From c6c407c211efa3501386d5d21e718dea8b20241b Mon Sep 17 00:00:00 2001 From: Yeongdo Park Date: Fri, 16 Nov 2018 01:41:03 -0500 Subject: [PATCH] UC San Diego combustion mechanism in CHEMKIN, Cantera, OpenFOAM format --- UCSD/UCSD_officiel.cti | 1849 +++++++++++ UCSD/reactions | 4995 ++++++++++++++++++++++++++++++ UCSD/sandiego20160815_therm.txt | 427 +++ UCSD/sandiego20160815_trans.txt | 1017 ++++++ UCSD/sandiego20161214_mechCK.cti | 1872 +++++++++++ UCSD/sandiego20161214_mechCK.txt | 380 +++ UCSD/thermos | 1276 ++++++++ 7 files changed, 11816 insertions(+) create mode 100644 UCSD/UCSD_officiel.cti create mode 100644 UCSD/reactions create mode 100644 UCSD/sandiego20160815_therm.txt create mode 100644 UCSD/sandiego20160815_trans.txt create mode 100644 UCSD/sandiego20161214_mechCK.cti create mode 100644 UCSD/sandiego20161214_mechCK.txt create mode 100644 UCSD/thermos diff --git a/UCSD/UCSD_officiel.cti b/UCSD/UCSD_officiel.cti new file mode 100644 index 0000000..3f70125 --- /dev/null +++ b/UCSD/UCSD_officiel.cti @@ -0,0 +1,1849 @@ +units(length='cm', time='s', quantity='mol', act_energy='cal/mol') + +ideal_gas(name='gas', + elements="N Ar He H O C", + species="""N2 AR HE H O2 + OH O H2 H2O HO2 + H2O2 CO CO2 HCO CH3 + CH4 CH2O T-CH2 S-CH2 C2H4 + CH3O C2H5 C2H6 CH C2H2 + C2H4OOH OC2H3OOH C2H3 CH2CHO C2H4O + HCCO CH2CO C2H CH2OH CH3OH + CH3CHO CH3CO C2H5OH CH2CH2OH CH3CHOH + CH3CH2O C3H4 C3H3 C3H5 C3H6 + C3H8 I-C3H7 N-C3H7 C3H6OOH OC3H5OOH + C4H10 PC4H9 SC4H9 C4H8 SC4H9O2 + C4H8OOH1-3 NC4KET13""", + reactions='all', + transport='Mix', + initial_state=state(temperature=300.0, pressure=OneAtm)) + +#------------------------------------------------------------------------------- +# Species data +# Mechanism contains 57 species and 268 reactions. +#------------------------------------------------------------------------------- + +species(name='N2', + atoms='N:2', + thermo=(NASA([300.00, 1000.00], + [ 3.29867700E+00, 1.40824040E-03, -3.96322200E-06, + 5.64151500E-09, -2.44485400E-12, -1.02089990E+03, + 3.95037200E+00]), + NASA([1000.00, 5000.00], + [ 2.92664000E+00, 1.48797680E-03, -5.68476000E-07, + 1.00970380E-10, -6.75335100E-15, -9.22797700E+02, + 5.98052800E+00])), + transport=gas_transport(geom='linear', + diam=3.621, + well_depth=97.53, + polar=1.76, + rot_relax=4.0), + note='000000') + +species(name='AR', + atoms='Ar:1', + thermo=(NASA([300.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.36600000E+00]), + NASA([1000.00, 5000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.36600000E+00])), + transport=gas_transport(geom='atom', + diam=3.33, + well_depth=136.5), + note='000000') + +species(name='HE', + atoms='He:1', + thermo=(NASA([300.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 9.28723974E-01]), + NASA([1000.00, 5000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 9.28723974E-01])), + transport=gas_transport(geom='atom', + diam=2.576, + well_depth=10.2), + note='000000') + +species(name='H', + atoms='H:1', + thermo=(NASA([300.00, 1000.00], + [ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15, + 2.30081632E-18, -9.27732332E-22, 2.54736599E+04, + -4.46682853E-01]), + NASA([1000.00, 5000.00], + [ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14, + -4.73515235E-18, 4.98197357E-22, 