E-01-0.46546710E-05 0.85713520E-09-0.59327540E-13 2 0.19990410E+05-0.11405800E+02 0.45453210E+01 0.45320690E-03 0.41642470E-04 3 -0.52550230E-07 0.20129320E-10 0.21299590E+05 0.17743890E+01 4 AC3H4 C 3H 40 00 0G 300.00 5000.00 1000.00 1 0.63218080E+01 0.11755130E-01-0.46546710E-05 0.85713520E-09-0.59327540E-13 2 0.19990410E+05-0.11405800E+02 0.45453210E+01 0.45320690E-03 0.41642470E-04 3 -0.52550230E-07 0.20129320E-10 0.21299590E+05 0.17743890E+01 4 C3H4C C 3H 40 00 0G 300.00 5000.00 1000.00 1 0.61261090E+01 0.12043280E-01-0.47918760E-05 0.88535230E-09-0.61421920E-13 2 0.30290680E+05-0.10595590E+02 0.18967960E+01 0.10842500E-01 0.25108410E-04 3 -0.40230090E-07 0.16583840E-10 0.32103440E+05 0.14413940E+02 4 AC3H5 C 3H 50 00 0G 300.00 4000.00 1000.00 1 0.09651539E+02 0.08075596E-01-0.07965424E-05-0.04650696E-08 0.08603281E-12 2 0.15300955E+05-0.02686773E+03 0.02276486E+02 0.01985564E+00 0.11238421E-05 3 -0.10145757E-07 0.03441342E-10 0.01789496E+06 0.13725151E+02 4 SC3H5 C 3H 50 00 0G 300.00 5000.00 1000.00 1 0.58477490E+01 0.13663110E-01-0.49967060E-05 0.88456350E-09-0.59866940E-13 2 0.28598090E+05-0.57165180E+01 0.24096770E+01 0.15250660E-01 0.10397290E-04 3 -0.22191280E-07 0.94724950E-11 0.29973540E+05 0.14057150E+02 4 TC3H5 C 3H 50 00 0G 300.00 4000.00 1000.00 1 0.09101018E+02 0.07964167E-01-0.07884945E-05-0.04562036E-08 0.08529212E-12 2 0.02670680E+06-0.02150559E+03 0.03385811E+02 0.14045337E-01 0.03204127E-04 3 -0.03824120E-07-0.09053742E-11 0.02909066E+06 0.11266487E+02 4 C3H4O C 3H 4O 10 0G 300.00 5000.00 1000.00 1 0.14131820E+02 0.21444260E-02-0.27709840E-06 0.19891710E-10-0.63146380E-15 2 -0.33371300E+04-0.53232480E+02-0.21515840E+00 0.27979760E-01-0.12622850E-04 3 0.52835150E-09 0.34674280E-12 0.20108400E+04 0.25954130E+02 4 C3H5O C 3H 5O 10 0G 300.00 5000.00 1000.00 1 0.69495180E+01 0.16078900E-01-0.59846810E-05 0.10683520E-08-0.72629020E-13 2 0.77492990E+04-0.94650390E+01 0.30699180E+01 0.15521440E-01 0.18818300E-04 3 -0.33019540E-07 0.13649340E-10 0.94175490E+04 0.13422390E+02 4 CDCCOOH C 3H 5O 20 0G 300.00 5000.00 1000.00 1 0.11249590E+02 0.14592560E-01-0.54967680E-05 0.98994090E-09-0.67723240E-13 2 0.17161850E+05-0.27176140E+02 0.27976180E+01 0.36353390E-01-0.22651190E-04 3 0.24948490E-08 0.22729320E-11 0.19607190E+05 0.16937590E+02 4 CCDCOOH C 3H 5O 20 0G 300.00 5000.00 1000.00 1 0.11249600E+02 0.14592530E-01-0.54967640E-05 0.98994050E-09-0.67717060E-13 2 0.16155410E+05-0.27176200E+02 0.27972030E+01 0.36356410E-01-0.22658960E-04 3 0.25033100E-08 0.22696270E-11 0.18600790E+05 0.16939340E+02 4 ACROL C 3H 4O 10 0G 300.00 5000.00 1000.00 1 0.68803410E+01 0.13655080E-01-0.53734420E-05 0.98568390E-09-0.68047410E-13 2 -0.12312170E+05-0.87491310E+01 0.60178160E+01-0.38976370E-02 0.54682330E-04 3 -0.65085770E-07 0.24362900E-10-0.11060200E+05 0.64990360E+00 4 C2H3CO C 3H 3O 10 0G 300.00 5000.00 1000.00 1 0.64432070E+01 0.14545680E-01-0.53850820E-05 0.91223820E-09-0.58607090E-13 2 0.55391400E+04-0.91177710E+01 0.80887340E+00 0.15190580E-01 0.12710790E-04 3 -0.17778580E-07 0.55069860E-11 0.83786520E+04 0.24948870E+02 4 C3H4OH C 3H 5O 10 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.91500000E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.91500000E+00 4 C2H5CO C 3H 5O 10 0G 300.0 5000.000 1000.00 1 0.30445698E+01 0.23236429E-01-0.86317936E-05 0.14799550E-08-0.96860829E-13 2 -0.61787211E+04 0.13122302E+02 0.67368294E+01-0.26945299E-02 0.49927017E-04 3 -0.50025808E-07 0.15011503E-10-0.65703366E+04-0.23398732E+01 4 C3H5O2 C 3H 5O 20 0G 300.00 5000.00 1000.00 1 0.96183440E+01 0.16762320E-01-0.65023250E-05 0.11852790E-08-0.81563690E-13 2 0.72637010E+04-0.21132920E+02 0.51837490E+01 0.12801920E-01 0.32780220E-04 3 -0.49966880E-07 0.20183050E-10 0.93194320E+04 0.58038670E+01 4 ACETON C 3H 6O 10 0G 300.00 5000.00 1000.00 1 0.71878250E+01 0.18464550E-01-0.72521530E-05 0.13286210E-08-0.91637530E-13 2 -0.29813800E+05-0.12554260E+02 0.63581780E+01-0.63833030E-02 0.75267000E-04 3 -0.88612330E-07 0.33007670E-10-0.28201230E+05-0.15294940E+01 4 CCCDOOH C 3H 5O 20 0G 300.00 5000.00 1000.00 1 0.10926620E+02 0.14688880E-01-0.54649910E-05 0.97882090E-09-0.66760330E-13 2 0.51341590E+04-0.26191720E+02 0.18207470E+01 0.40619110E-01-0.31863270E-04 3 0.11221350E-07-0.73537360E-12 0.76474430E+04 0.20731340E+02 4 OCCCOD C 3H 5O 20 0G 300.00 5000.00 1000.00 1 0.88812540E+01 0.16556510E-01-0.61004520E-05 0.10844660E-08-0.73570560E-13 2 -0.18278910E+05-0.16185250E+02 0.39249690E+01 0.21432970E-01 0.82038650E-05 3 -0.23914540E-07 0.10700940E-10-0.16434110E+05 0.11662310E+02 4 CCOOCD C 3H 5O 20 0G 300.00 5000.00 1000.00 1 0.11475840E+02 0.15313750E-01-0.60172050E-05 0.11045030E-08-0.76324170E-13 2 0.15100420E+05-0.29096640E+02 0.68833870E+01 0.12321440E-01 0.31468190E-04 3 -0.48691580E-07 0.19819130E-10 0.17163830E+05-0.14986820E+01 4 YCCCDOO C 3H 5O 20 0G 300.00 5000.00 1000.00 1 0.90236900E+01 0.18660440E-01-0.73708760E-05 0.13566490E-08-0.93901050E-13 2 0.27708260E+04-0.21270090E+02 0.18680880E+01 0.21106650E-01 0.28912280E-04 3 -0.52600550E-07 0.22289540E-10 0.56215520E+04 0.19961140E+02 4 CDYCCOO C 3H 5O 20 0G 300.00 5000.00 1000.00 1 0.10032580E+02 0.18165170E-01-0.72193290E-05 0.13323060E-08-0.92340710E-13 2 0.14894440E+05-0.27207940E+02 0.57221310E+01 0.69766480E-02 0.54450570E-04 3 -0.74043330E-07 0.29112380E-10 0.17245490E+05 0.74522300E+00 4 YCCDCOO C 3H 5O 20 0G 300.00 5000.00 1000.00 1 0.68375050E+01 0.21141910E-01-0.83343480E-05 0.15313210E-08-0.10584310E-12 2 0.51026170E+04-0.83016880E+01 0.21939550E+01 0.82658640E-02 0.60477980E-04 3 -0.82044740E-07 0.32177500E-10 0.76840960E+04 0.22032550E+02 4 C3H4O2H C 3H 5O 20 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.43660000E+01 4 C3H6 C 3H 60 00 0G 300.00 5000.00 1000.00 1 0.67213974E+01 0.14931757E-01-0.49652353E-05 0.72510753E-09-0.38001476E-13 2 -0.92453149E+03-0.12155617E+02 0.14575157E+01 0.21142263E-01 0.40468012E-05 3 -0.16319003E-07 0.70475153E-11 0.10740208E+04 0.17399460E+02 4 C3H6O C 3H 6O 10 0G 300.00 5000.00 1000.00 1 0.87072600E+01 0.15987650E-01-0.53762800E-05 0.79422000E-09-0.42210000E-13 2 -0.69370000E+04-0.22579000E+02 0.48379000E+00 0.28574700E-01 0.28022400E-05 3 -0.22371520E-07 0.10581540E-10-0.40666000E+04 0.22616000E+02 4 OC3H6 C 3H 6O 10 0G 300.00 5000.00 1000.00 1 0.87072600E+01 0.15987650E-01-0.53762800E-05 0.79422000E-09-0.42210000E-13 2 -0.69370000E+04-0.22579000E+02 0.48379000E+00 0.28574700E-01 0.28022400E-05 3 -0.22371520E-07 0.10581540E-10-0.40666000E+04 0.22616000E+02 4 C2H5HCO C 3H 6O 10 0G 300.00 5000.00 1000.00 1 0.24289017E+02 0.34006648E-01-0.11722408E-04 0.17729298E-08-0.96812532E-13 2 0.10287000E+05-0.10802374E+03-0.40739527E+01 0.86973310E-01-0.42353613E-05 3 -0.64564460E-07 0.34150169E-10 0.19405965E+05 0.44741348E+02 4 ETHCO C 3H 6O 10 0G 300.00 5000.00 1000.00 1 0.71325390E+01 0.17380270E-01-0.56517960E-05 0.95008120E-09-0.62569350E-13 2 -0.25893300E+05-0.10088250E+02 0.22954440E+01 0.28693820E-01-0.12605540E-04 3 -0.64800510E-09 0.20128090E-11-0.24410610E+05 0.15502390E+02 4 OXETAN C 3H 6O 1 0G 300.00 5000.00 1000.00 1 0.88240924E+01 0.27857309E-02 0.12226227E-04-0.32987121E-08 0.25680945E-12 2 -0.12836680E+05-0.19638899E+02-0.11087750E+01 0.24207901E-01 0.25376282E-04 3 -0.54511280E-07 0.27089100E-10-0.10561565E+05 0.31340504E+02 4 NC3H7 C 3H 70 00 0G 300.00 5000.00 1000.00 1 0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2 0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3 -0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4 IC3H7 C 3H 70 00 0G 300.00 5000.00 1000.00 1 0.65294638E+01 0.17193288E-01-0.57153220E-05 0.83408080E-09-0.43663532E-13 2 0.77179102E+04-0.91399021E+01 0.14461584E+01 0.20988975E-01 0.77172672E-05 3 -0.18481391E-07 0.71269024E-11 0.98206094E+04 0.20108200E+02 4 C3H8 C 3H 80 00 0G 300.00 5000.00 1000.00 1 0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2 -0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3 -0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4 IC3H8O C 3H 8O 10 0G 200.00 6000.0 1000.00 1 0.96426813e+01 0.20022483e-01-0.71195450e-05 0.11413813e-08-0.67993688e-13 2 -0.37484005e+05-0.25634465e+02 0.43079906e+01 0.10250203e-01 0.61984404e-04 3 -0.90329571e-07 0.37405980e-10-0.34924881e+05 0.75584028e+01 4 OXETY C 3H 5O 1 0G 300.00 5000.00 1000.00 1 0.19500940E+02 0.79459030E-04 0.72807870E-08-0.18792370E-11 0.15724090E-15 2 0.10853650E+04-0.85635330E+02 0.49276200E-01 0.27191420E-01-0.74165840E-05 3 0.22809140E-08-0.25163760E-11 0.93882740E+04 0.25200140E+02 4 CH2COCH3 C 3H 5O 10 0G 300.000 5000.000 1397.000 1 9.36897209E+00 1.22997793E-02-4.12628159E-06 6.32381255E-10-3.63615838E-14 2 -6.17202097E+03-2.23749809E+01 1.21848187E+00 2.93457259E-02-1.67440015E-05 3 4.37355537E-09-3.61335278E-13-3.16882010E+03 2.20602429E+01 4 ETCHO 3H 6O 1 0G 273.150 5000.000 1000.00 1 0.33137982E+01 0.26619606E-01-0.10475596E-04 0.18815334E-08-0.12761310E-12 2 -0.25459603E+05 0.96608447E+01 0.76044596E+01-0.86403564E-02 0.73930097E-04 3 -0.79687398E-07 0.28004927E-10-0.25489789E+05-0.67643691E+01-0.23097645E+05 4 C2H5CHO C 3H 6O 1 0G 273.150 5000.000 1000.00 1 0.33137982E+01 0.26619606E-01-0.10475596E-04 0.18815334E-08-0.12761310E-12 2 -0.25459603E+05 0.96608447E+01 0.76044596E+01-0.86403564E-02 0.73930097E-04 3 -0.79687398E-07 0.28004927E-10-0.25489789E+05-0.67643691E+01-0.23097645E+05 4 CH3CHCO C 3H 4O 10 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.43660000E+01 4 MECOOME C 3H 6O 20 0G 300.00 5000.00 1000.00 1 0.11434890E+02 0.14901040E-01-0.47444010E-05 0.72353310E-09-0.43273000E-13 2 -0.54300070E+05-0.31496560E+02 0.30189010E+01 0.33014050E-01-0.16337270E-04 3 0.19233340E-08 0.64533620E-12-0.51513970E+05 0.13750360E+02 4 MECOOMY C 3H 5O 20 0G 300.00 5000.00 1000.00 1 0.10605260E+02 0.13418740E-01-0.44515690E-05 0.76270010E-09-0.50913910E-13 2 -0.30939480E+05-0.24602820E+02 0.10868880E+01 0.48765460E-01-0.58356770E-04 3 0.40173970E-07-0.11385340E-10-0.28711990E+05 0.22450160E+02 4 MYCOOME C 3H 5O 20 0G 300.00 5000.00 1000.00 1 0.10497330E+02 0.14490690E-01-0.49763850E-05 0.86275350E-09-0.57907260E-13 2 -0.29509340E+05-0.25737280E+02 0.57142700E+00 0.49661250E-01-0.55828470E-04 3 0.36140660E-07-0.97283840E-11-0.27103400E+05 0.23742260E+02 4 C3O2 C 3O 20 00 0G 300.00 5000.00 1000.00 1 0.80989000E+01 0.55600400E-02-0.23122600E-05 0.43407000E-09-0.30360000E-13 2 -0.14214400E+05-0.15220000E+02 0.40181300E+01 0.18366610E-01-0.19071480E-04 3 0.11855870E-07-0.34187500E-11-0.13128200E+05 0.55820000E+01 4 C4 C 40 00 00 0G 300.00 5000.00 1000.00 1 0.06500180E+02 0.04228632E-01-0.01790717E-04 0.03404812E-08-0.02403978E-12 2 0.11434008E+06-0.11488894E+02 0.02343028E+02 0.16429811E-01-0.15279858E-04 3 0.07343826E-07-0.15822743E-11 0.11545384E+06 0.09826204E+02 4 C4H C 4H 10 00 0G 300.00 5000.00 1000.00 1 0.06242882E+02 0.06193682E-01-0.02085931E-04 0.03082203E-08-0.16364826E-13 2 0.07568019E+06-0.07210806E+02 0.05023247E+02 0.07092375E-01-0.06073762E-07 3 -0.02275752E-07 0.08086994E-11 0.07623812E+06-0.06942594E+00 4 H2C4O C 4H 2O 10 0G 300.00 5000.00 1000.00 1 0.82939720E+01 0.92993790E-02-0.37389950E-05 0.69422900E-09-0.48285830E-13 2 0.24080810E+05-0.17659360E+02 0.64205590E+01 0.65418440E-03 0.35099640E-04 3 -0.45154730E-07 0.17480640E-10 0.25287060E+05-0.45916500E+01 4 C4H2 C 4H 20 00 0G 300.00 5000.00 1000.00 1 0.09031407E+02 0.06047252E-01-0.01948788E-04 0.02754863E-08-0.13856080E-13 2 0.05294735E+06-0.02385067E+03 0.04005191E+02 0.01981000E+00-0.09865877E-04 3 -0.06635158E-07 0.06077413E-10 0.05424065E+06 0.01845736E+02 4 IC4H5O C 4H 5O 10 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.43660000E+01 4 IC4H5 C 4H 5 0 0G 300.00 5000.0 1000.0 01 0.90956680E+01 0.14777760E-01-0.60020560E-05 0.11199920E-08-0.78116340E-13 2 0.33138790E+05-0.19989900E+02 0.76222620E+01-0.78198420E-02 0.74335610E-04 3 -0.88638960E-07 0.33414190E-10 0.34873060E+05-0.58366290E+01 4 NC4H5 C 4H 5 0 0G 300.0 5000.0 1000.00 01 0.10014330E+02 0.14816500E-01-0.62390490E-05 0.11873550E-08-0.83812640E-13 2 0.38641150E+05-0.26894940E+02 0.86183830E+01-0.18673580E-01 0.10944920E-03 3 -0.12786270E-06 0.48163990E-10 0.40832320E+05-0.10651440E+02 4 C4H3 C 4H 30 00 0G 300.00 5000.00 1000.00 1 0.84874200E+01 0.86908900E-02-0.28544400E-05 0.41201000E-09-0.21300000E-13 2 0.47970600E+05-0.19019000E+02 0.35539700E+01 0.19461990E-01-0.48102500E-05 3 -0.97301200E-08 0.62390500E-11 0.49453900E+05 0.70830000E+01 4 NC4H3 C 4H 30 00 0G 300.00 5000.00 1000.00 1 0.91143560E+01 0.95471120E-02-0.38843590E-05 0.72623270E-09-0.50737070E-13 2 0.61621520E+05-0.21296650E+02 0.56986800E+01 0.60107180E-02 0.28706380E-04 3 -0.41907200E-07 0.16944030E-10 0.63201220E+05-0.49851380E+00 4 IC4H3 C 4H 30 00 0G 300.00 5000.00 1000.00 1 0.97570450E+01 0.88991060E-02-0.36321540E-05 0.67966640E-09-0.47498080E-13 2 0.52220940E+05-0.22567330E+02 0.92063570E+01-0.68412580E-02 0.49426770E-04 3 -0.57756540E-07 0.21620850E-10 0.53230880E+05-0.15490760E+02 4 FURYL C 4H 3O 10 0G 300.00 5000.00 1000.00 1 0.98586044E+01 0.12197057E-01-0.34666615E-05 0.49283305E-09-0.28464687E-13 2 -0.86370777E+04-0.29930892E+02-0.43155316E+01 0.51836239E-01-0.40436470E-04 3 0.12408720E-07-0.43958916E-12-0.48560102E+04 0.42957112E+02 4 C4H4 C 4H 40 00 0G 300.00 4000.00 1000.00 1 0.10697773E+02 0.06982014E-01-0.06567747E-05-0.03884517E-08 0.07200946E-12 2 0.03034803E+06-0.03128430E+03 0.03233893E+02 0.01865634E+00 0.12703205E-05 3 -0.09410096E-07 0.02956110E-10 0.03301097E+06 0.09922676E+02 4 FURAN C 4H 4O 10 0G 300.00 5000.00 1000.00 1 0.98586044E+01 0.12197057E-01-0.34666615E-05 0.49283305E-09-0.28464687E-13 2 -0.86370777E+04-0.29930892E+02-0.43155316E+01 0.51836239E-01-0.40436470E-04 3 0.12408720E-07-0.43958916E-12-0.48560102E+04 0.42957112E+02 4 LFURAN C 4H 4O 10 0G 300.00 5000.00 1000.00 1 0.98586044E+01 0.12197057E-01-0.34666615E-05 0.49283305E-09-0.28464687E-13 2 -0.86370777E+04-0.29930892E+02-0.43155316E+01 0.51836239E-01-0.40436470E-04 3 0.12408720E-07-0.43958916E-12-0.48560102E+04 0.42957112E+02 4 DHFY C 4H 5O 10 0G 300.00 5000.00 1000.00 1 0.98586044E+01 0.12197057E-01-0.34666615E-05 0.49283305E-09-0.28464687E-13 2 -0.86370777E+04-0.29930892E+02-0.43155316E+01 0.51836239E-01-0.40436470E-04 3 0.12408720E-07-0.43958916E-12-0.48560102E+04 0.42957112E+02 4 CH3CCCH3 C 4H 60 00 0G 300.00 5000.00 1000.00 1 0.80465800E+01 0.16485250E-01-0.55222300E-05 0.81236000E-09-0.42950000E-13 2 0.13701300E+05-0.18005000E+02 0.31971100E+01 0.20255920E-01 0.65101900E-05 3 -0.16584420E-07 0.64002800E-11 0.15715200E+05 0.98960000E+01 4 BUTYN2 C 4H 6 0 0G 300.000 5000.000 1 0.80465832E+01 0.16485251E-01-0.55222272E-05 0.81235929E-09-0.42950784E-13 2 0.13701305E+05-0.18017740E+02 0.31971083E+01 0.20255916E-01 0.65101922E-05 3 -0.16584423E-07 0.64002822E-11 0.15715203E+05 0.99088230E+01 0.17597979E+05 4 BUTYNE C 4H 60 00 0G 300.00 5000.00 1000.00 1 0.80387070E+01 0.16361490E-01-0.51950590E-05 0.87261840E-09-0.57617240E-13 2 0.16274420E+05-0.16772050E+02-0.57984030E+00 0.46665740E-01-0.48803730E-04 3 0.31088930E-07-0.83509690E-11 0.18381660E+05 0.26264080E+02 4 C4H6 C 4H 60 00 0G 300.00 3000.00 1000.00 1 0.98438620E+01 0.15445170E-01-0.57172000E-05 0.10145160E-08-0.68655930E-13 2 0.90772280E+04-0.28003430E+02 0.11107870E+02-0.63027940E-02 0.53619200E-04 3 -0.59145190E-07 0.21238630E-10 0.96868770E+04-0.29928690E+02 4 1,3C4H6 C 4H 60 00 0G 300.00 3000.00 1000.00 1 0.98438620E+01 0.15445170E-01-0.57172000E-05 0.10145160E-08-0.68655930E-13 2 0.90772280E+04-0.28003430E+02 0.11107870E+02-0.63027940E-02 0.53619200E-04 3 -0.59145190E-07 0.21238630E-10 0.96868770E+04-0.29928690E+02 4 1,2C4H6 C 4H 60 00 0G 300.00 3000.00 1000.00 1 0.1781557E+02 -0.4257502E-02 0.1051185E-04 -0.4473844E-08 0.5848138E-12 2 0.1267342E+05 -0.6983978E+02 0.1023467E+01 0.3495919E-01 -0.2200905E-04 3 0.6942272E-08 -0.7879187E-12 0.1811799E+05 0.1973750E+02 4 C4H612 C 4H 60 00 0G 300.00 3000.00 1000.00 1 0.1781557E+02 -0.4257502E-02 0.1051185E-04 -0.4473844E-08 0.5848138E-12 2 0.1267342E+05 -0.6983978E+02 0.1023467E+01 0.3495919E-01 -0.2200905E-04 3 0.6942272E-08 -0.7879187E-12 0.1811799E+05 0.1973750E+02 4 C4H6O C 4H 6O 10 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.43660000E+01 4 METACROL C 4H 6O 10 0G 300.00 3000.00 1000.00 1 0.38156020E+01 0.37071840E-01-0.17932810E-04 0.36718360E-08-0.27030160E-12 