2.54736599E+04, + -4.46682914E-01])), + transport=gas_transport(geom='atom', + diam=2.05, + well_depth=145.0), + note='000000') + +species(name='O2', + atoms='O:2', + thermo=(NASA([300.00, 1000.00], + [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, + -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, + 3.65767573E+00]), + NASA([1000.00, 5000.00], + [ 3.28253784E+00, 1.48308754E-03, -7.57966669E-07, + 2.09470555E-10, -2.16717794E-14, -1.08845772E+03, + 5.45323129E+00])), + transport=gas_transport(geom='linear', + diam=3.458, + well_depth=107.4, + polar=1.6, + rot_relax=3.8), + note='000000') + +species(name='OH', + atoms='H:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.12530561E+00, -3.22544939E-03, 6.52764691E-06, + -5.79853643E-09, 2.06237379E-12, 3.38153812E+03, + -6.90432960E-01]), + NASA([1000.00, 5000.00], + [ 2.86472886E+00, 1.05650448E-03, -2.59082758E-07, + 3.05218674E-11, -1.33195876E-15, 3.71885774E+03, + 5.70164073E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note='000000') + +species(name='O', + atoms='O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, + -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, + 2.05193346E+00]), + NASA([1000.00, 5000.00], + [ 2.56942078E+00, -8.59741137E-05, 4.19484589E-08, + -1.00177799E-11, 1.22833691E-15, 2.92175791E+04, + 4.78433864E+00])), + transport=gas_transport(geom='atom', + diam=2.75, + well_depth=80.0), + note='000000') + +species(name='H2', + atoms='H:2', + thermo=(NASA([300.00, 1000.00], + [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, + 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, + 6.83010238E-01]), + NASA([1000.00, 5000.00], + [ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07, + -1.79566394E-10, 2.00255376E-14, -9.50158922E+02, + -3.20502331E+00])), + transport=gas_transport(geom='linear', + diam=2.92, + well_depth=38.0, + polar=0.79, + rot_relax=280.0), + note='000000') + +species(name='H2O', + atoms='H:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.19864056E+00, -2.03643410E-03, 6.52040211E-06, + -5.48797062E-09, 1.77197817E-12, -3.02937267E+04, + -8.49032208E-01]), + NASA([1000.00, 5000.00], + [ 3.03399249E+00, 2.17691804E-03, -1.64072518E-07, + -9.70419870E-11, 1.68200992E-14, -3.00042971E+04, + 4.96677010E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.605, + well_depth=572.4, + dipole=1.844, + rot_relax=4.0), + note='000000') + +species(name='HO2', + atoms='H:1 O:2', + thermo=(NASA([300.00, 1000.00], + [ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05, + -2.42763894E-08, 9.29225124E-12, 2.94808040E+02, + 3.71666245E+00]), + NASA([1000.00, 5000.00], + [ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07, + 1.14246370E-10, -1.07908535E-14, 1.11856713E+02, + 3.78510215E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=1.0), + note='000000') + +species(name='H2O2', + atoms='H:2 O:2', + thermo=(NASA([300.00, 1000.00], + [ 4.27611269E+00, -5.42822417E-04, 1.67335701E-05, + -2.15770813E-08, 8.62454363E-12, -1.77025821E+04, + 3.43505074E+00]), + NASA([1000.00, 5000.00], + [ 4.16500285E+00, 4.90831694E-03, -1.90139225E-06, + 3.71185986E-10, -2.87908305E-14, -1.78617877E+04, + 2.91615662E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=3.8), + note='000000') + +species(name='CO', + atoms='C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.57953347E+00, -6.10353680E-04, 1.01681433E-06, + 9.07005884E-10, -9.04424499E-13, -1.43440860E+04, + 