2 -0.16725130E+05 0.65665210E+01 0.25438820E+00 0.42555410E-01-0.19265040E-04 3 0.20434690E-08 0.61431930E-12-0.15231460E+05 0.26670690E+02 4 DHF C 4H 6O 10 0G 300.00 5000.00 1000.00 1 0.98586044E+01 0.12197057E-01-0.34666615E-05 0.49283305E-09-0.28464687E-13 2 -0.86370777E+04-0.29930892E+02-0.43155316E+01 0.51836239E-01-0.40436470E-04 3 0.12408720E-07-0.43958916E-12-0.48560102E+04 0.42957112E+02 4 MEALL C 4H 70 00 0G 300.00 3000.00 1000.00 1 0.5521420E+01 0.2683684E-01 -0.1286430E-04 0.3088640E-08 -0.3030856E-12 2 0.1198044E+05 -0.4495640E+01 -0.1080514E+01 0.4638686E-01 -0.3464697E-04 3 0.1401374E-07 -0.2395040E-11 0.1375538E+05 0.2933150E+02 4 NC4H7 C 4H 70 00 0G 298.150 5000.000 1000.00 1 0.11184356E+02 0.14457868E-01-0.44852630E-05 0.73693834E-09-0.48752824E-13 2 0.17987671E+05-0.32095703E+02 0.21544552E+01 0.21568453E-01 0.29077822E-04 3 -0.54719830E-07 0.23710092E-10 0.21387008E+05 0.18934394E+02 0.23147967E+05 4 C4H714 C 4H 70 00 0G 300.00 5000.00 1000.00 1 0.11184356E+02 0.14457868E-01-0.44852630E-05 0.73693834E-09-0.48752824E-13 2 0.17987671E+05-0.32095703E+02 0.21544552E+01 0.21568453E-01 0.29077822E-04 3 -0.54719830E-07 0.23710092E-10 0.21387008E+05 0.18934394E+02 0.23147967E+05 4 C4H71 C 4H 70 00 0G 300.00 3000.00 1000.00 1 0.11184356E+02 0.14457868E-01-0.44852630E-05 0.73693834E-09-0.48752824E-13 2 0.17987671E+05-0.32095703E+02 0.21544552E+01 0.21568453E-01 0.29077822E-04 3 -0.54719830E-07 0.23710092E-10 0.21387008E+05 0.18934394E+02 0.23147967E+05 4 C4H73 C 4H 70 00 0G 300.00 3000.00 1000.00 1 0.11184356E+02 0.14457868E-01-0.44852630E-05 0.73693834E-09-0.48752824E-13 2 0.17987671E+05-0.32095703E+02 0.21544552E+01 0.21568453E-01 0.29077822E-04 3 -0.54719830E-07 0.23710092E-10 0.21387008E+05 0.18934394E+02 0.23147967E+05 4 IC4H7 C 4H 70 00 0G 300.00 3000.00 1000.00 1 0.91749680E+01 0.18672980E-01-0.67359360E-05 0.11884610E-08-0.80369600E-13 2 0.10254610E+05-0.24345480E+02-0.44200080E+00 0.45216870E-01-0.32260950E-04 3 0.97245970E-08-0.18413410E-13 0.12961550E+05 0.25443950E+02 4 C4H7 C 4H 70 00 0G 300.00 5000.00 1000.00 1 0.90726580E+01 0.19002700E-01-0.72674410E-05 0.13161180E-08-0.90247280E-13 2 0.22918940E+05-0.20499380E+02 0.23094860E+01 0.24868840E-01 0.15258870E-04 3 -0.36490600E-07 0.16087190E-10 0.25456470E+05 0.17647550E+02 4 C4H72 C 4H 7O 00 0G 300.00 3000.00 1000.00 1 0.99486360E+01 0.14760870E-01-0.39666120E-05 0.53479450E-09-0.29359460E-13 2 0.23682940E+05-0.25465140E+02 0.44064050E+00 0.38392250E-01-0.26524710E-04 3 0.11399070E-07-0.24433790E-11 0.26661350E+05 0.24843520E+02 4 C4H7B2 C 4H 70 00 0G 300.00 5000.00 1000.00 1 0.83117750E+01 0.19515910E-01-0.73190580E-05 0.13114180E-08-0.89338780E-13 2 0.21676990E+05-0.15544530E+02 0.39242380E+01 0.16506070E-01 0.28181240E-04 3 -0.45229990E-07 0.18349140E-10 0.23683670E+05 0.10927370E+02 4 C4H7OC C 4H 7O 10 0G 300.00 5000.00 1000.00 1 0.10273430E+02 0.20794330E-01-0.81044830E-05 0.14819580E-08-0.10219510E-12 2 0.22499800E+04-0.27731380E+02 0.16315440E+01 0.29607480E-01 0.17006520E-04 3 -0.43282540E-07 0.19380030E-10 0.54096350E+04 0.20646920E+02 4 C4H7OB C 4H 7O 10 0G 300.00 5000.00 1000.00 1 0.11597050E+02 0.19187720E-01-0.74089450E-05 0.13509920E-08-0.93073870E-13 2 0.31756360E+04-0.35574140E+02-0.25068140E+01 0.58760400E-01-0.45826200E-04 3 0.14009760E-07 0.19657400E-12 0.70762860E+04 0.37195820E+02 4 C4H8 C 4H 80 00 0G 300.00 5000.00 1000.00 1 0.20535840E+01 0.34350500E-01-0.15883196E-04 0.33089660E-08-0.25361040E-12 2 -0.21397230E+04 0.15543201E+02 0.11811380E+01 0.30853380E-01 0.50865240E-05 3 -0.24654880E-07 0.11110192E-10-0.17904000E+04 0.21062470E+02 4 IC4H8 C 4H 80 00 0G 300.00 5000.00 1000.00 1 0.44609470E+01 0.29611487E-01-0.13077129E-04 0.26571934E-08-0.20134713E-12 2 -0.50066758E+04 0.10671549E+01 0.26471405E+01 0.25902957E-01 0.81985354E-05 3 -0.22193259E-07 0.88958580E-11-0.40373069E+04 0.12676388E+02 4 THFY C 4H 7O 10 0G 300.00 5000.00 1000.00 1 0.23589290E+02 0.24338830E-02-0.22306370E-06 0.13532890E-10-0.47705350E-15 2 -0.12303320E+05-0.10576420E+03 0.28071410E+00 0.49791630E-01-0.32111020E-04 3 0.94758750E-08-0.16228340E-11-0.40854090E+04 0.21083470E+02 4 THF C 4H 8O 10 0G 300.00 5000.00 1000.00 1 0.10771800E+02 0.23065270E-01-0.79605700E-05 0.13811490E-08-0.92662440E-13 2 -0.27308140E+05-0.36564090E+02-0.38336800E+01 0.72861670E-01-0.76643770E-04 3 0.46678350E-07-0.11897600E-10-0.23669760E+05 0.36724370E+02 4 2MEPRAL C 4H 8O 10 0G 300.00 5000.00 1000.00 1 0.10151960E+02 0.23504560E-01-0.91125790E-05 0.16598370E-08-0.11414680E-12 2 -0.30982760E+05-0.24897940E+02 0.52899470E+01 0.11734300E-01 0.57115020E-04 3 -0.79192970E-07 0.31143350E-10-0.28349770E+05 0.64807050E+01 4 BMEPRAL C 4H 8O 10 0G 300.00 5000.00 1000.00 1 0.10151960E+02 0.23504560E-01-0.91125790E-05 0.16598370E-08-0.11414680E-12 2 -0.30982760E+05-0.24897940E+02 0.52899470E+01 0.11734300E-01 0.57115020E-04 3 -0.79192970E-07 0.31143350E-10-0.28349770E+05 0.64807050E+01 4 C4H8O C 4H 8O 10 0G 300.00 5000.00 1000.00 1 0.11236290E+02 0.22227950E-01-0.85810350E-05 0.15630450E-08-0.10758900E-12 2 -0.21367730E+05-0.35455990E+02-0.15911200E+01 0.50798940E-01-0.20149310E-04 3 -0.12146500E-07 0.94266570E-11-0.17449170E+05 0.32552090E+02 4 BUTNONE C 4H 8O 10 0G 300.00 5000.00 1000.00 1 0.86767520E+01 0.23725880E-01-0.77201980E-05 0.12985240E-08-0.85532000E-13 2 -0.32952550E+05-0.16961040E+02 0.16637580E+01 0.40966540E-01-0.20361220E-04 3 0.16736920E-08 0.19526550E-11-0.30847630E+05 0.19928260E+02 4 IC4H7OH C 4H 8O 10 0G 300.00 5000.00 1000.00 1 0.10134310E+02 0.22646620E-01-0.84833900E-05 0.15189400E-08-0.10342870E-12 2 -0.23398280E+05-0.23899560E+02 0.50638890E+01 0.19101460E-01 0.32792860E-04 3 -0.52587920E-07 0.21342780E-10-0.21076540E+05 0.67068120E+01 4 IC4H8OH C 4H 9O 10 0G 300.00 5000.00 1000.00 1 0.10868620E+02 0.24340020E-01-0.90667820E-05 0.16207160E-08-0.11030540E-12 2 -0.19491030E+05-0.26508240E+02 0.25118960E+01 0.34879090E-01 0.80395270E-05 3 -0.33207060E-07 0.15428810E-10-0.16506820E+05 0.19850210E+02 4 T2C4H8 C 4H 80 00 0G 300.00 5000.00 1000.00 1 0.82797676E+00 0.35864539E-01-0.16634498E-04 0.34732759E-08-0.26657398E-12 2 -0.30521033E+04 0.21342545E+02 0.12594252E+01 0.27808424E-01 0.87013932E-05 3 -0.24402205E-07 0.98977710E-11-0.29647742E+04 0.20501129E+02 4 C2C4H8 C 4H 80 00 0G 300.00 5000.00 1000.00 1 0.78306820E+01 0.22235800E-01-0.81724150E-05 0.14497050E-08-0.98197430E-13 2 -0.57222290E+04-0.17109110E+02 0.28161200E+01 0.21483640E-01 0.23849340E-04 3 -0.42454030E-07 0.17550510E-10-0.35593090E+04 0.12493960E+02 4 PC4H9 C 4H 90 00 0G 300.00 5000.000 1000.00 1 0.12769430E+02 0.16519420E-01-0.44004610E-05 0.58990900E-09-0.32281330E-13 2 0.31377070E+04-0.41493730E+02-0.11734560E+01 0.55818960E-01-0.51105060E-04 3 0.29930240E-07-0.80191690E-11 0.72613200E+04 0.31089690E+02 4 SC4H9 C 4H 90 00 0G 300.00 5000.000 1000.00 1 0.94282923E+01 0.21911845E-01-0.72831863E-05 0.10622090E-08-0.55580591E-13 2 0.36300923E+04-0.22419800E+02 0.69567555E+00 0.33100396E-01 0.63189173E-05 3 -0.27052078E-07 0.12000780E-10 0.68517148E+04 0.26270721E+02 4 TC4H9 C 4H 90 00 0G 300.00 5000.000 1000.00 1 0.90709925E+01 0.22472441E-01-0.75462058E-05 0.11124330E-08-0.58946771E-13 2 0.82343457E+03-0.23632431E+02 0.31227112E+01 0.25226224E-01 0.11214444E-04 3 -0.22687910E-07 0.81753137E-11 0.34445190E+04 0.11197623E+02 4 IC4H9 C 4H 90 00 0G 300.00 5000.000 1000.00 1 0.90892484E+01 0.24142553E-01-0.90926191E-05 0.15645149E-08-0.10112622E-12 2 0.37805772E+04-0.22806785E+02-0.17234362E+01 0.56100048E-01-0.50882003E-04 3 0.32521537E-07-0.10413575E-10 0.68675433E+04 0.33080896E+02 4 NC4H10 C 4H 100 00 0G 300.00 5000.00 1000.00 1 0.10526500E+02 0.23627250E-01-0.78760100E-05 0.11502000E-08-0.60250000E-13 2 -0.20519300E+05-0.32140000E+02 0.15223400E+01 0.34286840E-01 0.81006600E-05 3 -0.29214870E-07 0.12672840E-10-0.17125800E+05 0.18349000E+02 4 IC4H10 C 4H 100 00 0G 300.00 5000.00 1000.00 1 0.10845600E+02 0.23333850E-01-0.77793900E-05 0.11375800E-08-0.59640000E-13 2 -0.21725700E+05-0.35869000E+02 0.50705000E+00 0.38149780E-01 0.46916200E-05 3 -0.29491600E-07 0.13621290E-10-0.18031000E+05 0.21285000E+02 4 C3H6CHO C 4H 7O 1 0G 300.000 5000.000 1390.000 1 1.16740729E+01 1.81688007E-02-6.05616246E-06 9.18261738E-10-5.22895127E-14 2 4.93612239E+02-3.36621545E+01 1.18691634E+00 4.22677538E-02-2.75255240E-05 3 9.79693511E-09-1.49192288E-12 4.21744784E+03 2.28722455E+01 4 C3H5CO C 4H 5O 10 0G 300.000 5000.000 1397.000 1 9.36897209E+00 1.22997793E-02-4.12628159E-06 6.32381255E-10-3.63615838E-14 2 -6.17202097E+03-2.23749809E+01 1.21848187E+00 2.93457259E-02-1.67440015E-05 3 4.37355537E-09-3.61335278E-13-3.16882010E+03 2.20602429E+01 4 C4H512 C 4H 50 00 0G 300.00 3000.00 1000.00 1 0.40734210E+01 0.24907370E-01-0.13229540E-04 0.34159060E-08-0.34874460E-12 2 0.33975420E+05 0.43252930E+01-0.19509230E+01 0.53281440E-01-0.65306770E-04 3 0.46994220E-07-0.14204880E-10 0.35048460E+05 0.32542460E+02 0.36346100E+05 4 2MEPRYL C 4H 7O 10 0G 300.00 5000.00 1000.00 1 0.10273430E+02 0.20794330E-01-0.81044830E-05 0.14819580E-08-0.10219510E-12 2 0.22499800E+04-0.27731380E+02 0.16315440E+01 0.29607480E-01 0.17006520E-04 3 -0.43282540E-07 0.19380030E-10 0.54096350E+04 0.20646920E+02 4 BMEPRYL C 4H 7O 10 0G 300.00 5000.00 1000.00 1 0.40527920E+01 0.27875960E-01-0.96009000E-05 0.15472700E-08-0.96096580E-13 2 -0.10140100E+05 0.98522260E+01-0.15898810E+01 0.51536370E-01-0.40853490E-04 3 0.17683930E-07-0.30057420E-11-0.93623300E+04 0.36144840E+02 4 MEPRYL C 4H 7O 10 0G 300.00 5000.00 1000.00 1 0.10273430E+02 0.20794330E-01-0.81044830E-05 0.14819580E-08-0.10219510E-12 2 0.22499800E+04-0.27731380E+02 0.16315440E+01 0.29607480E-01 0.17006520E-04 3 -0.43282540E-07 0.19380030E-10 0.54096350E+04 0.20646920E+02 4 C4H8O2H C 4H 9O 2 0G 300.000 5000.000 1391.000 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.43660000E+01 4 O2IC4OH C 4H 9O 3 0G 300.000 5000.000 1391.000 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.43660000E+01 4 C4H7O2H C 4H 8O 2 0G 300.000 5000.000 1391.000 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.43660000E+01 4 C4H7O2 C 4H 7O 20 0G 300.00 5000.00 1000.00 1 0.12321530E+02 0.21402070E-01-0.79943230E-05 0.14318630E-08-0.97599820E-13 2 0.73847370E+03-0.33784260E+02 0.36710520E+01 0.36457210E-01-0.31355700E-05 3 -0.20942530E-07 0.11013370E-10 0.36132010E+04 0.13167000E+02 4 C4H6OH C 4H 7O 1 0G 300.000 5000.000 1391.000 1 1.49294832E+01 1.70345659E-02-5.87444179E-06 9.16878755E-10-5.33866280E-14 2 -3.18492951E+04-4.67675924E+01 1.86102984E+00 5.01482853E-02-3.97660123E-05 3 1.73532963E-08-3.16620701E-12-2.74426211E+04 2.27135204E+01 4 C4H6OHb C 4H 7O 10 0G 300.00 5000.00 1000.00 1 0.10356620E+02 0.19413930E-01-0.62931360E-05 0.10675170E-08-0.70872000E-13 2 -0.65610430E+04-0.25776970E+02-0.16437110E+01 0.63084990E-01-0.71556350E-04 3 0.47958070E-07-0.13368940E-10-0.37048470E+04 0.33773300E+02 4 O2C4H8OH C 4H 9O 30 0G 300.00 5000.00 1000.00 1 0.14968830E+02 0.27050490E-01-0.10191190E-04 0.18328720E-08-0.12521300E-12 2 -0.36472860E+05-0.44508900E+02 0.36367750E+01 0.46419250E-01-0.25465130E-05 3 -0.29000660E-07 0.15026940E-10-0.32695450E+05 0.17068900E+02 4 O2C4H9O C 4H 9O 30 0G 300.00 5000.00 1000.00 1 0.14968830E+02 0.27050490E-01-0.10191190E-04 0.18328720E-08-0.12521300E-12 2 -0.36472860E+05-0.44508900E+02 0.36367750E+01 0.46419250E-01-0.25465130E-05 3 -0.29000660E-07 0.15026940E-10-0.32695450E+05 0.17068900E+02 4 IC4H7O C 4H 7O 1 0G 300.000 5000.000 1390.000 1 1.16740729E+01 1.81688007E-02-6.05616246E-06 9.18261738E-10-5.22895127E-14 2 4.93612239E+02-3.36621545E+01 1.18691634E+00 4.22677538E-02-2.75255240E-05 3 9.79693511E-09-1.49192288E-12 4.21744784E+03 2.28722455E+01 4 C4H7O C 4H 7O 1 0G 300.000 5000.000 1390.000 1 -0.13085730E+02 0.58325150E-01-0.25254530E-04 0.47775550E-08-0.33194150E-12 2 0.11295830E+05 0.10417030E+03-0.36958640E+01 0.64157820E-01-0.57505160E-04 3 0.23262420E-07-0.18917710E-11 0.54305790E+04 0.43828400E+02 4 IC4H6O2H C 4H 7O 20 0G 300.00 5000.00 1000.00 1 0.72100940E+01 0.31991310E-01-0.12582620E-04 0.22982930E-08-0.15797890E-12 2 0.10390780E+04-0.64875360E+01 0.20926920E+02-0.66048230E-01 0.20386340E-03 3 -0.19528710E-06 0.65304170E-10 0.49727460E+03-0.61927220E+02 4 C4H10O2 C 4H 10O 20 0G 300.00 5000.00 1000.00 1 0.25170900E+01 0.45931320E-01-0.18563440E-04 0.33450730E-08-0.22447790E-12 2 -0.44490090E+05 0.19195610E+02 0.75258710E+00 0.59923540E-01-0.36609170E-04 3 0.76435880E-08 0.12362500E-11-0.45073230E+05 0.24616980E+02 4 ETCOOME C 4H 8O 20 0G 300.00 5000.00 1000.00 1 -0.10647460E+02 0.61569000E-01-0.27476790E-04 0.53106320E-08-0.37474650E-12 2 -0.48579260E+05 0.94343610E+02-0.10572010E+01 0.61542860E-01-0.46598020E-04 3 0.13330000E-07 0.10285380E-11-0.54068210E+05 0.34659260E+02 4 MECOOET C 4H 8O 20 0G 300.00 5000.00 1000.00 1 0.13457410E+02 0.20446770E-01-0.65594600E-05 0.10045890E-08-0.60197620E-13 2 -0.59430240E+05-0.41812840E+02 0.12074300E+01 0.49118310E-01-0.27925550E-04 3 0.54595620E-08 0.41921560E-12-0.55603630E+05 0.23213650E+02 4 OC4H6 C 4H 6O 10 0G 300.00 5000.00 1000.00 1 0.22456690E+02-0.31382880E-02 0.37449240E-05-0.97529660E-09 0.80986270E-13 2 -0.18993180E+05-0.93100920E+02 0.28180410E+01 0.31063560E-01-0.10727810E-04 3 -0.13454390E-08 0.47401960E-12-0.11617290E+05 0.15617700E+02 4 C4H5O C 4H 5O 10 0G 300.00 5000.00 1000.00 1 0.98741220E+01 0.16024210E-01-0.50865670E-05 0.77408690E-09-0.46231360E-13 2 0.88303990E+04-0.10636820E+02 0.88201550E+00 0.40041880E-01-0.24724830E-04 3 0.41598020E-08 0.11702480E-11 0.11270030E+05 0.35847220E+02 4 HOC4H6 C 4H 7O 10 0G 300.00 5000.00 1000.00 1 0.10610400E+02 0.17761390E-01-0.51479730E-05 0.73525370E-09-0.42104080E-13 2 -0.76044290E+04-0.25888690E+02 0.58910820E+00 0.44971440E-01-0.32455210E-04 3 0.13392720E-07-0.25772260E-11-0.47430910E+04 0.26194140E+02 4 C4H6O2H C 4H 7O 20 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.43660000E+01 4 C4H4O C 4H 4O 10 0G 300.00 5000.00 1000.00 1 0.95622100E+01 0.18357260E-01-0.73843870E-05 0.13726610E-08-0.95581110E-13 2 -0.27256590E+04-0.28622530E+02 0.11296920E-01 0.28646280E-01 0.19574870E-04 3 -0.48074430E-07 0.21654150E-10 0.70615460E+03 0.24629120E+02 4 C5H5 C 5H 5 0 0G 200.000 6000.00 1000.00 1 0.10844072E+02 0.15392831E-01-0.55630422E-05 0.90189440E-09-0.54156619E-13 2 0.26950886E+05-0.35254983E+02-0.95902849E+00 0.31396777E-01 0.26724050E-04 3 -0.68942183E-07 0.33301983E-10 0.30779441E+05 0.29072780E+02 4 14C5H5O C 5H 5O 1 0G 200.000 6000.00 1000.00 1 0.12711510E+02 0.16650171E-01-0.60741189E-05 0.99090150E-09-0.59758183E-13 2 0.66172961E+04-0.43161680E+02 0.45438248E-01 0.33871750E-01 0.25637288E-04 3 -0.67844135E-07 0.32508364E-10 0.10797244E+05 0.26058142E+02 4 13C5H5O C 5H 5O 1 0G 200.000 6000.00 1000.00 1 0.12606535E+02 0.16747067E-01-0.61097587E-05 0.99674576E-09-0.60111834E-13 2 0.14114657E+04-0.42604911E+02 0.23043601E+00 0.32322572E-01 0.28900908E-04 3 -0.70680613E-07 0.33407174E-10 0.55554724E+04 0.25330946E+02 4 C5H5O13 C 5H 5O 1 0G 200.000 6000.00 1000.00 1 0.12606535E+02 0.16747067E-01-0.61097587E-05 0.99674576E-09-0.60111834E-13 2 0.14114657E+04-0.42604911E+02 0.23043601E+00 0.32322572E-01 0.28900908E-04 3 -0.70680613E-07 0.33407174E-10 0.55554724E+04 0.25330946E+02 4 C5H6C C 5H 6 0 0G 200.000 6000.00 1000.00 1 0.99757848E+01 0.18905543E-01-0.68411461E-05 0.11099340E-08-0.66680236E-13 2 0.11081693E+05-0.32209454E+02 0.86108957E+00 0.14804031E-01 0.72108895E-04 3 -0.11338055E-06 0.48689972E-10 0.14801755E+05 0.21353453E+02 4 CPD C 5H 6 0 0G 200.000 6000.00 1000.00 1 0.99757848E+01 0.18905543E-01-0.68411461E-05 0.11099340E-08-0.66680236E-13 2 0.11081693E+05-0.32209454E+02 0.86108957E+00 0.14804031E-01 0.72108895E-04 3 -0.11338055E-06 0.48689972E-10 0.14801755E+05 0.21353453E+02 4 C5H8C C 5H 80 00 0G 200.000 5000.000 1000.00 1 0.77244792E+01 0.28322316E-01-0.11545236E-04 0.21540815E-08-0.15054178E-12 2 -0.78261573E+03-0.19769698E+02 0.26898140E+01 0.20954550E-02 0.11303687E-03 3 -0.15408070E-06 0.62763658E-10 0.23139663E+04 0.15294056E+02 0.39328836E+04 4 CYC5H8 C 5H 80 00 0G 200.000 5000.000 1000.00 1 0.77244792E+01 0.28322316E-01-0.11545236E-04 0.21540815E-08-0.15054178E-12 2 -0.78261573E+03-0.19769698E+02 0.26898140E+01 0.20954550E-02 0.11303687E-03 3 -0.15408070E-06 0.62763658E-10 0.23139663E+04 0.15294056E+02 0.39328836E+04 4 ISOPY C 5H 70 00 0G 300.00 5000.00 1000.00 1 0.10834560E+02 0.20144030E-01-0.78064030E-05 0.14220630E-08-0.97821490E-13 2 0.33047980E+05-0.28380240E+02 0.60308380E+01 0.13099690E-01 0.43335010E-04 3 -0.63177220E-07 0.25208120E-10 0.35415370E+05 0.14829280E+01 4 ISOPE C 5H 80 00 0G 300.00 5000.00 1000.00 1 0.11847440E+02 0.21077490E-01-0.75629260E-05 0.13340700E-08-0.90289560E-13 2 0.35829570E+04-0.37841320E+02-0.26532330E+01 0.69199530E-01-0.71369600E-04 3 0.41371130E-07-0.99420400E-11 0.72526010E+04 0.35224370E+02 4 C5H813 C 5H 80 00 0G 300.00 5000.00 1000.00 1 0.11111070E+02 0.21904440E-01-0.79576330E-05 0.14096580E-08-0.95583170E-13 2 0.39057420E+04-0.33442260E+02-0.17544870E+01 0.59932510E-01-0.49869920E-04 3 0.21066050E-07-0.30022020E-11 0.73952550E+04 0.32532450E+02 4 DHP C 5H 8O 10 0G 300.00 5000.00 1000.00 1 0.13194934E+02 0.29686076E-01-0.11181511E-04 0.19599388E-08-0.13057603E-12 2 -0.33510327E+05-0.49486514E+02-0.56123960E+01 0.96754751E-01-0.11576165E-03 3 0.83446868E-07-0.25479016E-10-0.28679331E+05 0.44826119E+02 4 3ME2B1 C 5H 90 00 0G 300.00 5000.00 1000.00 1 0.10958480E+02 0.24627890E-01-0.89067730E-05 0.15715180E-08-0.10622250E-12 2 0.68037210E+04-0.32528290E+02 0.62891630E+00 0.48140260E-01-0.20775400E-04 3 -0.58691480E-08 0.60202500E-11 0.99681790E+04 0.22196320E+02 4 CME2B1 C 5H 90 00 0G 300.00 5000.00 1000.00 1 0.10958480E+02 0.24627890E-01-0.89067730E-05 0.15715180E-08-0.10622250E-12 2 0.68037210E+04-0.32528290E+02 0.62891630E+00 0.48140260E-01-0.20775400E-04 3 -0.58691480E-08 0.60202500E-11 0.99681790E+04 0.22196320E+02 4 2ME2B1 C 5H 90 00 0G 300.00 5000.00 1000.00 1 0.11081470E+02 0.24562060E-01-0.89195490E-05 0.15769500E-08-0.10672820E-12 2 0.67510090E+04-0.33052090E+02 0.46992280E+00 0.48974820E-01-0.21876810E-04 3 -0.52841100E-08 0.59103880E-11 0.99871140E+04 0.23098530E+02 4 2ME1B3 C 5H 90 00 0G 300.00 5000.00 1000.00 1 0.11520130E+02 0.24385190E-01-0.89613010E-05 0.15936050E-08-0.10821860E-12 2 0.53636610E+04-0.34724970E+02 0.93027210E-02 0.51747270E-01-0.25575300E-04 3 -0.32720760E-08 0.55202140E-11 0.88221860E+04 0.25948710E+02 4 BME2B1 C 5H 90 00 0G 300.00 5000.00 1000.00 1 0.11081470E+02 0.24562060E-01-0.89195490E-05 0.15769500E-08-0.10672820E-12 2 0.67510090E+04-0.33052090E+02 0.46992280E+00 0.48974820E-01-0.21876810E-04 3 -0.52841100E-08 0.59103880E-11 0.99871140E+04 0.23098530E+02 4 BME1B3 C 5H 90 00 0G 300.00 5000.00 1000.00 1 0.11520130E+02 0.24385190E-01-0.89613010E-05 0.15936050E-08-0.10821860E-12 2 0.53636610E+04-0.34724970E+02 0.93027210E-02 0.51747270E-01-0.25575300E-04 3 -0.32720760E-08 0.55202140E-11 0.88221860E+04 0.25948710E+02 4 C5H913 C 5H 90 00 0G 300.00 5000.00 1000.00 1 0.11281250E+02 0.24692410E-01-0.91339800E-05 0.16293790E-08-0.11083700E-12 2 0.71404790E+04-0.32842090E+02-0.62834060E+00 0.52674990E-01-0.25201420E-04 3 -0.46990540E-08 0.62120370E-11 0.10732130E+05 0.30006350E+02 4 C5H911 C 5H 90 00 0G 300.00 5000.00 1000.00 1 0.13705730E+02 0.18582760E-01-0.51383140E-05 0.70910480E-09-0.39653520E-13 2 0.20013520E+05-0.44697850E+02-0.56099670E+00 0.55861020E-01-0.43174220E-04 3 0.20314560E-07-0.46176200E-11 0.24333980E+05 0.30202250E+02 4 C5H912 C 5H 90 00 0G 300.00 5000.00 1000.00 1 0.11281250E+02 0.24692410E-01-0.91339800E-05 0.16293790E-08-0.11083700E-12 2 0.71404790E+04-0.32842090E+02-0.62834060E+00 0.52674990E-01-0.25201420E-04 3 -0.46990540E-08 0.62120370E-11 0.10732130E+05 0.30006350E+02 4 C5H924 C 5H 90 00 0G 300.00 5000.00 1000.00 1 0.10808840E+02 0.25114660E-01-0.93133430E-05 0.16620690E-08-0.11304350E-12 2 0.56809360E+04-0.30597490E+02 0.76094960E+00 0.43405570E-01-0.63094280E-05 3 -0.21376010E-07 0.11678100E-10 0.89833620E+04 0.23749610E+02 4 C5H915 C 5H 90 00 0G 300.00 5000.00 1000.00 1 0.14239400E+02 0.18068190E-01-0.49482890E-05 0.67665280E-09-0.37522090E-13 2 0.15201320E+05-0.47084900E+02-0.13380710E+01 0.62585920E-01-0.56987660E-04 3 0.31840700E-07-0.80973840E-11 0.19687340E+05 0.33649340E+02 4 AC5H10 C 5H 100 00 0G 300.00 5000.00 1000.00 1 0.10905840E+02 0.27208970E-01-0.10094680E-04 0.18014950E-08-0.12253040E-12 2 -0.81454860E+04-0.30998870E+02 0.74360350E+00 0.43579020E-01-0.44063640E-06 3 -0.28553800E-07 0.14370910E-10-0.46961500E+04 0.24497380E+02 4 BC5H10 C 5H 100 00 0G 300.00 5000.00 1000.00 1 0.98119420E+01 0.28230630E-01-0.10398820E-04 0.18491130E-08-0.12550520E-12 2 -0.90727670E+04-0.25715310E+02-0.29836710E+00 0.44263500E-01-0.98045260E-07 3 -0.29020110E-07 0.14520380E-10-0.56243540E+04 0.29569240E+02 4 2ME1BU C 5H 100 00 0G 300.00 5000.00 1000.00 1 0.10937200E+02 0.27185350E-01-0.99662410E-05 0.17682290E-08-0.11985660E-12 2 -0.98058280E+04-0.31743770E+02 0.12745540E+01 0.43041050E-01-0.18687710E-05 3 -0.25785700E-07 0.13143540E-10-0.65343850E+04 0.20967770E+02 4 2ME2BU C 5H 100 00 0G 300.00 5000.00 1000.00 1 0.97319670E+01 0.28282620E-01-0.10345010E-04 0.18318230E-08-0.12399620E-12 2 -0.10264160E+05-0.25249020E+02 0.20328180E+01 0.34178470E-01 0.16926160E-04 3 -0.42233620E-07 0.18473590E-10-0.73064760E+04 0.18442470E+02 4 BME1BU C 5H 100 00 0G 300.00 5000.00 1000.00 1 0.10937200E+02 0.27185350E-01-0.99662410E-05 0.17682290E-08-0.11985660E-12 2 -0.98058280E+04-0.31743770E+02 0.12745540E+01 0.43041050E-01-0.18687710E-05 3 -0.25785700E-07 0.13143540E-10-0.65343850E+04 0.20967770E+02 4 BME2BU C 5H 100 00 0G 300.00 5000.00 1000.00 1 0.97319670E+01 0.28282620E-01-0.10345010E-04 0.18318230E-08-0.12399620E-12 2 -0.10264160E+05-0.25249020E+02 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1000.00 1 0.12277190E+02 0.16780420E-01-0.56138240E-05 0.96459140E-09-0.64457560E-13 2 0.60185760E+05-0.36456350E+02 0.56243680E+00 0.59775300E-01-0.70340440E-04 3 0.47716590E-07-0.13369990E-10 0.62951720E+05 0.21577100E+02 4 HEX1245 C 6H 6N 00 0G 300.00 5000.00 1000.00 1 0.13680730E+02 0.17633680E-01-0.64842380E-05 0.11584110E-08-0.79005510E-13 2 0.41745620E+05-0.45718590E+02-0.23343600E+01 0.75090900E-01-0.90310510E-04 3 0.59606520E-07-0.16142980E-10 0.45574960E+05 0.33898930E+02 4 LC6H7 C 6H 70 00 0G 300.00 5000.00 1000.00 1 0.15205269E+02 0.18199687E-01-0.66854326E-05 0.11332271E-08-0.72557760E-13 2 0.40205851E+05-0.52131317E+02-0.94505332E+00 0.61726701E-01-0.45130311E-04 3 -0.10687764E-07 0.14281131E-11 0.44718857E+05 0.31566567E+02 4 C6H515 C 6H 50 00 0G 200.00 6000.00 1000.00 1 0.13411768E+02 0.14720221E-01-0.50817705E-05 0.79886354E-09-0.46950844E-13 2 0.58503716E+05-0.41652032E+02 0.77929707E+00 0.54372126E-01-0.47873814E-04 3 0.16187164E-07 0.33735744E-12 0.61650312E+05 0.22128592E+02 4 FULVENE C 6H 60 00 0G 300.00 5000.00 1000.00 1 0.15787670E+02 0.16826830E-01-0.66372550E-05 0.12271550E-08-0.85353240E-13 2 0.20113410E+05-0.61938640E+02-0.12269980E+02 0.12863210E+00-0.18798700E-03 3 0.14034520E-06-0.41601280E-10 0.26242020E+05 0.74752650E+02 4 MC6H6 C 6H 60 00 0G 300.00 5000.00 1000.00 1 0.15515180E+02 0.16867690E-01-0.63937470E-05 0.11632720E-08-0.80233420E-13 2 0.33817290E+05-0.60215590E+02-0.14330940E+02 0.14341690E+00-0.22435460E-03 3 0.17716070E-06-0.54820030E-10 0.39991000E+05 0.83404450E+02 4 4ME13PE C 6H 100 00 0G 300.00 5000.00 1000.00 1 0.13707140E+02 0.27097110E-01-0.98423160E-05 0.17425080E-08-0.11808960E-12 2 -0.15279530E+04-0.46325620E+02-0.11478740E+01 0.69022370E-01-0.52040370E-04 3 0.17794250E-07-0.10420280E-11 0.26023080E+04 0.30343360E+02 4 2ME13PE C 6H 10N 00 0G 300.00 5000.00 1000.00 1 0.13780500E+02 0.26880800E-01-0.97249700E-05 0.17192290E-08-0.11642810E-12 2 -0.13850270E+04-0.46826890E+02-0.16258080E+01 0.72243760E-01-0.59430510E-04 3 0.24788380E-07-0.34366890E-11 0.28050920E+04 0.32226320E+02 4 2ME2PE4 C 6H 110 00 0G 300.00 5000.00 1000.00 1 0.13336770E+02 0.30356710E-01-0.11190900E-04 0.19917310E-08-0.13529090E-12 2 0.42955280E+03-0.43127740E+02 0.13644400E+01 0.52697560E-01-0.93923390E-05 3 -0.23485240E-07 0.13174620E-10 0.43392120E+04 0.21498940E+02 4 BME2PE4 C 6H 110 00 0G 300.00 5000.00 1000.00 1 0.13336770E+02 0.30356710E-01-0.11190900E-04 0.19917310E-08-0.13529090E-12 2 0.42955280E+03-0.43127740E+02 0.13644400E+01 0.52697560E-01-0.93923390E-05 3 -0.23485240E-07 0.13174620E-10 0.43392120E+04 0.21498940E+02 4 AC6H12 C 6H 120 00 0G 300.00 5000.00 1000.00 1 0.13320610E+02 0.32725850E-01-0.12185100E-04 0.21781690E-08-0.14824680E-12 2 -0.11824840E+05-0.42239490E+02 0.10385690E+01 0.51867220E-01 0.16112120E-05 3 -0.36903960E-07 0.18278240E-10-0.76270130E+04 0.24983080E+02 4 AC6H13 C 6H 130 00 0G 300.00 5000.00 1000.00 1 0.14460660E+02 0.33725680E-01-0.12572320E-04 0.22495180E-08-0.15323800E-12 2 -0.32318620E+04-0.46648700E+02 0.60229630E+00 0.58936520E-01-0.82398050E-05 3 -0.29852830E-07 0.16264130E-10 0.13190360E+04 0.28300840E+02 4 BC6H13 C 6H 130 00 0G 300.00 5000.00 1000.00 1 0.13654400E+02 0.34454200E-01-0.12680500E-04 0.22541880E-08-0.15297030E-12 2 -0.34424540E+04-0.40912200E+02 0.12842880E+01 0.54429240E-01-0.12286470E-05 3 -0.34250390E-07 0.17294810E-10 0.75943970E+03 0.26642760E+02 4 CC6H13 C 6H 130 00 0G 300.00 5000.00 1000.00 1 0.18621920E+02 0.24911520E-01-0.68681720E-05 0.94495470E-09-0.52683770E-13 2 -0.51170230E+04-0.69174640E+02-0.17466440E+01 0.81867340E-01-0.74301960E-04 3 0.43594630E-07-0.11843740E-10 0.94735310E+03 0.37018690E+02 4 C6H11 C 6H 110 00 0G 300.00 5000.00 1000.00 1 0.13667340E+02 0.30060450E-01-0.11036640E-04 0.19622130E-08-0.13323190E-12 2 0.35089340E+04-0.43762900E+02-0.12800450E+01 0.67519220E-01-0.38621560E-04 3 0.20751530E-08 0.48273630E-11 0.79015610E+04 0.34545890E+02 4 C6H1116 C 6H 110 00 0G 300.00 5000.00 1000.00 1 0.17076340E+02 0.22671950E-01-0.63895440E-05 0.89470780E-09-0.50568520E-13 2 0.11361890E+05-0.60549350E+02-0.16492270E+01 0.75181060E-01-0.65979160E-04 3 0.35487100E-07-0.88287520E-11 0.16803640E+05 0.36751710E+02 4 C6H10O4 C 6H 10O 40 0G 300.00 5000.00 1000.00 1 -0.26440200E+02 0.11102030E+00-0.52346490E-04 0.10522770E-07-0.76418030E-12 2 -0.84424950E+05 0.19355570E+03-0.19641390E+01 0.99037840E-01-0.83264520E-04 3 0.26456500E-07 0.13654880E-11-0.97013140E+05 0.46078870E+02 4 PHCH2 C 7H 70 00 0G 200.000 6000.000 1000.0 1 0.14043980E+02 0.23493873E-01-0.85375367E-05 0.13890841E-08-0.83614420E-13 2 0.18564203E+05-0.51665589E+02 0.48111540E+00 0.38512832E-01 0.32861492E-04 3 -0.76972721E-07 0.35423068E-10 0.23307027E+05 0.23548820E+02 4 TOLUEN C 7H 80 00 0G 200.000 6000.00 1000.00 1 0.12940034E+02 0.26691287E-01-0.96838505E-05 0.15738629E-08-0.94663601E-13 2 -0.69764908E+03-0.46728785E+02 0.16152663E+01 0.21099438E-01 0.85366018E-04 3 -0.13261066E-06 0.55956604E-10 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0.88874500E-01-0.64136170E-04 3 0.18769960E-07 0.35035780E-12 0.22655250E+04 0.41538190E+02 4 24DM3PE2 C 7H 130 00 0G 300.00 5000.00 1000.00 1 0.15030950E+02 0.36774070E-01-0.13626750E-04 0.24287890E-08-0.16502960E-12 2 -0.60348940E+04-0.52631880E+02 0.40751940E+01 0.46120910E-01 0.22532960E-04 3 -0.57741870E-07 0.25454840E-10-0.18870980E+04 0.92730470E+01 4 BDDM3PE2 C 7H 130 00 0G 300.00 5000.00 1000.00 1 0.15030950E+02 0.36774070E-01-0.13626750E-04 0.24287890E-08-0.16502960E-12 2 -0.60348940E+04-0.52631880E+02 0.40751940E+01 0.46120910E-01 0.22532960E-04 3 -0.57741870E-07 0.25454840E-10-0.18870980E+04 0.92730470E+01 4 24DM24PE C 7H 120 00 0G 300.00 5000.00 1000.00 1 0.16353260E+02 0.32059620E-01-0.11567620E-04 0.20419730E-08-0.13816000E-12 2 -0.68000330E+04-0.59600690E+02-0.11148740E+01 0.82205620E-01-0.63969850E-04 3 0.24028340E-07-0.24001670E-11-0.19816660E+04 0.30356780E+02 4 44DM2PE2 C 7H 13O 00 0G 300.00 3000.00 1000.00 1 0.20219290E+02 0.25323120E-01-0.68809740E-05 0.93718270E-09-0.51914210E-13 2 0.82498500E+04-0.81165020E+02-0.13731680E+01 0.75941230E-01-0.48263900E-04 3 0.15191090E-07-0.19360650E-11 0.15140920E+05 0.33783480E+02 4 AC7H13C C 7H 130 00 0G 300.00 5000.00 1000.00 1 0.18745100E+02 0.33536090E-01-0.11020510E-04 0.17194530E-08-0.10450040E-12 2 -0.51127030E+04-0.80747530E+02-0.81781880E+01 0.10220900E+00-0.78910590E-04 3 0.35515540E-07-0.77645290E-11 0.31871290E+04 0.61153710E+02 4 C7H1313 C 7H 130 00 0G 300.00 5000.00 1000.00 1 0.16163210E+02 0.35650290E-01-0.13312350E-04 0.23847570E-08-0.16255910E-12 2 -0.23848360E+03-0.55467560E+02-0.12663630E+00 0.69690930E-01-0.21889060E-04 3 -0.20783920E-07 0.13832010E-10 0.48832000E+04 0.31530650E+02 4 C7H1331 C 7H 130 00 0G 300.00 5000.00 1000.00 1 0.19029400E+02 0.28177560E-01-0.81296500E-05 0.11539380E-08-0.65622030E-13 2 0.67529690E+04-0.69925030E+02-0.32473400E+01 0.88361960E-01-0.71839900E-04 3 0.34761310E-07-0.78704100E-11 0.13333370E+05 0.46376680E+02 4 C7H1324 C 7H 130 00 0G 300.00 5000.00 1000.00 1 0.15609110E+02 0.36087250E-01-0.13427310E-04 0.24003400E-08-0.16342470E-12 2 -0.15504560E+04-0.52763320E+02 0.97318110E+00 0.62576850E-01-0.84572810E-05 3 -0.31899260E-07 0.17312480E-10 0.32637270E+04 0.26427710E+02 4 C7H1335 C 7H 130 00 0G 300.00 5000.00 1000.00 1 -0.10562800E+01 0.10680070E+00-0.11376140E-03 0.61008400E-07-0.12233970E-10 2 0.11043810E+04 0.25519810E+02-0.21313880E+01 0.82183710E-01-0.53603970E-04 3 0.12834820E-07 0.14742000E-11 0.37372350E+04 0.40115420E+02 4 C7H1314 C 7H 130 00 0G 300.00 5000.00 1000.00 1 0.19596190E+02 0.27236260E-01-0.77489740E-05 0.10913010E-08-0.61854930E-13 2 0.71291600E+04-0.71968610E+02-0.17854640E+01 0.87540680E-01-0.77078670E-04 3 0.42041710E-07-0.10597790E-10 0.13338080E+05 0.39074900E+02 4 C7H1347 C 7H 130 00 0G 300.00 5000.00 1000.00 1 0.18973990E+02 0.28276000E-01-0.81873890E-05 0.11675780E-08-0.66741310E-13 2 0.67752750E+04-0.69615970E+02-0.32884270E+01 0.88646030E-01-0.72520560E-04 3 0.35439370E-07-0.81100160E-11 0.13337780E+05 0.46550830E+02 4 C7H1213 C 7H 120 00 0G 300.00 5000.00 1000.00 1 0.17568600E+02 0.29500850E-01-0.96318160E-05 0.14941220E-08-0.90351970E-13 2 -0.39655290E+04-0.64368450E+02-0.14285510E+01 0.76632810E-01-0.45892160E-04 3 0.77791240E-08 0.17312890E-11 0.16168500E+04 0.35307040E+02 4 C7H1216 C 7H 120 00 0G 300.00 5000.00 1000.00 1 0.17340400E+02 0.29447090E-01-0.95539820E-05 0.14749130E-08-0.88863030E-13 2 -0.76755270E+03-0.62480790E+02-0.55483360E+00 0.71074050E-01-0.40505940E-04 3 0.81138910E-08 0.47789250E-12 0.48584220E+04 0.32629430E+02 4 CYC7H12 C 7H 120 00 0G 300.00 5000.00 1000.00 1 0.15060380E+02 0.37898160E-01-0.14183900E-04 0.24215900E-08-0.15644850E-12 2 -0.12677500E+05-0.61389570E+02-0.86833000E+01 0.93946610E-01-0.55592790E-04 3 0.98556560E-08 0.14778840E-11-0.53404700E+04 0.64395350E+02 4 MHD C 7H 120 00 0G 300.00 5000.00 1000.00 1 0.29266400E+01 0.14879800E-02-0.56848000E-06 0.10097000E-09-0.67500000E-14 2 -0.92280000E+03 0.59810000E+01 0.32986800E+01 0.14082400E-02-0.39632200E-05 3 0.56415100E-08-0.24448500E-11-0.10209000E+04 0.39500000E+01 4 PHCH2OH C 7H 8O 10 0G 300.00 5000.00 1000.00 1 0.12770360E+02 0.30202020E-01-0.11447800E-04 0.20657750E-08-0.14142150E-12 2 -0.18661090E+05-0.40750220E+02-0.18199510E+01 0.59780950E-01-0.15944840E-04 3 -0.22394370E-07 0.13827140E-10-0.14039900E+05 0.37366900E+02 4 OC6H4CH3 C 7H 7O 10 0G 300.00 5000.00 1000.00 1 0.15160230E+02 0.25896120E-01-0.10347390E-04 0.19176670E-08-0.13333030E-12 2 -0.54732910E+04-0.58219990E+02-0.90661480E+00 0.55343660E-01-0.36766880E-05 3 -0.39147390E-07 0.20880340E-10-0.29024380E+03 0.28417910E+02 4 PHCO C 7H 5O 10 0G 300.00 5000.00 1000.00 1 0.13055590E+02 0.22893250E-01-0.91611550E-05 0.16982380E-08-0.11804720E-12 2 0.68496380E+04-0.41412370E+02 0.20476370E+01 0.32981980E-01 0.27311090E-04 3 -0.60962890E-07 0.26990060E-10 0.10899480E+05 0.20413040E+02 4 PHHCO C 7H 6O 10 0G 300.00 5000.00 1000.00 1 0.12477340E+02 0.26156340E-01-0.10355870E-04 0.19086880E-08-0.13222350E-12 2 -0.10699560E+05-0.39903100E+02 0.18416540E+01 0.31811100E-01 0.37371600E-04 3 -0.71742300E-07 0.30772230E-10-0.65685440E+04 0.20871370E+02 4 C8H2 C 8H 20 00 0G 300.00 5000.00 1000.00 1 0.16767100E+02 0.10050080E-01-0.36391650E-05 0.64969110E-09-0.44389920E-13 2 0.98087230E+05-0.58043480E+02 0.31499320E+01 0.66300930E-01-0.98469570E-04 3 0.76020060E-07-0.23218050E-10 0.10098120E+06 0.78548880E+01 4 A1C2H* C 8H 50 00 0G 300.00 3000.00 1000.00 1 9.43202080E+00 3.25329290E-02-1.68709990E-05 4.20594250E-09-4.09400480E-13 2 6.23576270E+04-2.48636700E+01-4.56114890E+00 8.13046740E-02-8.13362740E-05 3 4.22006150E-08-8.72984310E-12 6.56187700E+04 4.46738350E+01 4 A1C2H2U C 8H 70 00 0G 300.00 3000.00 1000.00 1 1.68267440E+01 1.20465490E-02 5.37790540E-06 2.89098270E-10-2.22895340E-12 