3.50840928E+00]), + NASA([1000.00, 5000.00], + [ 2.71518561E+00, 2.06252743E-03, -9.98825771E-07, + 2.30053008E-10, -2.03647716E-14, -1.41518724E+04, + 7.81868772E+00])), + transport=gas_transport(geom='linear', + diam=3.65, + well_depth=98.1, + polar=1.95, + rot_relax=1.8), + note='000000') + +species(name='CO2', + atoms='C:1 O:2', + thermo=(NASA([300.00, 1000.00], + [ 2.35677352E+00, 8.98459677E-03, -7.12356269E-06, + 2.45919022E-09, -1.43699548E-13, -4.83719697E+04, + 9.90105222E+00]), + NASA([1000.00, 5000.00], + [ 3.85746029E+00, 4.41437026E-03, -2.21481404E-06, + 5.23490188E-10, -4.72084164E-14, -4.87591660E+04, + 2.27163806E+00])), + transport=gas_transport(geom='linear', + diam=3.763, + well_depth=244.0, + polar=2.65, + rot_relax=2.1), + note='000000') + +species(name='HCO', + atoms='H:1 C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.22118584E+00, -3.24392532E-03, 1.37799446E-05, + -1.33144093E-08, 4.33768865E-12, 3.83956496E+03, + 3.39437243E+00]), + NASA([1000.00, 5000.00], + [ 2.77217438E+00, 4.95695526E-03, -2.48445613E-06, + 5.89161778E-10, -5.33508711E-14, 4.01191815E+03, + 9.79834492E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0), + note='000000') + +species(name='CH3', + atoms='H:3 C:1', + thermo=(NASA([300.00, 1000.00], + [ 3.67359040E+00, 2.01095175E-03, 5.73021856E-06, + -6.87117425E-09, 2.54385734E-12, 1.64449988E+04, + 1.60456433E+00]), + NASA([1000.00, 5000.00], + [ 2.28571772E+00, 7.23990037E-03, -2.98714348E-06, + 5.95684644E-10, -4.67154394E-14, 1.67755843E+04, + 8.48007179E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note='000000') + +species(name='CH4', + atoms='H:4 C:1', + thermo=(NASA([300.00, 1000.00], + [ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05, + -4.84743026E-08, 1.66693956E-11, -1.02466476E+04, + -4.64130376E+00]), + NASA([1000.00, 5000.00], + [ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06, + 1.22292535E-09, -1.01815230E-13, -9.46834459E+03, + 1.84373180E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.746, + well_depth=141.4, + polar=2.6, + rot_relax=13.0), + note='000000') + +species(name='CH2O', + atoms='H:2 C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.79372315E+00, -9.90833369E-03, 3.73220008E-05, + -3.79285261E-08, 1.31772652E-11, -1.43089567E+04, + 6.02812900E-01]), + NASA([1000.00, 5000.00], + [ 1.76069008E+00, 9.20000082E-03, -4.42258813E-06, + 1.00641212E-09, -8.83855640E-14, -1.39958323E+04, + 1.36563230E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0, + rot_relax=2.0), + note='000000') + +species(name='T-CH2', + atoms='H:2 C:1', + thermo=(NASA([300.00, 1000.00], + [ 3.76267867E+00, 9.68872143E-04, 2.79489841E-06, + -3.85091153E-09, 1.68741719E-12, 4.60040401E+04, + 1.56253185E+00]), + NASA([1000.00, 5000.00], + [ 2.87410113E+00, 3.65639292E-03, -1.40894597E-06, + 2.60179549E-10, -1.87727567E-14, 4.62636040E+04, + 6.17119324E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note='000000') + +species(name='S-CH2', + atoms='H:2 C:1', + thermo=(NASA([300.00, 1000.00], + [ 4.19860411E+00, -2.36661419E-03, 8.23296220E-06, + -6.68815981E-09, 1.94314737E-12, 5.04968163E+04, + -7.69118967E-01]), + NASA([1000.00, 5000.00], + [ 2.29203842E+00, 4.65588637E-03, -2.01191947E-06, + 4.17906000E-10, -3.39716365E-14, 5.09259997E+04, + 8.62650169E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note='000000') + +species(name='C2H4', + atoms='H:4 