2 4.01622580E+04-5.79189950E+01-1.14373020E+00 5.74680080E-02-9.98841820E-06 3 -3.33607130E-08 1.93361920E-11 4.46435430E+04 3.43036770E+01 4 PHC2H5 C 8H 100 00 0G 300.00 3000.00 1000.00 1 0.3878978E+01 0.5810059E-01 -0.3196380E-04 0.8448993E-08 -0.8694825E-12 2 -0.5024922E+03 0.3823936E+01 -0.7266845E+01 0.1003089E+00 -0.9651715E-04 3 0.5565908E-07 -0.1453370E-10 0.1987290E+04 0.5856430E+02 4 A1C2H C 8H 60 00 0G 300.00 3000.00 1000.00 1 0.6441450E+01 0.4174141E-01 -0.2277228E-04 0.5894608E-08 -0.5895331E-12 2 0.3527225E+05 -0.9471260E+01 0.1594150E+01 0.3139700E-01 0.6454891E-04 3 -0.1252211E-06 0.5840699E-10 0.3716431E+05 0.1965262E+02 4 PHC2H C 8H 60 00 0G 300.00 3000.00 1000.00 1 0.6441450E+01 0.4174141E-01 -0.2277228E-04 0.5894608E-08 -0.5895331E-12 2 0.3527225E+05 -0.9471260E+01 0.1594150E+01 0.3139700E-01 0.6454891E-04 3 -0.1252211E-06 0.5840699E-10 0.3716431E+05 0.1965262E+02 4 STYRYL C 8H 70 00 0G 300.00 5000.00 1000.00 1 0.17112970E+02 0.20307720E-01-0.74982920E-05 0.13500900E-08-0.92688730E-13 2 0.37717400E+05-0.64672520E+02-0.15962910E+02 0.16074650E+00-0.24989670E-03 3 0.19753060E-06-0.61237760E-10 0.44557240E+05 0.94460770E+02 4 A1C2H3* C 8H 70 00 0G 300.00 5000.00 1000.00 1 1.68267440E+01 1.20465490E-02 5.37790540E-06 2.89098270E-10-2.22895340E-12 2 4.11688010E+04-5.79189950E+01-1.14373020E+00 5.74680080E-02-9.98841820E-06 3 -3.33607130E-08 1.93361920E-11 4.56500900E+04 3.43036770E+01 4 A1C2H3 C 8H 80 00 0G 300.00 5000.00 1000.00 1 0.14571320E+02 0.28601890E-01-0.10945920E-04 0.19866680E-08-0.13651030E-12 2 0.10602530E+05-0.53346050E+02-0.47260910E+01 0.81145100E-01-0.58700960E-04 3 0.14330870E-07 0.20285270E-11 0.16027630E+05 0.46634070E+02 4 STYREN C 8H 80 00 0G 300.00 5000.00 1000.00 1 0.14571320E+02 0.28601890E-01-0.10945920E-04 0.19866680E-08-0.13651030E-12 2 0.10602530E+05-0.53346050E+02-0.47260910E+01 0.81145100E-01-0.58700960E-04 3 0.14330870E-07 0.20285270E-11 0.16027630E+05 0.46634070E+02 4 PHC2H4 C 8H 90 00 0G 300.0 3000.0 1000.0 1 0.16311760E+02 0.26468430E-01-0.82500720E-05 0.12379150E-08-0.73142840E-13 2 0.12434840E+05-0.61654800E+02-0.31388300E+01 0.73564250E-01-0.45062580E-04 3 0.99457900E-08 0.39087490E-12 0.18338590E+05 0.40996950E+02 4 APHC2H4 C 8H 90 00 0G 300.0 3000.0 1000.0 1 0.17812740E+02 0.24252330E-01-0.73258030E-05 0.10781160E-08-0.63032930E-13 2 0.19489380E+05-0.69123150E+02-0.54440620E+01 0.90239870E-01-0.78481590E-04 3 0.37195140E-07-0.77518990E-11 0.25979520E+05 0.51002700E+02 4 BPHC2H4 C 8H 90 00 0G 300.0 3000.0 1000.0 1 0.16311760E+02 0.26468430E-01-0.82500720E-05 0.12379150E-08-0.73142840E-13 2 0.12434840E+05-0.61654800E+02-0.31388300E+01 0.73564250E-01-0.45062580E-04 3 0.99457900E-08 0.39087490E-12 0.18338590E+05 0.40996950E+02 4 CYC8H14 C 8H 140 00 0G 300.00 5000.00 1000.00 1 0.18143300E+02 0.44632620E-01-0.17021500E-04 0.29459110E-08-0.19221280E-12 2 -0.15231210E+05-0.77140530E+02-0.60180530E+01 0.98384120E-01-0.52772570E-04 3 0.66304260E-08 0.22392020E-11-0.74359980E+04 0.52048200E+02 4 IC8H14 C 8H 14 0 0G 300.00 5000.00 1000.00 1 0.17830920E+02 0.38826560E-01-0.14363730E-04 0.25614150E-08-0.17418350E-12 2 -0.70283100E+04-0.64022050E+02 0.99975700E+00 0.73832700E-01-0.22952740E-04 3 -0.21450280E-07 0.14251560E-10-0.17194270E+04 0.25929340E+02 4 AC8H15C C 8H 15 0 0G 300.00 5000.00 1000.00 1 0.19793590E+02 0.41191800E-01-0.13851200E-04 0.21924740E-08-0.13436080E-12 2 -0.68495640E+04-0.83545700E+02-0.87674160E+01 0.11630430E+00-0.88027770E-04 3 0.36623820E-07-0.69571410E-11 0.16374580E+04 0.65951150E+02 4 224TMPE1 C 8H 170 00 0G 300.00 5000.00 1000.00 1 0.20911010E+02 0.43678940E-01-0.16540700E-04 0.29850600E-08-0.20441870E-12 2 -0.13048670E+05-0.83243700E+02-0.34957080E+01 0.10263880E+00-0.53734120E-04 3 -0.60968670E-08 0.11517760E-10-0.57980340E+04 0.45085500E+02 4 BBDTMPE1 C 8H 170 00 0G 300.00 5000.00 1000.00 1 0.20911010E+02 0.43678940E-01-0.16540700E-04 0.29850600E-08-0.20441870E-12 2 -0.13048670E+05-0.83243700E+02-0.34957080E+01 0.10263880E+00-0.53734120E-04 3 -0.60968670E-08 0.11517760E-10-0.57980340E+04 0.45085500E+02 4 224TMPE3 C 8H 170 00 0G 300.00 5000.00 1000.00 1 0.20121340E+02 0.44393860E-01-0.16650870E-04 0.29903070E-08-0.20419360E-12 2 -0.15279840E+05-0.78712150E+02-0.28574670E+01 0.98399490E-01-0.47300220E-04 3 -0.99414050E-08 0.12350040E-10-0.83653100E+04 0.42510860E+02 4 BBDTMPE3 C 8H 170 00 0G 300.00 5000.00 1000.00 1 0.20121340E+02 0.44393860E-01-0.16650870E-04 0.29903070E-08-0.20419360E-12 2 -0.15279840E+05-0.78712150E+02-0.28574670E+01 0.98399490E-01-0.47300220E-04 3 -0.99414050E-08 0.12350040E-10-0.83653100E+04 0.42510860E+02 4 244TMPE2 C 8H 170 00 0G 300.00 5000.00 1000.00 1 0.20346140E+02 0.44311420E-01-0.16669400E-04 0.29974010E-08-0.20481060E-12 2 -0.16539970E+05-0.79685470E+02-0.15091900E+01 0.92175710E-01-0.34775580E-04 3 -0.21238850E-07 0.16128660E-10-0.97890160E+04 0.36469990E+02 4 BDDTMPE2 C 8H 170 00 0G 300.00 5000.00 1000.00 1 0.20346140E+02 0.44311420E-01-0.16669400E-04 0.29974010E-08-0.20481060E-12 2 -0.16539970E+05-0.79685470E+02-0.15091900E+01 0.92175710E-01-0.34775580E-04 3 -0.21238850E-07 0.16128660E-10-0.97890160E+04 0.36469990E+02 4 244TMPE1 C 8H 170 00 0G 300.00 5000.00 1000.00 1 0.20911050E+02 0.43678900E-01-0.16540740E-04 0.29850780E-08-0.20439780E-12 2 -0.13551910E+05-0.83646540E+02-0.34973340E+01 0.10265100E+00-0.53765970E-04 3 -0.60620390E-08 0.11504220E-10-0.63010960E+04 0.44689680E+02 4 BDDTMPE1 C 8H 170 00 0G 300.00 5000.00 1000.00 1 0.20911050E+02 0.43678900E-01-0.16540740E-04 0.29850780E-08-0.20439780E-12 2 -0.13551910E+05-0.83646540E+02-0.34973340E+01 0.10265100E+00-0.53765970E-04 3 -0.60620390E-08 0.11504220E-10-0.63010960E+04 0.44689680E+02 4 244TM2PE C 8H 160 00 0G 300.00 5000.00 1000.00 1 0.18806700E+02 0.43498530E-01-0.16434360E-04 0.29604580E-08-0.20243720E-12 2 -0.22802150E+05-0.74308620E+02-0.15379280E+01 0.83845000E-01-0.20021270E-04 3 -0.33920650E-07 0.20263730E-10-0.16308070E+05 0.34851220E+02 4 244TM1PE C 8H 160 00 0G 300.00 5000.00 1000.00 1 0.19859910E+02 0.42322450E-01-0.15923110E-04 0.28637840E-08-0.19568870E-12 2 -0.24037980E+05-0.79458290E+02-0.18991220E+01 0.92249490E-01-0.41048350E-04 3 -0.13657260E-07 0.13282590E-10-0.17432770E+05 0.35620810E+02 4 244TM1PE3 C 8H 150 00 0G 300.00 5000.00 1000.00 1 0.20372010E+02 0.39763870E-01-0.15034630E-04 0.27118020E-08-0.18565070E-12 2 -0.84106550E+04-0.82114100E+02-0.28876030E+01 0.98986900E-01-0.60056630E-04 3 0.44119690E-08 0.71727720E-11-0.16519350E+04 0.39439290E+02 4 244TM1P3 C 8H 150 00 0G 300.00 5000.00 1000.00 1 0.20372010E+02 0.39763870E-01-0.15034630E-04 0.27118020E-08-0.18565070E-12 2 -0.84106550E+04-0.82114100E+02-0.28876030E+01 0.98986900E-01-0.60056630E-04 3 0.44119690E-08 0.71727720E-11-0.16519350E+04 0.39439290E+02 4 44DM2MY1PE C 8H 150 00 0G 300.00 5000.00 1000.00 1 0.20545770E+02 0.39519640E-01-0.14883690E-04 0.26808420E-08-0.18344210E-12 2 -0.61578200E+04-0.83398730E+02-0.49722680E+01 0.11115240E+00-0.85287830E-04 3 0.27252850E-07-0.46598510E-12 0.92542750E+03 0.48322990E+02 4 44DM2Y1P C 8H 150 00 0G 300.00 5000.00 1000.00 1 0.20545770E+02 0.39519640E-01-0.14883690E-04 0.26808420E-08-0.18344210E-12 2 -0.61578200E+04-0.83398730E+02-0.49722680E+01 0.11115240E+00-0.85287830E-04 3 0.27252850E-07-0.46598510E-12 0.92542750E+03 0.48322990E+02 4 INDENE C 9H 80 00 0G 300.00 5000.00 1000.00 1 0.15950688E+02 0.31291434E-01-0.12199417E-04 0.21778736E-08-0.14632441E-12 2 0.11470463E+05-0.63996215E+02 0.52449012E+01 0.96523813E-02 0.12871763E-03 3 -0.17984892E-06 0.73221530E-10 0.16856556E+05 0.34709068E+01 4 C8H1513 C 8H 150 00 0G 200.000 5000.000 1000.00 1 0.21737580E+02 0.33460940E-01-0.99058990E-05 0.14333610E-08-0.82648010E-13 2 -0.50010080E+04-0.83853940E+02-0.34678480E+00 0.84996720E-01-0.50083850E-04 3 0.12880110E-07-0.81115950E-12 0.19921380E+04 0.33619200E+02 4 C8H1514 C 8H 150 00 0G 200.000 5000.000 1000.00 1 0.22448050E+02 0.31820210E-01-0.91816550E-05 0.13072280E-08-0.74700390E-13 2 0.32823830E+04-0.85523130E+02-0.21479800E+01 0.10049770E+00-0.86947580E-04 3 0.46565760E-07-0.11638470E-10 0.10459780E+05 0.42390530E+02 4 C8H1515 C 8H 150 00 0G 200.000 5000.000 1000.00 1 0.22448050E+02 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C8H15 C 8H 150 00 0G 200.000 5000.000 1000.00 1 0.17580806E+02 0.43547267E-01-0.16714185E-04 0.29173060E-08-0.19068154E-12 2 -0.36316859E+04-0.62673010E+02-0.27308703E+01 0.10388586E+00-0.97006676E-04 3 0.63733214E-07-0.20741016E-10 0.21809471E+04 0.42308344E+02 4 IC8H15 C 8H 150 00 0G 200.000 5000.000 1000.00 1 0.19260140E+02 0.41975087E-01-0.16131085E-04 0.28206287E-08-0.18473902E-12 2 -0.79551900E+04-0.76828269E+02-0.47166007E+01 0.11481699E+00-0.11127083E-03 3 0.70481372E-07-0.21570900E-10-0.13241062E+04 0.46318118E+02 4 AC8H16 C 8H 160 00 0G 300.000 5000.000 1000.00 1 0.20831284E+02 0.38294513E-01-0.12417870E-04 0.17957589E-08-0.93705913E-13 2 -0.20133141E+05-0.79240051E+02 0.26075478E+01 0.64282537E-01 0.92502323E-05 3 -0.51046708E-07 0.23316557E-10-0.13597527E+05 0.21584656E+02 4 I2C8H16 C 8H 160 00 0G 300.000 5000.000 1000.00 1 0.21545710E+02 0.36051430E-01-0.11269630E-04 0.16953140E-08-0.10038990E-12 2 -0.23287760E+05-0.89197200E+02-0.43880060E+01 0.97693000E-01-0.57964900E-04 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0.19396317E+02 0.48813742E-01-0.15579804E-04 0.21783064E-08-0.10839138E-12 2 -0.37133922E+05-0.78853134E+02 0.42935711E+00 0.76576948E-01 0.84130588E-05 3 -0.58660319E-07 0.27941371E-10-0.30446438E+05 0.25673538E+02 4 INDENYL C 9H 70 00 0G 300.0 3000.0 1000.0 1 1.31457040E+01 1.51377560E-02 8.60589080E-06 1.08657830E-09-3.46351350E-12 2 3.40730660E+04-3.68146590E+01-1.16719530E+01 7.28180630E-02-7.96013860E-06 3 -3.95516300E-08 2.08780720E-11 4.08638200E+04 9.26830670E+01 4 INDENOXY C 9H 7O 10 0G 300.00 5000.00 1000.00 1 1.49947540E+01 1.54904480E-02 8.45691100E-06 9.85185160E-10-3.40179990E-12 2 1.29912020E+04-4.45340230E+01-9.66275600E+00 7.28471200E-02-8.03622330E-06 3 -3.94685280E-08 2.08458860E-11 1.97319800E+04 8.41065980E+01 4 INDENE C 9H 80 00 0G 300.0 3000.0 1000.0 1 -3.68085100E+01 4.82438210E-02 4.32791640E-05 6.27632660E-09-2.24742330E-11 2 4.20337620E+04 2.61262880E+02-1.68956740E+01 9.47384090E-02-3.40082410E-05 3 -5.82839630E-08 5.29660380E-11 2.56881170E+04 1.18519070E+02 4 APHC3H6 C 9H 110 00 0G 300.0 3000.0 1000.0 1 0.21741480E+02 0.26909920E-01-0.79001150E-05 0.11369460E-08-0.65350950E-13 2 0.15090430E+05-0.88689430E+02-0.51094210E+01 0.99100460E-01-0.81408620E-04 3 0.36663080E-07-0.74230540E-11 0.22938900E+05 0.51351110E+02 4 BPHC3H6 C 9H 110 00 0G 300.0 3000.0 1000.0 1 0.21129850E+02 0.27425010E-01-0.80787270E-05 0.11662760E-08-0.67219100E-13 2 0.14768510E+05-0.85102500E+02-0.42891350E+01 0.94219390E-01-0.73481920E-04 3 0.30863700E-07-0.57239250E-11 0.22298360E+05 0.47907890E+02 4 CPHC3H6 C 9H 110 00 0G 300.0 3000.0 1000.0 1 0.20351020E+02 0.28741720E-01-0.86354620E-05 0.12621560E-08-0.73240880E-13 2 0.80655060E+04-0.81773010E+02-0.37883710E+01 0.89749920E-01-0.64624140E-04 3 0.24373790E-07-0.40718430E-11 0.15385500E+05 0.45257910E+02 4 BPHPROPY C 9H 110 00 0G 300.0 3000.0 1000.0 1 0.18773470E+02 0.32017490E-01-0.10167760E-04 0.15489960E-08-0.92642370E-13 2 0.14424040E+05-0.72622580E+02-0.61953190E+01 0.10511650E+00-0.89499430E-04 3 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0.24313430E+02 0.43112720E-01-0.14081450E-04 0.21852790E-08-0.13219960E-12 2 -0.11518660E+05-0.10706470E+03-0.71322430E+01 0.11501350E+00-0.68382360E-04 3 0.16479270E-07-0.60176770E-12-0.14026280E+04 0.60756740E+02 4 FC9H17C C 9H 170 00 0G 298.150 5000.000 1000.00 1 0.24313430E+02 0.43112720E-01-0.14081450E-04 0.21852790E-08-0.13219960E-12 2 -0.11518660E+05-0.10706470E+03-0.71322430E+01 0.11501350E+00-0.68382360E-04 3 0.16479270E-07-0.60176770E-12-0.14026280E+04 0.60756740E+02 4 GC9H17C C 9H 170 00 0G 298.150 5000.000 1000.00 1 0.24313430E+02 0.43112720E-01-0.14081450E-04 0.21852790E-08-0.13219960E-12 2 -0.11518660E+05-0.10775780E+03-0.71322430E+01 0.11501350E+00-0.68382360E-04 3 0.16479270E-07-0.60176770E-12-0.14026280E+04 0.60063660E+02 4 AC9H18 C 9H 180 00 0G 298.150 5000.000 1000.00 1 0.19768249E+02 0.51133844E-01-0.19346121E-04 0.33440956E-08-0.21708780E-12 2 -0.22599111E+05-0.71817084E+02-0.34202004E+01 0.11958987E+00-0.11075654E-03 3 0.73550669E-07-0.24280813E-10-0.15907430E+05 0.48225980E+02 4 CYC9H18 C 9H 180 00 0G 298.150 5000.000 1000.00 1 0.21869270E+02 0.50424430E-01-0.17904790E-04 0.29462200E-08-0.18553340E-12 2 -0.34761230E+05-0.96088390E+02-0.75116530E+01 0.11548260E+00-0.61916680E-04 3 0.91889780E-08 0.18684430E-11-0.25210230E+05 0.61221260E+02 4 AC9H19 C 9H 19O 00 0G 300.00 3000.00 1000.00 1 0.26350140E+02 0.40427060E-01-0.11940920E-04 0.17291710E-08-0.99980160E-13 2 -0.15766820E+05-0.10557230E+03-0.22532990E+01 0.11467750E+00-0.85099160E-04 3 0.36530550E-07-0.73908150E-11-0.71446950E+04 0.44564240E+02 4 BC9H19 C 9H 19O 00 0G 300.00 3000.00 1000.00 1 0.25781620E+02 0.40866200E-01-0.12075370E-04 0.17481450E-08-0.10100340E-12 2 -0.16106100E+05-0.10222580E+03-0.14762960E+01 0.11010050E+00-0.77911560E-04 3 0.31476080E-07-0.59573710E-11-0.77806690E+04 0.41303760E+02 4 CC9H19 C 9H 19O 00 0G 300.00 3000.00 1000.00 1 0.26060330E+02 0.40333700E-01-0.11825120E-04 0.16999760E-08-0.97626310E-13 2 -0.16169640E+05-0.10367320E+03-0.22578380E+01 0.11566920E+00-0.90114810E-04 3 0.42306120E-07-0.94330960E-11-0.77070910E+04 0.44549620E+02 4 DC9H19 C 9H 19O 00 0G 300.00 3000.00 1000.00 1 0.26060330E+02 0.40333700E-01-0.11825120E-04 0.16999760E-08-0.97626310E-13 2 -0.16169640E+05-0.10367320E+03-0.22578380E+01 0.11566920E+00-0.90114810E-04 3 0.42306120E-07-0.94330960E-11-0.77070910E+04 0.44549620E+02 4 EC9H19 C 9H 19O 00 0G 300.00 3000.00 1000.00 1 0.26060330E+02 0.40333700E-01-0.11825120E-04 0.16999760E-08-0.97626310E-13 2 -0.16169640E+05-0.10436630E+03-0.22578380E+01 0.11566920E+00-0.90114810E-04 3 0.42306120E-07-0.94330960E-11-0.77070910E+04 0.43856540E+02 4 A1C2HAC C 10H 7 0 0G 300.000 5000.000 1000.00 1 1.21998720E+01 4.24216550E-02-2.18133560E-05 5.39916760E-09-5.22371160E-13 2 6.75357020E+04-3.55326290E+01-2.87461430E+00 9.35986380E-02-8.71626910E-05 3 4.21237400E-08-8.01506440E-12 7.11222060E+04 3.97275660E+01 4 A2-X C 10H 7 0 0G 300.000 5000.000 1000.00 1 9.14717570E+00 4.80582360E-02-2.53147210E-05 6.38292050E-09-6.26509890E-13 2 4.17725310E+04-2.59244170E+01-6.02056560E+00 9.04003210E-02-6.16294130E-05 3 1.13763900E-08 3.50244490E-12 4.57999680E+04 5.19691610E+01 4 A2O C 10H 7O 10 0G 300.00 5000.00 1000.00 1 1.77268430E+01 1.08095730E-02 4.74606580E-06 9.95701080E-10-6.69728000E-13 2 9.57138280E+03-5.77990530E+01-8.58593850E+00 6.84750150E-02-9.20467850E-06 3 -3.88479680E-08 2.17720230E-11 1.71742660E+04 8.09439620E+01 4 A2OH C 10H 8O 10 0G 300.00 5000.00 1000.00 1 2.85889590E+01 1.08775460E-02 2.32494290E-06 9.02891860E-11 2.85658840E-13 2 -1.57408270E+04-1.27026820E+02-2.56072540E-03 6.94127830E-02-8.76392640E-06 3 -3.89715850E-08 2.04926840E-11-6.99657370E+03 2.54545150E+01 4 A2 C 10H 8 0 0G 300.000 5000.000 1000.00 1 0.19726501E+02 0.28167639E-01-0.96896429E-05 0.14654855E-08-0.80134955E-13 2 0.85581797E+04-0.86036400E+02-0.46547480E+01 0.74611127E-01-0.53069607E-05 3 -0.54125859E-07 0.29066527E-10 0.16325324E+05 0.45018630E+02 4 NAPHT C 10H 8 0 0G 300.000 5000.000 1000.00 1 0.19726501E+02 0.28167639E-01-0.96896429E-05 0.14654855E-08-0.80134955E-13 2 0.85581797E+04-0.86036400E+02-0.46547480E+01 0.74611127E-01-0.53069607E-05 3 -0.54125859E-07 0.29066527E-10 0.16325324E+05 0.45018630E+02 4 A1C2H3AC C 10H 9 0 0G 200.000 6000.000 1000.00 1 6.39681670E+00 2.09505090E-02 1.41400130E-05 1.65506210E-09-6.81654990E-12 2 5.25843790E+04 1.42662500E+01-4.24241480E-01 7.39664960E-02-2.61253810E-05 3 -4.95778250E-08 3.84868040E-11 5.00668090E+04 3.42529680E+01 4 C10H9 C 10H 9 0 0G 200.000 6000.000 1000.00 1 1.96879334E+01 3.20520257E-02-1.16715110E-05 1.90182471E-09-1.14603906E-13 2 1.80099777E+04-8.29833882E+01-1.21356342E+00 5.48913745E-02 5.55281159E-05 3 -1.24860759E-07 5.75105005E-11 2.52575495E+04 3.28077928E+01 4 C10H10 C 10H 10 0 0G 200.000 6000.000 1000.00 1 1.92211178E+01 3.51247274E-02-1.27719042E-05 2.07903232E-09-1.25191968E-13 2 4.39595221E+03-8.19390283E+01-1.92135165E-01 4.50394780E-02 8.64482370E-05 3 -1.56640588E-07 6.88727900E-11 1.16587583E+04 2.82951960E+01 4 AC10H19 C 10H 190 0 0G 300.000 5000.000 1000.00 1 0.27494870E+02 0.42540280E-01-0.12722080E-04 0.18528160E-08-0.10723010E-12 2 -0.12717150E+05-0.11125930E+03-0.97876170E+00 0.11027270E+00-0.68294260E-04 3 0.20409270E-07-0.23581410E-11-0.37746050E+04 0.39860460E+02 4 C10H19 C 10H 190 0 0G 300.000 5000.000 1000.00 1 0.22392254E+02 0.54677109E-01-0.20916177E-04 0.36433028E-08-0.23783228E-12 2 -0.11008284E+05-0.84921130E+02-0.36845118E+01 0.13240977E+00-0.12504674E-03 3 0.83013523E-07-0.27133379E-10-0.35511043E+04 0.49810560E+02 4 AC10H20 C 10H 200 0 0G 300.000 5000.000 1000.00 1 0.22176418E+02 0.56690593E-01-0.21442399E-04 0.37058283E-08-0.24053375E-12 2 -0.26287984E+05-0.82953810E+02-0.37497136E+01 0.13285556E+00-0.12247182E-03 3 0.80974299E-07-0.26718418E-10-0.18789403E+05 0.51350619E+02 4 AC10H21 C 10H 21O 00 0G 300.00 3000.00 1000.00 1 0.29296300E+02 0.44846750E-01-0.13278730E-04 0.19224470E-08-0.11093520E-12 2 -0.19652530E+05-0.11965710E+03-0.23457700E+01 0.12576100E+00-0.90471970E-04 3 0.36575910E-07-0.68510280E-11-0.10051870E+05 0.46734840E+02 4 BC10H21 C 10H 21O 00 0G 300.00 3000.00 1000.00 1 0.28721220E+02 0.45296580E-01-0.13418860E-04 0.19426220E-08-0.11204690E-12 2 -0.19988690E+05-0.11627270E+03-0.17286950E+01 0.12228120E+00-0.85891300E-04 3 0.34097770E-07-0.63213860E-11-0.10670550E+05 0.44153360E+02 4 CC10H21 C 10H 21O 00 0G 300.00 3000.00 1000.00 1 0.28943340E+02 0.44864090E-01-0.13227060E-04 0.19083010E-08-0.10981150E-12 2 -0.20028920E+05-0.11740300E+03-0.27808840E+01 0.12973600E+00-0.10264370E-03 3 0.49483180E-07-0.11413220E-10-0.10568150E+05 0.48544090E+02 4 DC10H21 C 10H 21O 00 0G 300.00 3000.00 1000.00 1 0.28943340E+02 0.44864090E-01-0.13227060E-04 0.19083010E-08-0.10981150E-12 2 -0.20028920E+05-0.11740300E+03-0.27808840E+01 0.12973600E+00-0.10264370E-03 3 0.49483180E-07-0.11413220E-10-0.10568150E+05 0.48544090E+02 4 EC10H21 C 10H 21O 00 0G 300.00 3000.00 1000.00 1 0.28943340E+02 0.44864090E-01-0.13227060E-04 0.19083010E-08-0.10981150E-12 2 -0.20028920E+05-0.11740300E+03-0.27808840E+01 0.12973600E+00-0.10264370E-03 3 0.49483180E-07-0.11413220E-10-0.10568150E+05 0.48544090E+02 4 NC10H22 C 10H 220 0 0G 300.000 5000.000 1000.00 1 0.22576211E+02 0.61461103E-01-0.23262162E-04 0.40211304E-08-0.26098460E-12 2 -0.41874508E+05-0.85926533E+02-0.36326315E+01 0.13797385E+00-0.12604125E-03 3 0.84876452E-07-0.28641116E-10-0.34200144E+05 0.50137796E+02 4 A2CH3 C 11H 10 0 0G 300.00 5000.00 1000.00 1 2.55377270E+01 1.57768990E-02 6.35418430E-06 2.82849740E-10-2.37705840E-12 2 2.80964450E+03-1.10548850E+02-7.50660900E-02 6.95384520E-02-5.12010960E-06 3 -3.56020140E-08 1.68333390E-11 1.04955660E+04 2.55127240E+01 4 A2CH2 C 11H 9 0 0G 300.00 5000.00 1000.00 1 2.53690800E+01 1.51299550E-02 5.88205740E-06 1.75977110E-10-2.22488220E-12 2 1.99007250E+04-1.09222980E+02 3.75132530E-01 6.90459680E-02-6.66489000E-06 3 -3.65023460E-08 1.80783170E-11 2.72279280E+04 2.29368950E+01 4 A2CH2OH C 11H 10O 10 0G 300.00 5000.00 1000.00 1 3.24103550E+01 1.20232050E-02 2.46893460E-06 1.85802970E-10 5.64804010E-13 2 -1.80739340E+04-1.44464900E+02 1.01882850E+00 7.10840820E-02-4.78560330E-06 3 -3.69216550E-08 1.72574450E-11-7.85633250E+03 2.51425000E+01 4 A2CO C 11H 7O 10 0G 300.00 5000.00 1000.00 1 1.53382340E+01 1.31424250E-02 6.90179790E-06 1.21082160E-09-1.97075130E-12 2 1.78536330E+04-3.79310040E+01-7.29756780E+00 7.04648420E-02-1.25381680E-05 3 -4.13332800E-08 2.53267030E-11 2.34847480E+04 7.81862030E+01 4 A2CHO C 11H 8O 10 0G 300.00 5000.00 1000.00 1 1.62272000E+01 1.24017900E-02 6.23211370E-06 1.21360410E-09-1.45218180E-12 2 -7.73170090E+01-4.41773910E+01-7.29367490E+00 7.04355980E-02-1.24614730E-05 3 -4.14171380E-08 2.53592110E-11 5.95325930E+03 7.71194460E+01 4 AC11H21 C 11H 21 0 0G 300.00 5000.00 1000.00 1 0.30291180E+02 0.47227840E-01-0.14217740E-04 0.20833060E-08-0.12122740E-12 2 -0.16543080E+05-0.12450700E+03-0.98954870E+00 0.12080200E+00-0.72356500E-04 3 0.19161130E-07-0.13640730E-11-0.66907410E+04 0.41685930E+02 4 AC11H22 C 11H 22 0 0G 300.00 5000.00 1000.00 1 0.29429680E+02 0.51880290E-01-0.16606970E-04 0.25401600E-08-0.15211930E-12 2 -0.31734700E+05-0.12019570E+03-0.12431830E+01 0.12159810E+00-0.64865750E-04 3 0.90707490E-08 0.25021720E-11-0.21997980E+05 0.43256070E+02 4 AC11H23 C 11H 23 0 0G 300.00 5000.00 1000.00 1 0.32139710E+02 0.49447680E-01-0.14722080E-04 0.21404240E-08-0.12389920E-12 2 -0.23496210E+05-0.13316730E+03-0.27353890E+01 0.13891960E+00-0.10085770E-03 3 0.41646150E-07-0.80947160E-11-0.12927470E+05 0.50161380E+02 4 BC11H23 C 11H 23 0 0G 300.00 5000.00 1000.00 1 0.31575460E+02 0.49880720E-01-0.14853780E-04 0.21588800E-08-0.12488850E-12 2 -0.23837920E+05-0.12984650E+03-0.17242740E+01 0.13269390E+00-0.89651570E-04 3 0.32529420E-07-0.52082010E-11-0.13588130E+05 0.45913000E+02 4 CC11H23 C 11H 23 0 0G 300.00 5000.00 1000.00 1 0.31840110E+02 0.49372900E-01-0.14617870E-04 0.21142090E-08-0.12180980E-12 2 -0.23895480E+05-0.13121460E+03-0.26652690E+01 0.13938180E+00-0.10457420E-03 3 0.46100830E-07-0.96621550E-11-0.13497680E+05 0.49832240E+02 4 DC11H23 C 11H 23 0 0G 300.00 5000.00 1000.00 1 0.31840110E+02 0.49372900E-01-0.14617870E-04 0.21142090E-08-0.12180980E-12 2 -0.23895480E+05-0.13121460E+03-0.26652690E+01 0.13938180E+00-0.10457420E-03 3 0.46100830E-07-0.96621550E-11-0.13497680E+05 0.49832240E+02 4 EC11H23 C 11H 23 0 0G 300.00 5000.00 1000.00 1 0.31840110E+02 0.49372900E-01-0.14617870E-04 0.21142090E-08-0.12180980E-12 2 -0.23895480E+05-0.13121460E+03-0.26652690E+01 0.13938180E+00-0.10457420E-03 3 0.46100830E-07-0.96621550E-11-0.13497680E+05 0.49832240E+02 4 FC11H23 C 11H 23 0 0G 300.00 5000.00 1000.00 1 0.31840110E+02 0.49372900E-01-0.14617870E-04 0.21142090E-08-0.12180980E-12 2 -0.23895480E+05-0.13190770E+03-0.26652690E+01 0.13938180E+00-0.10457420E-03 3 0.46100830E-07-0.96621550E-11-0.13497680E+05 0.49139160E+02 4 A2R5- C 12H 70 00 0G 300.00 5000.00 1000.00 1 1.19638890E+01 5.23552400E-02-2.76726650E-05 6.97862290E-09-6.84095170E-13 2 5.34873890E+04-4.04511340E+01-7.54300090E+00 1.13547290E-01-9.76619570E-05 3 4.09841690E-08-6.40917110E-12 5.83716440E+04 5.81963650E+01 4 A2R5 C 12H 80 00 0G 300.00 5000.00 1000.00 1 1.16241070E+01 5.59622320E-02-2.94062870E-05 7.38432070E-09-7.21579440E-13 2 2.40156570E+04-4.09114210E+01-8.55541730E+00 1.18973580E-01-1.00444790E-04 3 4.06305920E-08-5.78493020E-12 2.90701080E+04 6.11754410E+01 4 C12H9 C 12H 90 00 0G 300.00 5000.00 1000.00 1 0.23851303E+02 0.31960227E-01-0.11076719E-04 0.16847825E-08-0.92641173E-13 2 0.40171297E+05-0.10270549E+03-0.31376228E+01 0.82217276E-01-0.40171444E-05 3 -0.60809782E-07 0.32074482E-10 0.48868754E+05 0.42730362E+02 4 A2C2H3 C 12H 100 00 0G 300.00 5000.00 1000.00 1 2.61975730E+01 1.74877140E-02 7.43953480E-06 3.36284030E-10-3.00144830E-12 2 1.50389950E+04-1.10650670E+02 3.07442430E-02 7.83841610E-02-9.96871490E-06 3 -4.28692320E-08 2.28826960E-11 2.21849040E+04 2.58418690E+01 4 C12H10 C 12H 100 00 0G 300.00 5000.00 1000.00 1 0.24289017E+02 0.34006648E-01-0.11722408E-04 0.17729298E-08-0.96812532E-13 2 0.10287000E+05-0.10802374E+03-0.40739527E+01 0.86973310E-01-0.42353613E-05 3 -0.64564460E-07 0.34150169E-10 0.19405965E+05 0.44741348E+02 4 PHIPHI C 12H 100 00 0G 300.000 5000.000 1000.00 1 0.24289017E+02 0.34006648E-01-0.11722408E-04 0.17729298E-08-0.96812532E-13 2 0.10287000E+05-0.10802374E+03-0.40739527E+01 0.86973310E-01-0.42353613E-05 3 -0.64564460E-07 0.34150169E-10 0.19405965E+05 0.44741348E+02 4 A2C2H5 C 12H 120 00 0G 300.000 5000.000 1000.00 1 2.87986030E+01 1.81669570E-02 7.41985380E-06 3.11727700E-10-2.86625670E-12 2 -3.07601380E+02-1.25034460E+02-5.85472640E-01 8.25327110E-02-8.28792240E-06 3 -4.38336300E-08 2.20052030E-11 8.19157280E+03 2.99289570E+01 4 AC12H23 C 12H 23 0 0G 300.00 5000.00 1000.00 1 0.33288310E+02 0.51555220E-01-0.15500200E-04 0.22630060E-08-0.13102630E-12 2 -0.20449340E+05-0.13887290E+03-0.75922020E+00 0.12965780E+00-0.72400280E-04 3 0.13907600E-07 0.10443460E-11-0.96326460E+04 0.42491190E+02 4 AC12H24 C 12H 24 0 0G 300.00 5000.00 1000.00 1 0.32234800E+02 0.56552570E-01-0.18093840E-04 0.27684530E-08-0.16592410E-12 2 -0.35563770E+05-0.13349650E+03-0.15633380E+01 0.13424900E+00-0.73975800E-04 3 0.12821720E-07 0.17380260E-11-0.24880620E+05 0.46390270E+02 4 AC12H25 C 12H 25 0 0G 300.00 5000.00 1000.00 1 0.35019260E+02 0.53984220E-01-0.16127550E-04 0.23493900E-08-0.13611890E-12 2 -0.27355100E+05-0.14688130E+03-0.26787130E+01 0.14895950E+00-0.10370400E-03 3 0.39153830E-07-0.66526310E-11-0.15850460E+05 0.51700940E+02 4 BC12H25 C 12H 25 0 0G 300.00 5000.00 1000.00 1 0.34313730E+02 0.54669630E-01-0.16408060E-04 0.24031630E-08-0.14001760E-12 2 -0.27639700E+05-0.14277180E+03-0.20441110E+01 0.14537130E+00-0.98893830E-04 3 0.36474680E-07-0.60605120E-11-0.16471210E+05 0.49043380E+02 4 CC12H25 C 12H 25 0 0G 300.00 5000.00 1000.00 1 0.34639660E+02 0.54051660E-01-0.16106970E-04 0.23430320E-08-0.13566790E-12 2 -0.27721420E+05-0.14448040E+03-0.30809830E+01 0.15270580E+00-0.11532530E-03 3 0.51511540E-07-0.11020450E-10-0.16370240E+05 0.53371250E+02 4 DC12H25 C 12H 25 0 0G 300.00 5000.00 1000.00 1 0.34639660E+02 0.54051660E-01-0.16106970E-04 0.23430320E-08-0.13566790E-12 2 -0.27721420E+05-0.14448040E+03-0.30809830E+01 0.15270580E+00-0.11532530E-03 3 0.51511540E-07-0.11020450E-10-0.16370240E+05 0.53371250E+02 4 EC12H25 C 12H 25 0 0G 300.00 5000.00 1000.00 1 0.34639660E+02 0.54051660E-01-0.16106970E-04 0.23430320E-08-0.13566790E-12 2 -0.27721420E+05-0.14448040E+03-0.30809830E+01 0.15270580E+00-0.11532530E-03 3 0.51511540E-07-0.11020450E-10-0.16370240E+05 0.53371250E+02 4 FC12H25 C 12H 25 0 0G 300.00 5000.00 1000.00 1 0.34639660E+02 0.54051660E-01-0.16106970E-04 0.23430320E-08-0.13566790E-12 2 -0.27721420E+05-0.14448040E+03-0.30809830E+01 0.15270580E+00-0.11532530E-03 3 0.51511540E-07-0.11020450E-10-0.16370240E+05 0.53371250E+02 4 AC13H25 C 13H 25 0 0G 300.00 5000.00 1000.00 1 0.35992690E+02 0.56405740E-01-0.17091440E-04 0.25160630E-08-0.14687540E-12 2 -0.24237610E+05-0.15160500E+03-0.11021930E+01 0.14246610E+00-0.81878530E-04 3 0.18015110E-07 0.15769900E-12-0.12512870E+05 0.45728120E+02 4 AC13H26 C 13H 26 0 0G 300.00 5000.00 1000.00 1 0.35122380E+02 0.61077370E-01-0.19493650E-04 0.29760600E-08-0.17802200E-12 2 -0.39426170E+05-0.14725760E+03-0.16358280E+01 0.14520440E+00-0.79064270E-04 3 0.12604300E-07 0.23642030E-11-0.27790090E+05 0.48472430E+02 4 AC13H27 C 13H 27 0 0G 300.00 5000.00 1000.00 1 0.37808560E+02 0.58684110E-01-0.17630430E-04 0.25816000E-08-0.15025890E-12 2 -0.31178020E+05-0.16009300E+03-0.28577230E+01 0.16065970E+00-0.11059190E-03 3 0.40736480E-07-0.66625760E-11-0.18748630E+05 0.54234660E+02 4 BC13H27 C 13H 27 0 0G 300.00 5000.00 1000.00 1 0.37271760E+02 0.59067100E-01-0.17731890E-04 0.25926970E-08-0.15062790E-12 2 -0.31530400E+05-0.15692430E+03-0.19033010E+01 0.15484610E+00-0.10042100E-03 3 0.32693990E-07-0.41689000E-11-0.19403500E+05 0.50223700E+02 4 CC13H27 C 13H 27 0 0G 300.00 5000.00 1000.00 1 0.37495610E+02 0.58633190E-01-0.17540230E-04 0.25587600E-08-0.14845190E-12 2 -0.31571000E+05-0.15806340E+03-0.33577810E+01 0.16509090E+00-0.12387330E-03 3 0.54763490E-07-0.11624680E-10-0.19258050E+05 0.56318130E+02 4 DC13H27 C 13H 27 0 0G 300.00 5000.00 1000.00 1 0.37495610E+02 0.58633190E-01-0.17540230E-04 0.25587600E-08-0.14845190E-12 2 -0.31571000E+05-0.15806340E+03-0.33577810E+01 0.16509090E+00-0.12387330E-03 3 0.54763490E-07-0.11624680E-10-0.19258050E+05 0.56318130E+02 4 EC13H27 C 13H 27 0 0G 300.00 5000.00 1000.00 1 0.37495610E+02 0.58633190E-01-0.17540230E-04 0.25587600E-08-0.14845190E-12 2 -0.31571000E+05-0.15806340E+03-0.33577810E+01 0.16509090E+00-0.12387330E-03 3 0.54763490E-07-0.11624680E-10-0.19258050E+05 0.56318130E+02 4 FC13H27 C 13H 27 0 0G 300.00 5000.00 1000.00 1 0.37495610E+02 0.58633190E-01-0.17540230E-04 0.25587600E-08-0.14845190E-12 2 -0.31571000E+05-0.15806340E+03-0.33577810E+01 0.16509090E+00-0.12387330E-03 3 0.54763490E-07-0.11624680E-10-0.19258050E+05 0.56318130E+02 4 GC13H27 C 13H 27 0 0G 300.00 5000.00 1000.00 1 0.37495610E+02 0.58633190E-01-0.17540230E-04 0.25587600E-08-0.14845190E-12 2 -0.31571000E+05-0.15875650E+03-0.33577810E+01 0.16509090E+00-0.12387330E-03 3 0.54763490E-07-0.11624680E-10-0.19258050E+05 0.55625060E+02 4 A2R5C2H C 14H 8 0 0G 300.00 3000.00 1000.00 1 1.58388230E+01 5.78825370E-02-3.03295900E-05 7.60020670E-09-7.41430480E-13 2 5.04777350E+04-6.07315310E+01-8.97450750E+00 1.44759500E-01-1.48216490E-04 3 8.18067270E-08-1.91513300E-11 5.62785670E+04 6.26063380E+01 4 A2R5C2H* C 14H 7 0 0G 300.00 3000.00 1000.00 1 1.61786050E+01 5.42755450E-02-2.85959680E-05 7.19450890E-09-7.03946210E-13 2 7.99494670E+04-6.09643920E+01-7.96209110E+00 1.39333210E-01-1.45433650E-04 3 8.21603030E-08-1.97755710E-11 8.55801030E+04 5.89341140E+01 4 C14H14 C 14H 14 0 0G 300.00 3000.00 1000.00 1 0.72920350E+01 0.92502000E-01-0.51686410E-04 0.13627090E-07-0.13811480E-11 2 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0.63407690E-01-0.19024820E-04 0.27754840E-08-0.16072400E-12 2 -0.35434670E+05-0.17126730E+03-0.22563850E+01 0.16771580E+00-0.11003430E-03 3 0.36927890E-07-0.50983000E-11-0.22282470E+05 0.53499870E+02 4 CC14H29 C 14H 29 0 0G 300.00 5000.00 1000.00 1 0.40382400E+02 0.63155520E-01-0.18936780E-04 0.27654750E-08-0.16047670E-12 2 -0.35432170E+05-0.17181660E+03-0.34730130E+01 0.17631090E+00-0.12952600E-03 3 0.55047730E-07-0.11157850E-10-0.22162470E+05 0.58587050E+02 4 DC14H29 C 14H 29 0 0G 300.00 5000.00 1000.00 1 0.40382400E+02 0.63155520E-01-0.18936780E-04 0.27654750E-08-0.16047670E-12 2 -0.35432170E+05-0.17181660E+03-0.34730130E+01 0.17631090E+00-.12952600E-03 3 0.55047730E-07-0.11157850E-10-0.22162470E+05 0.58587050E+02 4 EC14H29 C 14H 29 0 0G 300.00 5000.00 1000.00 1 0.40382400E+02 0.63155520E-01-0.18936780E-04 0.27654750E-08-0.16047670E-12 2 -0.35432170E+05-0.17181660E+03-0.34730130E+01 0.17631090E+00-0.12952600E-03 3 0.55047730E-07-0.11157850E-10-0.22162470E+05 0.58587050E+02 4 FC14H29 C 14H 29 0 0G 300.00 5000.00 1000.00 1 0.40382400E+02 0.63155520E-01-0.18936780E-04 0.27654750E-08-0.16047670E-12 2 -0.35432170E+05-0.17181660E+03-0.34730130E+01 0.17631090E+00-0.12952600E-03 3 0.55047730E-07-0.11157850E-10-0.22162470E+05 0.58587050E+02 4 GC14H29 C 14H 29 0 0G 300.00 5000.00 1000.00 1 0.40382400E+02 0.63155520E-01-0.18936780E-04 0.27654750E-08-0.16047670E-12 2 -0.35432170E+05-0.17181660E+03-0.34730130E+01 0.17631090E+00-0.12952600E-03 3 0.55047730E-07-0.11157850E-10-0.22162470E+05 0.58587050E+02 4 AC15H29 C 15H 29 0 0G 300.00 5000.00 1000.00 1 0.41805530E+02 0.65390500E-01-0.19854050E-04 0.29228210E-08-0.17039890E-12 2 -0.31977480E+05-0.17933110E+03-0.15627760E+01 0.16657760E+00-0.97358250E-04 3 0.22877080E-07-0.46195130E-12-0.18298260E+05 0.51232960E+02 4 AC15H30 C 15H 30 0 0G 300.00 5000.00 1000.00 1 0.40746890E+02 0.70398720E-01-0.22454810E-04 0.34297980E-08-0.20540190E-12 2 -0.47091500E+05-0.17394260E+03-0.17365320E+01 0.16680510E+00-0.88485730E-04 3 0.11398670E-07 0.38974100E-11-0.33613740E+05 0.52449600E+02 4 AC15H31 C 15H 31 0 0G 300.00 5000.00 1000.00 1 0.43655760E+02 0.67602910E-01-0.20352030E-04 0.29784770E-08-0.17296780E-12 2 -0.38930960E+05-0.18801260E+03-0.31135800E+01 0.18330150E+00-0.12243960E-03 3 0.41896440E-07-0.59532170E-11-0.24555140E+05 0.58876190E+02 4 BC15H31 C 15H 31 0 0G 300.00 5000.00 1000.00 1 0.43096130E+02 0.68027030E-01-0.20478130E-04 0.29955050E-08-0.17383140E-12 2 -0.39274510E+05-0.18471770E+03-0.20001590E+01 0.17638540E+00-0.10962160E-03 3 0.31213060E-07-0.25253710E-11-0.25227020E+05 0.54191830E+02 4 CC15H31 C 15H 31 0 0G 300.00 5000.00 1000.00 1 0.43204240E+02 0.67796010E-01-0.20403950E-04 0.29890840E-08-0.17390000E-12 2 -0.39267960E+05-0.18520960E+03-0.35205210E+01 0.18709330E+00-0.13420120E-03 3 0.54421440E-07-0.10388460E-10-0.25074610E+05 0.60564420E+02 4 DC15H31 C 15H 31 0 0G 300.00 5000.00 1000.00 1 0.43204240E+02 0.67796010E-01-0.20403950E-04 0.29890840E-08-0.17390000E-12 2 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0.67796010E-01-0.20403950E-04 0.29890840E-08-0.17390000E-12 2 -0.39267960E+05-0.18590270E+03-0.35205210E+01 0.18709330E+00-0.13420120E-03 3 0.54421440E-07-0.10388460E-10-0.25074610E+05 0.59871330E+02 4 A4 C 16H 10 0 0G 300.00 5000.00 1000.00 1 1.86348930E+01 7.76011500E-02-4.12719510E-05 1.04652630E-08-1.03059280E-12 2 2.99008240E+04-7.95412830E+01-1.42954020E+01 1.81773470E-01-1.60795200E-04 3 6.75349030E-08-9.85440410E-12 3.80833950E+04 8.67051810E+01 4 ANC2HAC C 16H 9 0 0G 300.00 5000.00 1000.00 1 1.89464560E+01 6.41642720E-02-3.35383250E-05 8.38773400E-09-8.16916880E-13 2 8.51275420E+04-7.16333520E+01-6.27555650E+00 1.51627170E-01-1.51260070E-04 3 8.20834280E-08-1.90607920E-11 9.10835390E+04 5.39878460E+01 4 A3R5- C 16H 9 0 0G 300.00 5000.00 1000.00 1 1.58937590E+01 6.98008520E-02-3.70396900E-05 9.37148680E-09-9.21055620E-13 2 5.82573190E+04-6.20251390E+01-9.42150780E+00 1.48428860E-01-1.25726790E-04 3 5.13360780E-08-7.54328320E-12 6.46542500E+04 6.62294400E+01 4 A3R5 C 16H 10 0 0G 300.00 5000.00 1000.00 1 1.55539780E+01 7.34078440E-02-3.87733110E-05 9.77718460E-09-9.58539890E-13 2 2.87855880E+04-6.17922780E+01-1.04339240E+01 1.53855150E-01-1.28509620E-04 3 5.09825020E-08-6.91904230E-12 3.53527140E+04 6.99016630E+01 4 AC16H32 C 16H 32 0 0G 300.00 5000.00 1000.00 1 0.43657100E+02 0.74883340E-01-0.23831180E-04 0.36318950E-08-0.21705010E-12 2 -0.50961860E+05-0.18782690E+03-0.24230690E+01 0.18201820E+00-0.10379980E-03 3 0.21387250E-07 0.91162990E-12-0.36457470E+05 0.57132450E+02 4 AC16H33 C 16H 33 0 0G 300.00 5000.00 1000.00 1 0.46366450E+02 0.72447630E-01-0.21942500E-04 0.32317910E-08-.018886260E-12 2 -0.42723230E+05-0.20078890E+03-0.34088630E+01 0.19581810E+00-0.13131040E-03 3 0.45474210E-07-0.66727880E-11-0.27441020E+05 0.61900410E+02 4 BC16H33 C 16H 33 0 0G 300.00 5000.00 1000.00 1 0.45750660E+02 0.72969220E-01-0.22124390E-04 0.32617030E-08-0.19076370E-12 2 -0.43043270E+05-0.19717810E+03-0.26110020E+01 0.19108860E+00-0.12373750E-03 3 0.40017750E-07-0.50916800E-11-0.28079110E+05 0.58552690E+02 4 CC16H33 C 16H 33 0 0G 300.00 5000.00 1000.00 1 0.45982110E+02 0.72518890E-01-0.21921560E-04 0.32249130E-08-0.18834250E-12 2 -0.43087550E+05-0.19836140E+03-0.33415960E+01 0.19631530E+00-.13514550E-03 3 0.50077710E-07-0.83021880E-11-0.28011150E+05 0.61581180E+02 4 DC16H33 C 16H 33 0 0G 300.00 5000.00 1000.00 1 0.45982110E+02 0.72518890E-01-0.21921560E-04 0.32249130E-08-0.18834250E-12 2 -0.43087550E+05-0.19836140E+03-0.33415960E+01 0.19631530E+00-0.13514550E-03 3 0.50077710E-07-0.83021880E-11-0.28011150E+05 0.61581180E+02 4 EC16H33 C 16H 33 0 0G 300.00 5000.00 1000.00 1 0.45982110E+02 0.72518890E-01-0.21921560E-04 0.32249130E-08-0.18834250E-12 2 -0.43087550E+05-0.19836140E+03-0.33415960E+01 0.19631530E+00-0.13514550E-03 3 0.50077710E-07-0.83021880E-11-0.28011150E+05 0.61581180E+02 4 FC16H33 C 16H 33 0 0G 300.00 5000.00 1000.00 1 0.45982110E+02 0.72518890E-01-0.21921560E-04 0.32249130E-08-0.18834250E-12 2 -0.43087550E+05-0.19836140E+03-0.33415960E+01 0.19631530E+00-0.13514550E-03 3 0.50077710E-07-0.83021880E-11-0.28011150E+05 0.61581180E+02 4 GC16H33 C 16H 33 0 0G 300.00 5000.00 1000.00 1 0.45982110E+02 0.72518890E-01-0.21921560E-04 0.32249130E-08-0.18834250E-12 2 -0.43087550E+05-0.19836140E+03-0.33415960E+01 0.19631530E+00-0.13514550E-03 3 0.50077710E-07-0.83021880E-11-0.28011150E+05 0.61581180E+02 4 HC16H33 C 16H 33 0 0G 300.00 5000.00 1000.00 1 0.45982110E+02 0.72518890E-01-0.21921560E-04 0.32249130E-08-0.18834250E-12 2 -0.43087550E+05-0.19836140E+03-0.33415960E+01 0.19631530E+00-0.13514550E-03 3 0.50077710E-07-0.83021880E-11-0.28011150E+05 0.61581180E+02 4 NC16H34 C 16H 34 0 0G 300.00 5000.00 1000.00 1 0.44299910E+02 0.79034080E-01-0.25177990E-04 0.38413410E-08-0.22981610E-12 2 -0.66521470E+05-0.19246350E+03-0.27447460E+01 0.18821260E+00-0.10663940E-03 3 0.22098960E-07 0.80969840E-12-0.51684560E+05 0.57715970E+02 4 A3R5AC C 18H 11 0 0G 300.00 5000.00 1000.00 1 1.86616100E+01 7.96895780E-02-4.19820460E-05 1.05647120E-08-1.03402630E-12 2 6.34353960E+04-7.26940990E+01-7.73497320E+00 1.60722820E-01-1.31553210E-04 3 5.12592030E-08-6.82850430E-12 7.01576860E+04 6.12831710E+01 4 DIA2CH2 C 22H 18 0 0G 300.00 5000.00 1000.00 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 PROD1 C 3H 4O 30 0G 300.00 5000.00 1000.00 1 0.13047850E+02 0.10167370E-01-0.25719350E-05 0.33362040E-09-0.17939840E-13 2 -0.31891980E+05-0.39968790E+02 0.20895850E+01 0.39992280E-01-0.35532220E-04 3 0.19188380E-07-0.47754790E-11-0.28621590E+05 0.17287920E+02 4 PROD C 5H 8O 20 0G 300.00 5000.00 1000.00 1 0.13047850E+02 0.10167370E-01-0.25719350E-05 0.33362040E-09-0.17939840E-13 2 -0.31891980E+05-0.39968790E+02 0.20895850E+01 0.39992280E-01-0.35532220E-04 3 0.19188380E-07-0.47754790E-11-0.28621590E+05 0.17287920E+02 4 THP C 5H 10O 10 0G 300.00 5000.00 1000.00 1 0.26997980E+02 0.82626530E-02-0.16632740E-05 0.18021680E-09-0.84882550E-14 2 -0.39372520E+05-0.12664340E+03-0.40734100E+00 0.62871920E-01-0.34465610E-04 3 0.54845390E-08 0.28399170E-12-0.29722310E+05 0.22616490E+02 4 THPY C 5H 9O 10 0G 300.00 5000.00 1000.00 1 0.17546660E+02 0.19807730E-01-0.74180950E-05 0.13421690E-08-0.92293690E-13 2 -0.14342020E+05-0.67273700E+02-0.14626050E+02 0.15482120E+00-0.23797630E-03 3 0.18633090E-06-0.57363510E-10-0.76162000E+04 0.87888100E+02 4 P1 C 3H 6O 10 0G 300.00 5000.00 1000.00 1 0.27209170E+02 0.55537530E-02-0.79769190E-06 0.67343080E-10-0.27378890E-14 2 -0.18736620E+05-0.12622740E+03-0.36025800E-02 0.62234230E-01-0.40525760E-04 3 0.12368910E-07-0.20420970E-11-0.92889110E+04 0.21344630E+02 4 P2 C 4H 6O 10 0G 300.00 5000.00 1000.00 1 0.27209170E+02 0.55537530E-02-0.79769190E-06 0.67343080E-10-0.27378890E-14 2 -0.18736620E+05-0.12622740E+03-0.36025800E-02 0.62234230E-01-0.40525760E-04 3 0.12368910E-07-0.20420970E-11-0.92889110E+04 0.21344630E+02 4 DME C 2H 6O 10 0G 300.00 6000.00 1000.00 1 0.56483880E+01 0.16338220E-01-0.58680268E-05 0.94683462E-09-0.56650169E-13 2 -0.25100722E+05-0.59623267E+01 0.53055789E+01-0.21421160E-02 0.53085949E-04 3 -0.62313044E-07 0.23072397E-10-0.23979910E+05 0.71342649E+00-0.22136501E+05 4 MEOCH2 C 2H 5O 10 0G 300.00 5000.00 1000.00 1 0.93669370E+01 0.71692400E-02-0.15181330E-05 0.17225300E-09-0.84473960E-14 2 -0.56373730E+04-0.23691020E+02 0.11408140E+01 0.30535690E-01-0.33821690E-04 3 0.25411360E-07-0.80753590E-11-0.30230180E+04 0.19522040E+02 4 RO2 C 2H 5O 30 0G 300.00 5000.00 1000.00 1 0.16371070E+02 0.44802360E-02-0.66146320E-06 0.56440420E-10-0.22719990E-14 2 -0.25360970E+05-0.59651630E+02-0.39364500E+00 0.45284040E-01-0.35755190E-04 3 0.12929460E-07-0.18199730E-11-0.20154960E+05 0.29061390E+02 4 RO2H C 2H 6O 30 0G 300.00 5000.00 1000.00 1 0.16534920E+02 0.65172200E-02-0.13621270E-05 0.15353060E-09-0.75244900E-14 2 -0.42885140E+05-0.59543130E+02 0.82160930E+00 0.42191160E-01-0.26934380E-04 3 0.51861950E-08 0.56958370E-12-0.37858300E+05 0.24290950E+02 4 RO C 2H 5O 20 0G 300.00 5000.00 1000.00 1 0.14136320E+02 0.40900890E-02-0.57923210E-06 0.47009980E-10-0.17824810E-14 2 -0.24317560E+05-0.51056470E+02-0.17750020E+01 0.41136360E-01-0.31703290E-04 3 0.12213280E-07-0.21782610E-11-0.19160960E+05 0.33859490E+02 4 QO2H C 2H 5O 30 0G 300.00 5000.00 1000.00 1 0.16759950E+02 0.36659510E-02-0.47077680E-06 0.37688770E-10-0.15575900E-14 2 -0.22523830E+05-0.57891240E+02-0.41368670E-01 0.51167060E-01-0.54874510E-04 3 0.31802830E-07-0.80529610E-11-0.17669490E+05 0.29293400E+02 4 O2QO2H C 2H 5O 50 0G 300.00 5000.00 1000.00 1 0.20065420E+02 0.49467460E-02-0.68187720E-06 0.51914110E-10-0.17481180E-14 2 -0.40028230E+05-0.72412040E+02-0.20297490E+01 0.65644210E-01-0.57133160E-04 3 0.19271020E-07-0.13739410E-11-0.33995040E+05 0.41680810E+02 4 HO2QO C 2H 4O 40 0G 300.00 5000.00 1000.00 1 0.71282280E+01 0.18884270E-01-0.68278910E-05 0.11378650E-08-0.72287880E-13 2 -0.59074080E+05-0.42532350E+00-0.11560080E+01 0.51376260E-01-0.42924610E-04 3 0.12508750E-07 0.43121890E-12-0.57947020E+05 0.38440350E+02 4 OQO C 2H 3O 30 0G 300.00 5000.00 1000.00 1 0.62539030E+01 0.13302680E-01-0.40159000E-05 0.59023010E-09-0.34449120E-13 2 -0.41026130E+05-0.87425230E+00-0.37282360E+01 0.50148260E-01-0.47266980E-04 3 0.19099290E-07-0.21583450E-11-0.39252230E+05 0.47221180E+02 4 CH3O3 C 1H 3O 30 0G 300.00 5000.00 1000.00 1 0.65293950E+01 0.13690880E-01-0.48712490E-05 0.80277180E-09-0.50610280E-13 2 -0.45021240E+05-0.58936040E+01 0.85531940E+00 0.29057660E-01-0.18263180E-04 3 0.42703160E-08 0.17189620E-12-0.43477960E+05 0.23419240E+02 4 MEOET C 3H 8O 10 0G 300.00 5000.00 1000.00 1 0.20930080E+02 0.32984240E-02-0.41537680E-06 0.32704840E-10-0.13376920E-14 2 -0.35820450E+05-0.89759930E+02 0.14295920E+01 0.35709000E-01-0.13026530E-04 3 -0.45836220E-09 0.19074010E-12-0.28237180E+05 0.18955340E+02 4 DMM C 3H 8O 20 0G 300.00 5000.00 1000.00 1 0.13943320E+02 0.16649970E-01-0.50872080E-05 0.75297700E-09-0.44099100E-13 2 -0.48385350E+05-0.48844460E+02-0.66819490E+00 0.51447050E-01-0.31940570E-04 3 0.71624700E-08 0.20812320E-12-0.43874070E+05 0.28518340E+02 4 DMMY C 3H 7O 20 0G 300.00 5000.00 1000.00 1 0.15418570E+02 0.11306370E-01-0.26672970E-05 0.32622520E-09-0.16725300E-13 2 -0.28464270E+05-0.54003790E+02-0.14644240E+01 0.59959190E-01-0.58764740E-04 3 0.32663510E-07-0.80191200E-11-0.23692390E+05 0.33237180E+02 4 IDMMY C 3H 7O 20 0G 300.00 5000.00 1000.00 1 0.14975550E+02 0.11466820E-01-0.26971810E-05 0.33016630E-09-0.16994100E-13 2 -0.27905960E+05-0.51955090E+02-0.15920890E+01 0.61774640E-01-0.65975420E-04 3 0.40811120E-07-0.10946770E-10-0.23333770E+05 0.33060180E+02 4 HCOOCH3 C 2H 4O 20 0G 300.00 5000.00 1000.00 1 0.65293950E+01 0.13690880E-01-0.48712490E-05 0.80277180E-09-0.50610280E-13 2 -0.45021240E+05-0.58936040E+01 0.85531940E+00 0.29057660E-01-0.18263180E-04 3 0.42703160E-08 0.17189620E-12-0.43477960E+05 0.23419240E+02 4 HCOOCH2 C 2H 3O 20 0G 300.00 5000.00 1000.00 1 0.84688990E+01 0.73640590E-02-0.17983670E-05 0.22659690E-09-0.11908970E-13 2 -0.24810740E+05-0.14210080E+02 0.11617780E-01 0.37900980E-01-0.45887110E-04 3 0.30573150E-07-0.83401430E-11-0.22846660E+05 0.27684740E+02 4 COOCH3 C 2H 3O 20 0G 300.00 5000.00 1000.00 1 0.76386100E+01 0.81027150E-02-0.20418820E-05 0.26388950E-09-0.14141370E-13 2 -0.24757140E+05-0.10011650E+02 0.12541050E+01 0.27352470E-01-0.24686700E-04 3 0.13231040E-07-0.31956130E-11-0.23054730E+05 0.22636580E+02 4 OCH2OCH3 C 2H 5O 20 0G 300.00 5000.00 1000.00 1 0.14136320E+02 0.40900890E-02-0.57923210E-06 0.47009980E-10-0.17824810E-14 2 -0.24317560E+05-0.51056470E+02-0.17750020E+01 0.41136360E-01-0.31703290E-04 3 0.12213280E-07-0.21782610E-11-0.19160960E+05 0.33859490E+02 4 DMMYO2 C 3H 7O 40 0G 300.00 5000.00 1000.00 1 0.18592180E+02 0.12853730E-01-0.30460260E-05 0.37391460E-09-0.19225980E-13 2 -0.45922180E+05-0.67113810E+02-0.33985790E+01 0.74061510E-01-0.60129700E-04 3 0.19249830E-07-0.10324630E-11-0.40023740E+05 0.46088410E+02 4 DMMO2H C 3H 7O 40 0G 300.00 5000.00 1000.00 1 0.18807680E+02 0.11677180E-01-0.25775460E-05 0.30089490E-09-0.14997040E-13 2 -0.42623520E+05-0.64776940E+02-0.33058950E+01 0.82680580E-01-0.88681370E-04 3 0.48495920E-07-0.10982460E-10-0.37165630E+05 0.46703620E+02 4 O2DMMO2H C 3H 7O 60 0G 300.00 5000.00 1000.00 1 0.29266400E+01 0.14879800E-02-0.56848000E-06 0.10097000E-09-0.67500000E-14 2 -0.92280000E+03 0.59810000E+01 0.32986800E+01 0.14082400E-02-0.39632200E-05 3 0.56415100E-08-0.24448500E-11-0.10209000E+04 0.39500000E+01 4 HO2DMMO C 3H 6O 50 0G 300.00 5000.00 1000.00 1 0.29266400E+01 0.14879800E-02-0.56848000E-06 0.10097000E-09-0.67500000E-14 2 -0.92280000E+03 0.59810000E+01 0.32986800E+01 0.14082400E-02-0.39632200E-05 3 0.56415100E-08-0.24448500E-11-0.10209000E+04 0.39500000E+01 4 ODMMO C 3H 5O 40 0G 300.00 5000.00 1000.00 1 0.29266400E+01 0.14879800E-02-0.56848000E-06 0.10097000E-09-0.67500000E-14 2 -0.92280000E+03 0.59810000E+01 0.32986800E+01 0.14082400E-02-0.39632200E-05 3 0.56415100E-08-0.24448500E-11-0.10209000E+04 0.39500000E+01 4 DMMYO2H C 3H 8O 40 0G 300.00 5000.00 1000.00 1 0.29266400E+01 0.14879800E-02-0.56848000E-06 0.10097000E-09-0.67500000E-14 2 -0.92280000E+03 0.59810000E+01 0.32986800E+01 0.14082400E-02-0.39632200E-05 3 0.56415100E-08-0.24448500E-11-0.10209000E+04 0.39500000E+01 4 AA C 2H 5O 20 0G 300.00 5000.00 1000.00 1 0.29266400E+01 0.14879800E-02-0.56848000E-06 0.10097000E-09-0.67500000E-14 2 -0.92280000E+03 0.59810000E+01 0.32986800E+01 0.14082400E-02-0.39632200E-05 3 0.56415100E-08-0.24448500E-11-0.10209000E+04 0.39500000E+01 4 IDMMYO2 C 3H 7O 40 0G 300.00 5000.00 1000.00 1 0.18592180E+02 0.12853730E-01-0.30460260E-05 0.37391460E-09-0.19225980E-13 2 -0.45922180E+05-0.67113810E+02-0.33985790E+01 0.74061510E-01-0.60129700E-04 3 0.19249830E-07-0.10324630E-11-0.40023740E+05 0.46088410E+02 4 IDMMO2H C 3H 7O 40 0G 300.00 5000.00 1000.00 1 0.18807680E+02 0.11677180E-01-0.25775460E-05 0.30089490E-09-0.14997040E-13 2 -0.42623520E+05-0.64776940E+02-0.33058950E+01 0.82680580E-01-0.88681370E-04 3 0.48495920E-07-0.10982460E-10-0.37165630E+05 0.46703620E+02 4 O2IDMO2H C 3H 7O 60 0G 300.00 5000.00 1000.00 1 0.29266400E+01 0.14879800E-02-0.56848000E-06 0.10097000E-09-0.67500000E-14 2 -0.92280000E+03 0.59810000E+01 0.32986800E+01 0.14082400E-02-0.39632200E-05 3 0.56415100E-08-0.24448500E-11-0.10209000E+04 0.39500000E+01 4 HO2IDMO C 3H 6O 50 0G 300.00 5000.00 1000.00 1 0.29266400E+01 0.14879800E-02-0.56848000E-06 0.10097000E-09-0.67500000E-14 2 -0.92280000E+03 0.59810000E+01 0.32986800E+01 0.14082400E-02-0.39632200E-05 3 0.56415100E-08-0.24448500E-11-0.10209000E+04 0.39500000E+01 4 OIDMO C 3H 5O 40 0G 300.00 5000.00 1000.00 1 0.29266400E+01 0.14879800E-02-0.56848000E-06 0.10097000E-09-0.67500000E-14 2 -0.92280000E+03 0.59810000E+01 0.32986800E+01 0.14082400E-02-0.39632200E-05 3 0.56415100E-08-0.24448500E-11-0.10209000E+04 0.39500000E+01 4 HCOCH3 C 2H 4O 10 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.43660000E+01 4 HOCH2OOH C 1H 4O 30 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.43660000E+01 4 HO2QO2H C 2H 6O 50 0G 300.00 5000.00 1000.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74540000E+03 0.43660000E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74540000E+03 0.43660000E+01 4 OQHO C 2H 4O 30 0G 300.00 5000.00 1000.00 1 0.11469110E+02-0.69553890E-03-0.22531220E-07-0.28898290E-11 0.13803180E-15 2 -0.24688950E+05-0.37277840E+02-0.16707700E+01 0.27714680E-01-0.22964200E-04 3 0.10139530E-07-0.24694330E-11-0.20148640E+05 0.33786450E+02 4 CH3NO C 1H 3N 1O 1G 0300.00 4000.00 1500.00 1 0.08820547E+02 0.03706233E-01-0.02894741E-05-0.01897910E-08 0.03237544E-12 2 0.05362862E+05-0.02213220E+03 0.02109955E+02 0.01517822E+00-0.07071789E-04 3 0.01510611E-07-0.01604204E-11 0.08293612E+05 0.01569702E+03 4 CH3NO2 C 1H 3N 1O 2G 0300.00 4000.00 1500.00 1 0.72579584E+01 0.97425506E-02-0.32998314E-05 0.49756554E-09-0.27304449E-13 2 -0.12274141E+05-0.12651306E+02 0.16658440E+01 0.18138818E-01 0.12019345E-05 3 -0.12436082E-07 0.56004723E-11-0.10272887E+05 0.18234782E+02-0.89874477E+04 4 CH3ONO C 1H 3N 1O 2G 0300.00 4000.00 1500.00 1 0.01136129E+03 0.04159349E-01-0.04145670E-05-0.01695140E-08 0.03028732E-12 2 -0.01281482E+06-0.03545435E+03 0.01490345E+02 0.02645433E+00-0.02112332E-03 3 0.09414399E-07-0.01811205E-10-0.09125782E+05 0.01813766E+03 4 CH3ONO2 C 1H 3N 1O 3G 0300.00 4000.00 1500.00 1 0.01436189E+03 0.04112243E-01-0.05113052E-05-0.01496436E-08 0.03012156E-12 2 -0.01972440E+06-0.05131842E+03 0.07803354E+01 0.03454204E+00-0.02822328E-03 3 0.01232324E-06-0.02302164E-10-0.01465346E+06 0.02245752E+03 4 CN C 1N 1 G 0300.00 5000.00 1000.00 1 0.03720120E+02 0.01518351E-02 0.01987381E-05-0.03798371E-09 0.01328230E-13 2 0.05111626E+06 0.02888597E+02 0.03663204E+02-0.01156529E-01 0.02163409E-04 3 0.01854208E-08-0.08214695E-11 0.05128118E+06 0.03739016E+02 4 CN2 C 1N 2 G 0300.00 5000.00 1000.00 1 0.05567064E+02 0.02100501E-01-0.09010517E-05 0.01718572E-08-0.01206255E-12 2 0.05489968E+06-0.05630054E+02 0.03039964E+02 0.08812105E-01-0.07605508E-04 3 0.03554357E-07-0.08746100E-11 0.05563268E+06 0.07555298E+02 4 CNN C 1N 2 G 0300.00 5000.00 1000.00 1 0.04785930E+02 0.02559554E-01-0.01003133E-04 0.01807149E-08-0.01227383E-12 2 0.06870411E+06-0.02953957E+01 0.03524436E+02 0.07271923E-01-0.08272698E-04 3 0.05628705E-07-0.01641576E-10 0.06899647E+06 0.05932445E+02 4 CNO C 1N 1O 1 G 0300.00 4000.00 1500.00 1 0.06328598E+02 0.07390401E-02-0.01110761E-05-0.01846498E-09 0.04400816E-13 2 0.04683387E+06-0.09091839E+02 0.03819863E+02 0.06416255E-01-0.05303312E-04 3 0.02308211E-07-0.04256414E-11 0.04775979E+06 0.04507300E+02 4 H2CN H 2C 1N 1 G 0300.00 4000.00 1000.00 1 0.05209703E+02 0.02969291E-01-0.02855589E-05-0.01635550E-08 0.03043259E-12 2 0.02767711E+06-0.04444478E+02 0.02851661E+02 0.05695233E-01 0.01071140E-04 3 -0.01622612E-07-0.02351108E-11 0.02863782E+06 0.08992751E+02 4 H2CNCH2 C 2H 4N 1 G 0300.00 4000.00 1500.00 1 0.01065385E+03 0.05191287E-01-0.05816522E-05-0.02206912E-08 0.04101341E-12 2 0.02345063E+06-0.03469895E+03-0.01203076E+01 0.03225369E+00-0.02968723E-03 3 0.01527290E-06-0.03242500E-10 0.02728820E+06 0.02297042E+03 4 H2CNCH2O C 2H 4N 1O 1G 0300.00 4000.00 1500.00 1 0.01327652E+03 0.04830938E-01-0.04858949E-05-0.02009495E-08 0.03640181E-12 2 0.01624962E+06-0.04713094E+03-0.01978522E+01 0.03341279E+00-0.02432022E-03 3 0.09438643E-07-0.01604050E-10 0.02141154E+06 0.02658265E+03 4 H2CNCHO C 2H 3N 1O 1G 0300.00 4000.00 1500.00 1 0.01196792E+03 0.03915428E-01-0.03860933E-05-0.01696877E-08 0.03041050E-12 2 -0.05902236E+05-0.03958545E+03 0.01096066E+02 0.02577215E+00-0.01711630E-03 3 0.05880104E-07-0.08956774E-11-0.01612063E+05 0.02032528E+03 4 H2CNH C 1H 3N 1 G 0300.00 4000.00 1000.00 1 0.05221589E+02 0.04748526E-01-0.04179159E-05-0.02606612E-08 0.04703140E-12 2 0.08657219E+05-0.04500776E+02 0.02365879E+02 0.06780570E-01 0.02423000E-04 3 -0.06157824E-08-0.01615097E-10 0.09971141E+05 0.01230718E+03 4 H2CNNHO C 1H 3N 2O 1G 0300.00 4000.00 1500.00 1 0.01157754E+03 0.04489180E-01-0.05033233E-05-0.01651066E-08 0.03069139E-12 2 0.01986783E+06-0.03656958E+03 0.05954945E+01 0.03239559E+00-0.02993966E-03 3 0.01489054E-06-0.03022863E-10 0.02364485E+06 0.02192790E+03 4 H2CNNO C 1H 2N 2O 1G 0300.00 4000.00 1500.00 1 0.01016234E+03 0.03065936E-01-0.03082820E-05-0.01194424E-08 0.02169867E-12 2 0.02494088E+06-0.02762275E+03 0.02498334E+02 0.01993009E+00-0.01557879E-03 3 0.06838956E-07-0.01313250E-10 0.02786476E+06 0.01417025E+03 4 H2CNNO2 H 2C 1N 2O 2G 0300.00 4000.00 1000.00 1 0.01140794E+03 0.04564542E-01-0.04600304E-05-0.02513539E-08 0.04782211E-12 2 0.01242142E+06-0.03165238E+03 0.03534317E+02 0.01811272E+00 0.02394018E-05 3 -0.01080024E-06 0.04222725E-10 0.01509006E+06 0.01131138E+03 4 H2CNO C 1H 2N 1O 1G 0300.00 4000.00 1500.00 1 0.08485639E+02 0.02633277E-01-0.03017498E-05-0.08341916E-09 0.01593977E-12 2 0.01716434E+06-0.02052156E+03 0.01045856E+02 0.02126494E+00-0.01962754E-03 3 0.09659592E-07-0.01941069E-10 0.01974611E+06 0.01919718E+03 4 H2CNO2 C 1H 2N 1O 2G 0300.00 4000.00 1500.00 1 0.01127481E+03 0.02584711E-01-0.03934331E-05-0.05614969E-09 0.01392400E-12 2 0.01360470E+06-0.03461951E+03 0.01165696E+02 0.02890490E+00-0.02817663E-03 3 0.01387569E-06-0.02727595E-10 0.01694546E+06 0.01888293E+03 4 H2CONO C 1H 2N 1O 2G 0300.00 4000.00 1500.00 1 0.01075754E+03 0.02983288E-01-0.04123564E-05-0.08096724E-09 0.01720195E-12 2 0.01230253E+06-0.02976009E+03 0.02120026E+02 0.02709056E+00-0.02799616E-03 3 0.01479145E-06-0.03074997E-10 0.01504327E+06 0.01546092E+03 4 H2NNO H 2N 2O 1 G 0300.00 4000.00 1500.00 1 0.07759737E+02 0.03025701E-01-0.02888916E-05-0.01262990E-08 0.02195026E-12 2 0.05894193E+05-0.01647713E+03 0.02088916E+02 0.01684997E+00-0.01428977E-03 3 0.06830147E-07-0.01368985E-10 0.07907340E+05 0.01394381E+03 4 H2NO H 2N 1O 1 G 0300.00 4000.00 1500.00 1 0.05673346E+02 0.02298837E-01-0.01774446E-05-0.01103482E-08 0.01859762E-12 2 0.05569325E+05-0.06153540E+02 0.02530590E+02 0.08596035E-01-0.05471030E-04 3 0.02276249E-07-0.04648073E-11 0.06868030E+05 0.01126651E+03 4 H2NOH H 3N 1O 1 G 0300.00 4000.00 1500.00 1 0.06764633E+02 0.03047036E-01-0.02777798E-05-0.01250487E-08 0.02191094E-12 2 -0.09026701E+05-0.01269845E+03 0.01407003E+02 0.01658498E+00-0.01463594E-03 3 0.07318354E-07-0.01511897E-10-0.07158596E+05 0.01589649E+03 4 H3CONHO C 1H 4N 1O 2G 0300.00 4000.00 1500.00 1 0.01249270E+03 0.04773900E-01-0.04717255E-05-0.01987935E-08 0.03599460E-12 2 -0.02354754E+05-0.03945442E+03 0.01930733E+02 0.02865910E+00-0.02313063E-03 3 0.01068402E-06-0.02139376E-10 0.01638891E+05 0.01796108E+03 4 HCN H 1C 1N 1 G 0300.00 4000.00 1000.00 1 0.03426457E+02 0.03924190E-01-0.01601138E-04 0.03161966E-08-0.02432850E-12 2 0.01485552E+06 0.03607795E+02 0.02417787E+02 0.09031856E-01-0.01107727E-03 3 0.07980141E-07-0.02311141E-10 0.01501044E+06 0.08222891E+02 4 HCNH C 1H 2N 1 G 0300.00 4000.00 1000.00 1 0.04923293E+02 0.03332897E-01-0.03370897E-05-0.01901619E-08 0.03531825E-12 2 0.03132669E+06-0.01632509E+02 0.02759456E+02 0.06103387E-01 0.07713149E-05 3 -0.02063094E-07 0.01931920E-11 0.03217247E+06 0.01057489E+03 4 HCNO H 1C 1N 1O 1G 0250.00 4000.00 1000.00 1 0.06692412E+02 0.02368360E-01-0.02371510E-05-0.01275503E-08 0.02407137E-12 2 0.01694737E+06-0.01245434E+03 0.03184859E+02 0.09752316E-01-0.01280203E-04 3 -0.06163104E-07 0.03226275E-10 0.01797907E+06 0.06123844E+02 4 HN(OH)2 H 3N 1O 2 G 0300.00 4000.00 1500.00 1 0.09963640E+02 0.02864737E-01-0.03812930E-05-0.07443356E-09 0.01610124E-12 2 -0.01662184E+06-0.02871770E+03 0.03244199E+01 0.02850544E+00-0.02753934E-03 3 0.01337294E-06-0.02571777E-10-0.01354499E+06 0.02201480E+03 4 HN3 H 1N 3 G 0300.00 4000.00 1000.00 1 0.06023015E+02 0.02454362E-01-0.02404279E-05-0.01322973E-08 0.02474146E-12 2 0.03394051E+06-0.07015537E+02 0.03621003E+02 0.06030785E-01 0.04054460E-05 3 -0.02545271E-07 0.06174280E-11 0.03482373E+06 0.06333769E+02 4 HNC H 1C 1N 1 G 0300.00 5000.00 1500.00 1 0.05283464E+02 0.01092476E-01-0.01170865E-05-0.02308672E-09 0.03950673E-13 2 0.02012958E+06-0.06388218E+02 0.03592377E+02 0.05561340E-01-0.05936823E-04 3 0.03782329E-07-0.09365092E-11 0.02079803E+06 0.02732160E+02 4 HNCN C 1H 1N 2 G 0300.00 4000.00 1500.00 1 0.07251951E+02 0.01587363E-01-0.01995579E-05-0.04841944E-09 0.09908280E-13 2 0.03563666E+06-0.01312080E+03 0.02951908E+02 0.01245028E+00-0.01161611E-03 3 0.05786108E-07-0.01175004E-10 0.03712483E+06 0.09811426E+02 4 HNCNH C 1H 2N 2 G 0300.00 4000.00 1500.00 1 0.08374143E+02 0.02366143E-01-0.03502324E-05-0.04391102E-09 0.01096859E-12 2 0.01461088E+06-0.02107393E+03 0.01001985E+02 0.02464016E+00-0.02759770E-03 3 0.01532472E-06-0.03268280E-10 0.01679368E+06 0.01694325E+03 4 HNCO H 1C 1N 1O 1G 0300.00 4000.00 1400.00 1 0.06545307E+02 0.01965760E-01-0.01562664E-05-0.01074318E-08 0.01874680E-12 2 -0.01664773E+06-0.01003880E+03 0.03858467E+02 0.06390342E-01-0.09016628E-05 3 -0.01898224E-07 0.07651380E-11-0.01562343E+06 0.04882493E+02 4 HNNHO H 2N 2O 1 G 0300.00 4000.00 1500.00 1 0.07462348E+02 0.03113521E-01-0.02614534E-05-0.01394601E-08 0.02363352E-12 2 0.07517607E+05-0.01619293E+03 0.07974964E+01 0.01693171E+00-0.01141086E-03 3 0.04201242E-07-0.06926417E-11 0.01010665E+06 0.02038765E+03 4 HNNO H 1N 2O 1 G 0300.00 4000.00 1500.00 1 0.06991217E+02 0.01875970E-01-0.02124584E-05-0.06710472E-09 0.01230508E-12 2 0.02497566E+06-0.01123523E+03 0.02238298E+02 0.01359200E+00-0.01179873E-03 3 0.05392971E-07-0.01010859E-10 0.02660259E+06 0.01413679E+03 4 HNNONO H 1N 3O 2 G 0300.00 4000.00 1500.00 1 0.01246747E+03 0.02018438E-01-0.03674474E-05-0.03459117E-09 0.01090810E-12 2 0.02452278E+06-0.03868309E+03 0.02642670E+02 0.02625418E+00-0.02477878E-03 3 0.01184374E-06-0.02298757E-10 0.02793182E+06 0.01383705E+03 4 HNO H 1N 1O 1 G 0300.00 5000.00 1000.00 1 0.03615144E+02 0.03212486E-01-0.01260337E-04 0.02267298E-08-0.01536236E-12 2 0.01066191E+06 0.04810264E+02 0.02784403E+02 0.06609646E-01-0.09300223E-04 3 0.09437980E-07-0.03753146E-10 0.01091878E+06 0.09035629E+02 4 HNO2 H 1N 1O 2 G 0300.00 4000.00 1500.00 1 0.06479630E+02 0.01995274E-01-0.01740387E-05-0.09695872E-09 0.01701480E-12 2 -0.09999271E+05-0.01067286E+03 0.01934838E+02 0.01010036E+00-0.04964616E-04 3 0.08701120E-08-0.02324135E-13-0.08105484E+05 0.01473250E+03 4 HNO3 H 1N 1O 3 G 0300.00 5000.00 1000.00 1 0.07003845E+02 0.05811493E-01-0.02333789E-04 0.04288814E-08-0.02959385E-12 2 -0.01889952E+06-0.01047863E+03 0.01353185E+02 0.02220025E+00-0.01978812E-03 3 0.08773908E-07-0.01658384E-10-0.01738563E+06 0.01851868E+03 4 HNOH H 2N 1O 1 G 0300.00 4000.00 1500.00 1 0.06396134E+02 0.01821067E-01-0.01870892E-05-0.07844472E-09 0.01444855E-12 2 0.07859615E+05-0.01040479E+03 0.02125274E+02 0.01066282E+00-0.07602589E-04 3 0.03081642E-07-0.05726498E-11 0.09553544E+05 0.01309672E+03 4 HOCN H 1C 1N 1O 1G 0300.00 4000.00 1400.00 1 0.06022112E+02 0.01929530E-01-0.01455029E-05-0.01045811E-08 0.01794814E-12 2 -0.04040321E+05-0.05866433E+02 0.03789424E+02 0.05387981E-01-0.06518270E-05 3 -0.01420164E-07 0.05367969E-11-0.03135335E+05 0.06667052E+02 4 HONO H 1N 1O 2 G 0300.00 5000.00 1000.00 1 0.05486893E+02 0.04218065E-01-0.01649143E-04 0.02971877E-08-0.02021148E-12 2 -0.01126865E+06-0.02997002E+02 0.02290413E+02 0.01409922E+00-0.01367872E-03 3 0.07498780E-07-0.01876905E-10-0.01043195E+06 0.01328077E+03 4 HONO2 H 1N 1O 3 G 0300.00 4000.00 1500.00 1 0.09756148E+02 0.01900948E-01-0.03240020E-05-0.03976639E-09 0.01100334E-12 2 -0.01942244E+06-0.02690023E+03 0.07877668E+01 0.02382329E+00-0.02205964E-03 3 0.01034048E-06-0.01972857E-10-0.01630442E+06 0.02108964E+03 4 N N 1 G 0300.00 5000.00 1000.00 1 0.02450268E+02 0.01066146E-02-0.07465337E-06 0.01879652E-09-0.01025984E-13 2 0.05611604E+06 0.04448758E+02 0.02503071E+02-0.02180018E-03 0.05420529E-06 3 -0.05647560E-09 0.02099904E-12 0.05609890E+06 0.04167566E+02 4 N2H2 N 2H 2 G 0300.00 5000.00 1000.00 1 0.03371185E+02 0.06039968E-01-0.02303854E-04 0.04062789E-08-0.02713144E-12 2 0.02418172E+06 0.04980585E+02 0.01617999E+02 0.01306312E+00-0.01715712E-03 3 0.01605608E-06-0.06093639E-10 0.02467526E+06 0.01379467E+03 4 N2H3 N 2H 3 G 0300.00 5000.00 1000.00 1 0.04441846E+02 0.07214271E-01-0.02495684E-04 0.03920565E-08-0.02298950E-12 2 0.01664221E+06-0.04275205E+01 0.03174204E+02 0.04715907E-01 0.01334867E-03 3 -0.01919685E-06 0.07487564E-10 0.01727270E+06 0.07557224E+02 4 N2H4 N 2H 4 G 0300.00 5000.00 1000.00 1 0.04977317E+02 0.09595519E-01-0.03547639E-04 0.06124299E-08-0.04029795E-12 2 0.09341219E+05-0.02962990E+02 0.06442606E+00 0.02749730E+00-0.02899451E-03 3 0.01745240E-06-0.04422282E-10 0.01045192E+06 0.02127789E+03 4 N2H4(L) H 4N 2 L 0300.00 0600.00 0450.00 1 0.08890683E+02 0.08330343E-01 0.04945549E-04-0.04909251E-08-0.03355824E-10 2 0.03032250E+05-0.03871433E+03 0.09047444E+02 0.09241592E-01 0.02263547E-04 3 -0.08952247E-07 0.01486863E-09 0.02970393E+05-0.03974034E+03 4 N2O N 2O 1 G 0300.00 5000.00 1000.00 1 0.04718977E+02 0.02873714E-01-0.01197496E-04 0.02250552E-08-0.01575337E-12 2 0.08165811E+05-0.01657250E+02 0.02543058E+02 0.09492193E-01-0.09792775E-04 3 0.06263845E-07-0.01901826E-10 0.08765100E+05 0.09511222E+02 4 N2O4 N 2O 4 G 0300.00 5000.00 1000.00 1 0.01048220E+03 0.05972272E-01-0.02564044E-04 0.04916885E-08-0.03490969E-12 2 -0.02849989E+05-0.02612289E+03 0.03624593E+02 0.02474708E+00-0.02172875E-03 3 0.09927104E-07-0.02222817E-10-0.09128241E+04 0.09457174E+02 4 N3 N 3 G 0300.00 5000.00 1000.00 1 0.05208505E+02 0.02444507E-01-0.01038941E-04 0.01977417E-08-0.01395644E-12 2 0.04796178E+06-0.03612756E+02 0.02882219E+02 0.08930338E-01-0.08539038E-04 3 0.05045585E-07-0.01521248E-10 0.04863468E+06 0.08481757E+02 4 NCN C 1N 2 G 0300.00 4000.00 1500.00 1 0.06652121E+02 0.06108034E-02-0.01389727E-05 0.02695549E-10 0.01669944E-13 2 0.05172403E+06-0.01138517E+03 0.03101270E+02 0.09981674E-01-0.09920701E-04 3 0.04758919E-07-0.08968626E-11 0.05285757E+06 0.07317579E+02 4 NCO C 1N 1O 1 G 0300.00 4000.00 1400.00 1 0.06072346E+02 0.09227829E-02-0.09845574E-06-0.04764123E-09 0.09090445E-13 2 0.01359820E+06-0.08507293E+02 0.03359593E+02 0.05393239E-01-0.08144585E-05 3 -0.01912868E-07 0.07836794E-11 0.01462809E+06 0.06549694E+02 4 NH H 1N 1 G 0300.00 5000.00 1000.00 1 0.02760249E+02 0.01375346E-01-0.04451914E-05 0.07692792E-09-0.05017592E-13 2 0.04207828E+06 0.05857199E+02 0.03339758E+02 0.01253009E-01-0.03491646E-04 3 0.04218812E-07-0.01557618E-10 0.04185047E+06 0.02507181E+02 4 NH2 N 1H 2 G 0300.00 5000.00 1000.00 1 0.02961311E+02 0.02932699E-01-0.09063600E-05 0.01617257E-08-0.01204200E-12 2 0.02191977E+06 0.05777878E+02 0.03432493E+02 0.03299540E-01-0.06613600E-04 3 0.08590947E-07-0.03572047E-10 0.02177228E+06 0.03090111E+02 4 NH3 N 1H 3 G 0300.00 5000.00 1000.00 1 0.02461904E+02 0.06059166E-01-0.02004977E-04 0.03136003E-08-0.01938317E-12 2 -0.06493270E+05 0.07472097E+02 0.02204352E+02 0.01011476E+00-0.01465265E-03 3 0.01447235E-06-0.05328509E-10-0.06525488E+05 0.08127138E+02 4 NNH N 2H 1 G 0250.00 4000.00 1000.00 1 0.04415342E+02 0.01614388E-01-0.01632894E-05-0.08559846E-09 0.01614791E-12 2 0.02788029E+06 0.09042888E+01 0.03501344E+02 0.02053587E-01 0.07170410E-05 3 0.04921348E-08-0.09671170E-11 0.02833347E+06 0.06391837E+02 4 NO N 1O 1 G 300.0 5000.00 1000.00 1 0.03245435E+02 0.01269138E-01-0.05015890E-05 0.09169283E-09-0.06275419E-13 2 0.09800840E+05 0.06417294E+02 0.03376542E+02 0.01253063E-01-0.03302751E-04 3 0.05217810E-07-0.02446263E-10 0.09817961E+05 0.05829590E+02 4 NO2 N 1O 2 G 300.00 5000.00 1000.00 1 0.04682859E+02 0.02462429E-01-0.01042259E-04 0.01976902E-08-0.01391717E-12 2 0.02261292E+05 0.09885985E+01 0.02670600E+02 0.07838501E-01-0.08063865E-04 3 0.06161715E-07-0.02320150E-10 0.02896291E+05 0.01161207E+03 4 NO2- N 1O 2E 1 G 0300.00 5000.00 1000.00 1 0.05043114E+02 0.02166428E-01-0.09455454E-05 0.01816314E-08-0.01238394E-12 2 -0.02621554E+06-0.01445905E+02 0.02448586E+02 0.08982507E-01-0.07853431E-04 3 0.03927277E-07-0.01071694E-10-0.02545097E+06 0.01213060E+03 4 NO3 N 1O 3 G 300.00 5000.00 1000.00 1 0.07120307E+02 0.03246228E-01-0.01431613E-04 0.02797053E-08-0.02013008E-12 2 0.05864479E+05-0.01213730E+03 0.01221076E+02 0.01878797E+00-0.01344321E-03 3 0.01274601E-07 0.01354060E-10 0.07473144E+05 0.01840203E+03 4 OCHNNHO C 1H 2N 2O 2G 0300.00 4000.00 1500.00 1 0.01241397E+03 0.04091551E-01-0.04547841E-05-0.01752324E-08 0.03271472E-12 2 -0.06754774E+05-0.04078722E+03 0.01405275E+02 0.02776281E+00-0.02088466E-03 3 0.08550259E-07-0.01543486E-10-0.02537631E+05 0.01937723E+03 4 ONHNHO H 2N 2O 2 G 0300.00 4000.00 1500.00 1 0.01005510E+03 0.03525461E-01-0.03868362E-05-0.01298654E-08 0.02398500E-12 2 0.07381692E+05-0.02950581E+03 0.07815142E+01 0.02605711E+00-0.02264714E-03 3 0.01049925E-06-0.02012847E-10 0.01062778E+06 0.02017946E+03 4 ONHNOH H 2N 2O 2 G 0300.00 4000.00 1500.00 1 0.01120874E+03 0.02650303E-01-0.03760644E-05-0.06355768E-09 0.01466251E-12 2 -0.05721250E+05-0.03476475E+03 0.01053271E+02 0.02809676E+00-0.02637380E-03 3 0.01270757E-06-0.02478550E-10-0.02244769E+05 0.01937011E+03 4 CH3CN H 3C 2N 1 0G 300.000 3000.000 1000.00 1 0.23924046E+01 0.15618873E-01-0.79120497E-05 0.19372333E-08-0.18611956E-12 2 0.84999377E+04 0.11145236E+02 0.25197531E+01 0.13567523E-01-0.25764077E-05 3 -0.30893967E-08 0.14288692E-11 0.85533762E+04 0.10920868E+02 4 CH2CN H 2C 2N 1 0G 300.000 3000.000 1000.00 1 0.46058146E+01 0.94485160E-02-0.47116329E-05 0.11389957E-08-0.10828942E-12 2 0.29171486E+05 0.10084415E+01 0.25296724E+01 0.18114138E-01-0.18960575E-04 3 0.11944583E-07-0.32544142E-11 0.29592293E+05 0.10993441E+02 4 C2N C 2N 10 00 0G 300.00 5000.00 1000.00 1 0.61515600E+01 0.15116500E-02-0.66294000E-06 0.12861000E-09-0.91600000E-14 2 0.64843200E+05-0.81780000E+01 0.34985400E+01 0.85544300E-02-0.62887000E-05 3 0.86385000E-09 0.49160000E-12 0.65566100E+05 0.55480000E+01 4 C2N2 C 2N 20 00 0G 300.00 5000.00 1000.00 1 0.65480000E+01 0.39847100E-02-0.16342200E-05 0.30386000E-09-0.21110000E-13 2 0.34907200E+05-0.97360000E+01 0.42654600E+01 0.11922570E-01-0.13420140E-04 3 0.91923000E-08-0.27789400E-11 0.35478900E+05 0.17130000E+01 4 HCNN SRI/94C 1N 2H 10 0G 300.000 5000.000 1000.000 1 0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2 0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3 0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4 acenphthln C 12H 8 0 0G 300.000 5000.000 1390.000 01 2.70147843e+01 2.71828096e-02-9.58112341e-06 1.51787074e-09-8.93170047e-14 2 1.74962536e+04-1.26903759e+02-7.67193410e+00 1.13933755e-01-9.43421073e-05 3 3.98406319e-08-6.79990064e-12 2.89828827e+04 5.73814946e+01 4 phnthrn C 14H 10 0 0G 300.000 5000.000 1388.000 01 3.15659624e+01 3.37289576e-02-1.18905510e-05 1.88392365e-09-1.10863384e-13 2 8.86825879e+03-1.53073877e+02-9.00855994e+00 1.33073568e-01-1.06795088e-04 3 4.39063506e-08-7.34436815e-12 2.25433546e+04 6.32918026e+01 4 anthracn mar95 C 14H 10 0 0G 300.000 5000.000 1388.000 1 3.15659624e 01 3.37289576e-02-1.18905510e-05 1.88392365e-09-1.10863384e-13 2 1.16966433e 04-1.53763359e 02-9.00855994e 00 1.33073568e-01-1.06795088e-04 3 4.39063506e-08-7.34436815e-12 2.53717391e 04 6.26023210e 01 4 pyrene C 16H 10 0 0G 300.000 5000.000 1391.000 01 3.60823716e+01 3.51095189e-02-1.23958908e-05 1.96603433e-09-1.15781467e-13 2 9.12869539e+03-1.79465355e+02-1.25665491e+01 1.59372104e-01-1.36490898e-04 3 5.92020337e-08-1.03027934e-11 2.49536627e+04 7.80357719e+01 4 bz(ghi)fln C 18H 10 0 0G 300.00 5000.00 1384.00 1 4.05054085e 01 3.70517492e-02-1.32070880e-05 2.10798899e-09-1.24687094e-13 2 2.94940750e 04-2.08068418e 02-1.15334997e 01 1.62167384e-01-1.29229125e-04 3 5.15294615e-08-8.27457215e-12 4.71589340e 04 7.00760961e 01 4 bz(a)phnthrn C 18H 12 0 0G 300.000 5000.00 1387.00 1 4.04569002e 01 4.18109769e-02-1.47595774e-05 2.34058824e-09-1.37822822e-13 2 1.62338981e 04-2.02290620e 02-1.07783227e 01 1.67404365e-01-1.34917078e-04 3 5.56343589e-08-9.32756932e-12 3.34874835e 04 7.08724949e 01 4 phnthryl-1 C 14H 9 0 0G 300.000 5000.000 1388.000 01 3.11112233e+01 3.15523946e-02-1.11362962e-05 1.76581548e-09-1.03970689e-13 2 3.71953570e+04-1.49327463e+02-7.98403141e+00 1.27481462e-01-1.02881728e-04 3 4.23852392e-08-7.08773054e-12 5.03359816e+04 5.90513227e+01 4 C5H2 20587C 5H 2 G 0300.00 5000.00 1000.00 1 0.01132917e+03 0.07424057e-01-0.02628189e-04 0.04082541e-08-0.02301333e-12 2 0.07878706e+06-0.03617117e+03 0.03062322e+02 0.02709998e+00-0.01009170e-03 3 -0.01272745e-06 0.09167219e-10 0.08114969e+06 0.07071078e+02 4 C5H3 20387C 5H 3 G 0300.00 5000.00 1000.00 1 0.10787622e+02 0.09539619e-01-0.03206744e-04 0.04733323e-08-0.02512135e-12 2 0.06392904e+06-0.03005444e+03 0.04328720e+02 0.02352480e+00-0.05856723e-04 3 -0.12154494e-07 0.07726478e-10 0.06588531e+06 0.04173258e+02 4 C6H2 121686C 6H 2 G 0300.00 5000.00 1000.00 1 0.01275652e+03 0.08034381e-01-0.02618215e-04 0.03725060e-08-0.01878851e-12 2 0.08075469e+06-0.04041263e+03 0.05751085e+02 0.02636720e+00-0.01166760e-03 3 -0.01071450e-06 0.08790297e-10 0.08262013e+06-0.04335532e+02 4 C 121086C 1 G 0300.00 5000.00 1000.00 1 0.02602087e+02-0.01787081e-02 0.09087041e-06-0.01149933e-09 0.03310844e-14 2 0.08542154e+06 0.04195177e+02 0.02498585e+02 0.08085777e-03-0.02697697e-05 3 0.03040729e-08-0.01106652e-11 0.08545878e+06 0.04753459e+02 4 CH3CCCH2 82489C 4H 5 G 0300.00 4000.00 1000.00 1 0.01156506e+03 0.08030297e-01-0.07649450e-05-0.04476534e-08 0.08313260e-12 2 0.03256813e+06-0.03014066e+03 0.05068450e+02 0.01571747e+00 0.02968975e-04 3 -0.04990587e-07-0.02984224e-11 0.03518855e+06 0.06791893e+02 4 C10H10 mar94 C 10H 10 0 0G 300.000 5000. 1394. 1 2.29880333e 01 2.98673083e-02-1.03408159e-05 1.61884929e-09-9.44755534e-14 2 3.83422928e 03-1.04059080e 02-7.70165798e 00 1.04115841e-01-7.97562323e-05 3 3.14343302e-08-5.04355723e-12 1.42169008e 04 5.98250716e 01 4 C10H9 mar94 C 10H 9 0 0G 300.000 5000. 1392. 1 2.27884959e 01 2.78271679e-02-9.71214416e-06 1.52855130e-09-8.95351533e-14 2 1.71260507e 04-1.04051271e 02-7.41682284e 00 1.01265732e-01-7.90577209e-05 3 3.17566399e-08-5.19920372e-12 2.73369737e 04 5.71663310e 01 4 C10H7 mar94 C 10H 7 0 0G 300.000 5000. 1389. 1 2.22235498e 01 2.34663062e-02-8.26559343e-06 1.30886197e-09-7.69933613e-14 2 3.63115865e 04-1.00121829e 02-6.19596125e 00 9.30891227e-02-7.46790703e-05 3 3.06107166e-08-5.09475752e-12 4.58706382e 04 5.13865103e 01 4 C6H4C2H3 mar94 C 8H 7 0 0G 300.000 5000. 1394. 1 1.74540862e 01 2.22040686e-02-9.33350484e-06 1.73528698e-09-1.13685613e-13 2 3.87604904e 04-6.90454166e 01-5.18004315e 00 8.45709724e-02-7.57339260e-05 3 3.38554022e-08-6.01465106e-12 4.55621698e 04 4.89682087e 01 4 C6H4C2H mar94 C 8H 5 0 0G 300.000 5000. 1396. 1 1.68316021e 01 1.67689325e-02-5.80036217e-06 9.07204455e-10-5.29017068e-14 2 5.88280539e 04-6.65053548e 01-5.44701359e 00 8.50347082e-02-8.80141224e-05 3 4.56991772e-08-9.17878229e-12 6.51138786e 04 4.76781849e 01 4 C10H7O mar94 C 10H 7O 1 0G 300.000 5000. 1402. 1 2.73202720e 01 2.06287145e-02-7.07119840e-06 1.10136964e-09-6.41024638e-14 2 1.22677534e 03-1.24813148e 02-3.96924112e 00 9.54479821e-02-7.37031626e-05 3 2.72312623e-08-3.85415426e-12 1.16368615e 04 4.21473784e 01 4 HOC6H4CH3 avg cresol C 7H 8O 1 0G 300.000 5000.000 1400.000 21 1.97311724e+01 2.12245074e-02-7.27602659e-06 1.13158989e-09-6.57395287e-14 2 -2.50451776e+04-8.18783394e+01-4.17663565e+00 8.29479164e-02-6.92618926e-05 3 2.97047387e-08-5.12027914e-12-1.73715284e+04 4.43681107e+01 4 OC6H4O C 6H 4O 2 0G 300.000 5000.000 1392.000 1 1.76110746e 01 1.41943216e-02-5.07129996e-06 8.16903619e-10-4.85496876e-14 2 -2.34113690e 04-7.13061436e 01-1.58664865e 00 6.37661046e-02-5.49903671e-05 3 2.39560303e-08-4.17456412e-12-1.72402562e 04 3.00847710e 01 4 OC6H4CH3 avg cresol C 7H 7O 1 0G 300.000 5000.000 1398.000 11 2.00333477e+01 1.83142467e-02-6.17265091e-06 9.50353551e-10-5.48634044e-14 2 -7.76864165e+03-8.60606102e+01-3.82920147e+00 7.73376217e-02-6.15929083e-05 3 2.43728641e-08-3.80779615e-12 2.89377185e+01 4.06647799e+01 4 C10H7CH3 mar94 C 11H 10 0 0G 300.000 5000.000 1388.000 1 2.51695452e 01 3.06623666e-02-1.07325255e-05 1.69233411e-09-9.92571012e-14 2 1.89171186e 03-1.15036002e 02-5.83569401e 00 1.02894702e-01-7.55130040e-05 3 2.84055718e-08-4.37865877e-12 1.27117089e 04 5.16088842e 01 4 C10H7CH2 mar94 C 11H 9 0 0G 300.000 5000.000 1389.000 1 2.66596107e 01 2.69903845e-02-9.49827903e-06 1.50313533e-09-8.83831941e-14 2 2.10180607e 04-1.22975161e 02-5.51514480e 00 1.06245066e-01-8.57510752e-05 3 3.55122444e-08-5.98055713e-12 3.18146452e 04 4.84291679e 01 4 CH3C6H4CH3 mar94 C 8H 10 0 0G 300.000 5000.000 1383.000 1 1.92046481e 01 2.71029914e-02-9.38013521e-06 1.46814883e-09-8.56704312e-14 2 -8.13026514e 03-8.02552319e 01-2.93330687e 00 7.33286252e-02-4.41794558e-05 3 1.24389436e-08-1.24795155e-12 1.05473316e 02 4.05862967e 01 4 indene C 9H 8 0 0G 300.000 5000.00 1396.00 1 2.00359285e 01 2.47526620e-02-8.58094734e-06 1.34456919e-09-7.85209649e-14 2 9.16275094e 03-8.95126334e 01-8.87165677e 00 9.79080414e-02-8.06284837e-05 3 3.40058981e-08-5.78340781e-12 1.86090957e 04 6.36942952e 01 4 indenyl C 9H 7 0 0G 300.000 5000.00 1396.00 1 1.88496987e 01 2.30750390e-02-7.97012499e-06 1.24573420e-09-7.26203331e-14 2 2.15148314e 04-8.07377133e 01-7.55449024e 00 9.17109694e-02-7.78588594e-05 3 3.40781245e-08-6.00585308e-12 2.99922277e 04 5.86084835e 01 4 CH3CHCCH C 4H 5 0 0G 300.000 5000.000 1558.000 1 1.15707301e 01 1.10521653e-02-3.74679986e-06 5.78988738e-10-3.35056170e-14 2 3.28916203e 04-3.61427241e 01 3.87375812e 00 2.35292310e-02-7.91954580e-06 3 -1.34382648e-09 9.26833346e-13 3.60697147e 04 7.07337245e 00 4 CH3C6H4CH2 mar94 C 8H 9 0 0G 300.000 5000.000 1390.000 1 2.02877023e 01 2.38848411e-02-8.23202298e-06 1.30847851e-09-7.65835818e-14 2 1.12047828e 04-8.57677163e 01-2.37164288e 00 7.61932716e-02-5.46335287e-05 3 2.00939215e-08-3.02944543e-12 1.91590196e 04 3.61877664e 01 4 phnthryl-9 C 14H 9 0 0G 300.000 5000.000 1388.000 01 3.11112233e+01 3.15523946e-02-1.11362962e-05 1.76581548e-09-1.03970689e-13 2 3.71953570e+04-1.49327463e+02-7.98403141e+00 1.27481462e-01-1.02881728e-04 3 4.23852392e-08-7.08773054e-12 5.03359816e+04 5.90513227e+01 4 flrnthn C 16H 10 0 0G 300.000 5000.000 1393.000 01 3.61459490e+01 3.43535281e-02-1.19815211e-05 1.88549603e-09-1.10454694e-13 2 1.72902637e+04-1.76942587e+02-1.03602843e+01 1.51242775e-01-1.25613062e-04 3 5.25039366e-08-8.78103946e-12 3.24950912e+04 6.97013658e+01 4 CH3C6H4C2H3 C 9H 10 0 0G 300.000 5000.000 1387.000 1 2.13664963e+01 2.79354157e-02-9.69178877e-06 1.51917696e-09-8.87326037e-14 2 2.91092188e+03-9.00111261e+01-2.76029596e+00 8.32252436e-02-5.85472575e-05 3 2.14521211e-08-3.26642304e-12 1.14654148e+04 4.00613508e+01 4 CH3C6H4C2H5 C 9H 12 0 0G 300.000 5000.000 1392.000 1 2.29271900e+01 3.04089660e-02-1.03593788e-05 1.60461730e-09-9.29658996e-14 2 -1.21377244e+04-9.84493825e+01-4.41852383e+00 9.35245334e-02-6.54171104e-05 3 2.31989742e-08-3.30851599e-12-2.62791031e+03 4.85805625e+01 4 C-2*4C6H6O C 6H 6O 1 0G 300.000 5000.000 1391.000 1 1.75300059e 01 1.62864885e-02-5.58359441e-06 8.69603626e-10-5.06056366e-14 2 -1.72588518e 04-7.18319753e 01-4.45273335e 00 6.83240663e-02-5.17242629e-05 3 1.90307536e-08-2.72276563e-12-9.84416226e 03 4.57361895e 01 4 C10H7C2H5 C 12H 12 0 0G 300.000 5000.000 1393.000 1 2.89853383e 01 3.39680004e-02-1.17265032e-05 1.83245637e-09-1.06814341e-13 2 -2.18564737e 03-1.33852524e 02-7.57755435e 00 1.23905796e-01-9.74487941e-05 3 3.94103218e-08-6.46891513e-12 1.00243094e 04 6.08512792e 01 4 C10H7C2H3 C 12H 10 0 0G 300.000 5000.000 1391.000 1 2.77976388e 01 3.09394076e-02-1.08192967e-05 1.70494715e-09-9.99533639e-14 2 1.27541446e 04-1.27460553e 02-5.93832671e 00 1.13712471e-01-9.01389066e-05 3 3.69474995e-08-6.18466180e-12 2.41160024e 04 5.23899858e 01 4 C10H7OH C 10H 8O 1 0G 300.000 5000.000 1428.000 1 1.70545603e 01 2.71399777e-02-8.37556985e-06 1.20806091e-09-6.64265060e-14 2 -1.60606637e 04-5.91338880e 01-8.85357874e 00 1.07649510e-01-1.02973597e-04 3 5.04843296e-08-9.60093087e-12-9.23181655e 03 7.26290702e 01 4 C6H5CCO C 8H 5O 1 0G 300.000 5000.000 1391.000 1 2.05717606e 01 1.65626187e-02-5.73631528e-06 8.98556853e-10-5.24719633e-14 2 1.85523144e 04-7.88307218e 01 2.46903285e 00 5.68111793e-02-3.84432919e-05 3 1.22781652e-08-1.44841401e-12 2.49411038e 04 1.89465318e 01 4 C6H5CHCH C 8H 7 0 0G 300.000 5000.000 1394.000 1 1.87665766e 01 2.00619262e-02-6.90883699e-06 1.07799789e-09-6.27759176e-14 2 3.76791153e 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2.52939293e-02-7.88222029e-06 1.14574164e-09-6.33849108e-14 2 6.07484075e 04-7.58842966e 01-6.78519737e 00 1.06840955e-01-1.02126177e-04 3 4.96307371e-08-9.35989752e-12 6.79822243e 04 6.09993781e 01 4 CH3indene C 10H 10 0 0G 300.000 5000.000 1401.000 1 2.39040646e 01 2.70375578e-02-9.03270563e-06 1.38220390e-09-7.94472688e-14 2 5.09404714e 03-1.06679753e 02-9.14899512e 00 1.09556562e-01-8.74133807e-05 3 3.49519155e-08-5.53642343e-12 1.58213324e 04 6.85863711e 01 4 CH3indenyl C 10H 9 0 0G 300.000 5000.000 1390.000 1 2.38506893e 01 2.52731636e-02-8.58286402e-06 1.32818888e-09-7.69478001e-14 2 1.51622968e 04-1.05205264e 02-6.62674973e 00 9.64037943e-02-7.04509486e-05 3 2.50614936e-08-3.45152957e-12 2.55477870e 04 5.81609802e 01 4 CH3phnthrn C 15H 12 0 0G 300.000 5000.000 1388.000 1 3.40214352e 01 3.87599618e-02-1.36026936e-05 2.14870933e-09-1.26179927e-13 2 5.25995697e 03-1.64011170e 02-7.62728502e 00 1.37382953e-01-1.03954898e-04 3 4.03464800e-08-6.40784579e-12 1.96316047e 04 5.92693630e 01 4 fluoryl C 13H 9 0 0G 300.000 5000.000 1396.000 1 2.85044839e 01 3.04765582e-02-1.05975617e-05 1.66399066e-09-9.73157169e-14 2 2.19439847e 04-1.32834253e 02-4.44062707e 00 1.06657923e-01-7.68519310e-05 3 2.73950224e-08-3.85962185e-12 3.33449059e 04 4.41810033e 01 4 fluorene C 13H 10 0 0G 300.000 5000.000 1395.000 1 2.96985895e 01 3.21427935e-02-1.12035135e-05 1.76197485e-09-1.03163382e-13 2 7.02356550e 03-1.41650027e 02-5.72213745e 00 1.12723846e-01-7.94406052e-05 3 2.72147099e-08-3.61392682e-12 1.93888925e 04 4.90956289e 01 4 H2CCCCH2 82489C 4H 4 G 0300.00 4000.00 1000.00 1 0.01062083e+03 0.07199370e-01-0.06806234e-05-0.04021185e-08 0.07378498e-12 2 0.03358798e+06-0.03193583e+03 0.03849007e+02 0.01713169e+00 0.01644270e-04 3 -0.07761590e-07 0.01947860e-10 0.03608372e+06 0.05732121e+02 4 hc4-p(def)pthn C 15H 10 0 0G 300.00 5000.00 1415.00 1 1.39619369e 01 4.98784489e-02-2.31971846e-05 4.76663064e-09-3.36186569e-13 2 2.13577478e 04-4.41337511e 01-1.36773823e 01 1.26167854e-01-1.04742488e-04 3 4.43582654e-08-7.62174914e-12 2.96889303e 04 9.99849629e 01 4 hc4-p(def)pthyl C 15H 9 0 0G 300.000 5000.00 1418.00 1 1.32375618e 01 4.76137169e-02-2.23612429e-05 4.63681279e-09-3.29035851e-13 2 3.59851284e 04-3.80686357e 01-1.15750589e 01 1.16068854e-01-9.55729305e-05 3 4.02161473e-08-6.88164962e-12 4.34790836e 04 9.13398784e 01 4 phnthroxy-1 C 14H 9O 1 0G 300.000 5000.00 1390.00 1 3.62624163e 01 2.85349331e-02-9.85307369e-06 1.54188105e-09-9.00246543e-14 2 5.75509090e 03-1.74288435e 02-6.08031102e 00 1.31413341e-01-1.04559760e-04 3 4.07545657e-08-6.24745604e-12 1.98025213e 04 5.12817845e 01 4 phnthroxy-9 C 14H 9O 1 0G 300.000 5000.00 1390.00 1 3.62624163e 01 2.85349331e-02-9.85307369e-06 1.54188105e-09-9.00246543e-14 2 5.75509090e 03-1.74288435e 02-6.08031102e 00 1.31413341e-01-1.04559760e-04 3 4.07545657e-08-6.24745604e-12 1.98025213e 04 5.12817845e 01 4 bz(a)ndene C 13H 10 0 0G 300.000 5000.00 1393.00 1 2.88955020e 01 3.28685072e-02-1.14625895e-05 1.80325173e-09-1.05598328e-13 2 1.37214468e 04-1.38555082e 02-1.07607312e 01 1.32785410e-01-1.09605089e-04 3 4.62758700e-08-7.88684234e-12 2.67476884e 04 7.18151857e 01 4 bz(a)ndnyl C 13H 9 0 0G 300.000 5000.00 1391.00 1 2.77661174e 01 3.11293384e-02-1.08292175e-05 1.70088594e-09-9.94955988e-14 2 2.45852410e 04-1.30108063e 02-9.86393380e 00 1.28874500e-01-1.10777590e-04 3 4.90576357e-08-8.75446462e-12 3.67248325e 04 6.85954001e 01 4 phnthrol-1 C 14H 10O 1 0G 300.000 5000.00 1387.00 1 3.40642260e 01 3.37240559e-02-1.18872916e-05 1.88323853e-09-1.10815935e-13 2 -1.01983496e 04-1.62863881e 02-7.64150574e 00 1.39203106e-01-1.17055885e-04 3 5.07207464e-08-8.91567081e-12 3.58192152e 03 5.84427128e 01 4 phnthrol-9 C 14H 10O 1 0G 300.000 5000.00 1387.00 1 3.40642260e 01 3.37240559e-02-1.18872916e-05 1.88323853e-09-1.10815935e-13 2 -1.01983496e 04-1.62863881e 02-7.64150574e 00 1.39203106e-01-1.17055885e-04 3 5.07207464e-08-8.91567081e-12 3.58192152e 03 5.84427128e 01 4 biphenyl burct C 12H 10 0 0G 300.000 5000.000 1000.000 1 0.24289017e 02 0.34006648e-01-0.11722408e-04 0.17729298e-08-0.96812532e-13 2 0.10287000e 05-0.10802374e 03-0.40739527e 01 0.86973310e-01-0.42353613e-05 3 -0.64564460e-07 0.34150169e-10 0.19405965e 05 0.44741348e 02 4 TC4H9OC2H5 C 6H 14O 1 G 0300.00 5000.00 1000.00 1 1.38213E+01 4.01951E-02 -1.38177E-05 2.20876E-09 -1.35592E-13 2 -4.56940E+04 -4.44699E+01 4.32642E+00 4.11295E-02 4.96243E-05 3 -8.84877E-08 3.57521E-11 -4.23171E+04 9.72322E+00 4 C4H8OC2H5 C 6H 13O 1 G 0300.00 5000.00 1000.00 1 1.82538E+01 2.97172E-02 -8.74144E-06 1.24718E-09 -7.05733E-14 2 -2.29464E+04 -6.56650E+01 3.15798E+00 5.23691E-02 1.58046E-05 3 -5.54733E-08 2.46483E-11 -1.81221E+04 1.64155E+01 4 TC4H9OCHCH3 C 6H 13O 1 G 0300.00 5000.00 1000.00 1 1.76164E+01 3.02525E-02 -8.92589E-06 1.27725E-09 -7.24758E-14 2 -2.63325E+04 -6.30410E+01 4.00647E+00 4.72543E-02 2.40946E-05 3 -6.14704E-08 2.63764E-11 -2.18332E+04 1.17647E+01 4 TC4H9OCH2CH2 C 6H 13O 1 G 0300.00 5000.00 1000.00 1 1.82538E+01 2.97172E-02 -8.74144E-06 1.24718E-09 -7.05733E-14 2 -2.28457E+04 -6.67635E+01 3.15798E+00 5.23691E-02 1.58046E-05 3 -5.54733E-08 2.46483E-11 -1.80215E+04 1.53170E+01 4 (CH3)2COC2H5 C 5H 11O 1 G 0300.00 5000.00 1000.00 1 1.55470E+01 2.41453E-02 -6.84426E-06 9.51344E-10 -5.28979E-14 2 -2.18664E+04 -5.16209E+01 -2.40073E+00 8.04985E-02 -7.81085E-05 3 4.40257E-08 -1.02639E-11 -1.70670E+04 3.98312E+01 4 TC4H9OCH2 C 5H 11O 1 G 0300.00 5000.00 1000.00 1 1.69994E+01 2.29874E-02 -6.45552E-06 8.88452E-10 -4.89064E-14 2 -2.22790E+04 -6.26895E+01 -2.15523E+00 8.13023E-02 -7.73437E-05 3 4.23708E-08 -9.82108E-12 -1.70686E+04 3.53707E+01 4 TC4H9O C 4H 9O 1 G 0300.00 5000.00 1000.00 1 1.39284E+01 1.88118E-02 -5.22435E-06 7.13668E-10 -3.91074E-14 2 -1.88841E+04 -5.02276E+01 -1.01455E+00 5.57244E-02 -3.35155E-05 3 4.94447E-09 2.05505E-12 -1.44437E+04 2.82935E+01 4 CH3CH2O mar96 C 2H 5O 1 G 0300.00 5000.00 1405.00 1 8.31182392e 00 1.03426319e-02-3.39186089e-06 5.12212617e-10-2.91601713e-14 2 -6.13097954e 03-2.13985581e 01-2.71296378e-01 2.98839812e-02-1.97090548e-05 3 6.37339893e-09-7.77965054e-13-3.16397196e 03 2.47706003e 01 4 C2H4OH mar96 C 2H 5O 1 0G 300.000 5000.000 1405.000 1 8.75544496e 00 9.49453147e-03-3.08803575e-06 4.63537621e-10-2.62730044e-14 2 -8.09602047e 03-2.03271929e 01 7.76157606e-01 2.91002514e-02-2.13980569e-05 3 8.16833894e-09-1.25591600e-12-5.46808396e 03 2.21060185e 01 4 CH3CHOH mar96 C 2H 5O 1 0G 300.000 5000.000 1524.000 1 7.95432747e 00 1.05008170e-02-3.50631590e-06 5.36174608e-10-3.07978459e-14 2 -8.62199768e 03-1.90411129e 01 2.10026806e 00 1.92626679e-02-5.17437436e-06 3 -1.96190582e-09 9.36397060e-13-6.12873036e 03 1.40909302e 01 4 HOC2H4O2 C 2H 5O 3 0G 300.000 5000.000 1395.00 1 9.22339915e 00 1.41346358e-02-4.75283025e-06 7.28795964e-10-4.18969629e-14 2 -2.35984031e 04-1.53847386e 01 3.58811609e 00 2.99414161e-02-2.35156549e-05 3 1.12635525e-08-2.28663686e-12-2.17409435e 04 1.42166729e 01 4 END