C:2', + thermo=(NASA([300.00, 1000.00], + [ 3.95920148E+00, -7.57052247E-03, 5.70990292E-05, + -6.91588753E-08, 2.69884373E-11, 5.08977593E+03, + 4.09733096E+00]), + NASA([1000.00, 5000.00], + [ 2.03611116E+00, 1.46454151E-02, -6.71077915E-06, + 1.47222923E-09, -1.25706061E-13, 4.93988614E+03, + 1.03053693E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.496, + well_depth=238.4, + rot_relax=1.5), + note='000000') + +species(name='CH3O', + atoms='H:3 C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.71180502E+00, -2.80463306E-03, 3.76550971E-05, + -4.73072089E-08, 1.86588420E-11, 1.30772484E+03, + 6.57240864E+00]), + NASA([1000.00, 5000.00], + [ 4.75779238E+00, 7.44142474E-03, -2.69705176E-06, + 4.38090504E-10, -2.63537098E-14, 3.90139164E+02, + -1.96680028E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0), + note='000000') + +species(name='C2H5', + atoms='H:5 C:2', + thermo=(NASA([300.00, 1000.00], + [ 4.30646568E+00, -4.18658892E-03, 4.97142807E-05, + -5.99126606E-08, 2.30509004E-11, 1.28416265E+04, + 4.70720924E+00]), + NASA([1000.00, 5000.00], + [ 1.95465642E+00, 1.73972722E-02, -7.98206668E-06, + 1.75217689E-09, -1.49641576E-13, 1.28575200E+04, + 1.34624343E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.35, + well_depth=247.5, + rot_relax=1.5), + note='000000') + +species(name='C2H6', + atoms='H:6 C:2', + thermo=(NASA([300.00, 1000.00], + [ 4.29142492E+00, -5.50154270E-03, 5.99438288E-05, + -7.08466285E-08, 2.68685771E-11, -1.15222055E+04, + 2.66682316E+00]), + NASA([1000.00, 5000.00], + [ 1.07188150E+00, 2.16852677E-02, -1.00256067E-05, + 2.21412001E-09, -1.90002890E-13, -1.14263932E+04, + 1.51156107E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.35, + well_depth=247.5, + rot_relax=1.5), + note='000000') + +species(name='CH', + atoms='H:1 C:1', + thermo=(NASA([300.00, 1000.00], + [ 3.48981665E+00, 3.23835541E-04, -1.68899065E-06, + 3.16217327E-09, -1.40609067E-12, 7.07972934E+04, + 2.08401108E+00]), + NASA([1000.00, 5000.00], + [ 2.87846473E+00, 9.70913681E-04, 1.44445655E-07, + -1.30687849E-10, 1.76079383E-14, 7.10124364E+04, + 5.48497999E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note='000000') + +species(name='C2H2', + atoms='H:2 C:2', + thermo=(NASA([300.00, 1000.00], + [ 8.08681094E-01, 2.33615629E-02, -3.55171815E-05, + 2.80152437E-08, -8.50072974E-12, 2.64289807E+04, + 1.39397051E+01]), + NASA([1000.00, 5000.00], + [ 4.14756964E+00, 5.96166664E-03, -2.37294852E-06, + 4.67412171E-10, -3.61235213E-14, 2.59359992E+04, + -1.23028121E+00])), + transport=gas_transport(geom='linear', + diam=3.721, + well_depth=265.3, + rot_relax=2.5), + note='000000') + +species(name='C2H4OOH', + atoms='H:5 C:2 O:2', + thermo=(NASA([300.00, 1000.00], + [ 8.13237801E-01, 3.90063400E-02, -3.40643855E-05, + 1.55066226E-08, -2.84069840E-12, 2.50785787E+03, + 2.49684459E+01]), + NASA([1000.00, 5000.00], + [ 1.16258666E+01, 1.00826346E-02, -3.47934362E-06, + 5.43394220E-10, -3.16569294E-14, -9.10568267E+02, + -3.18522902E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.41, + well_depth=470.6, + rot_relax=1.5), + note='000000') + +species(name='OC2H3OOH', + atoms='H:4 C:2 O:3', + thermo=(NASA([300.00, 1000.00], + [ 5.52382546E+00, 2.42068306E-02, -1.52898974E-05, + 5.01728362E-09, -6.96406358E-13, -3.23406789E+04, + 3.57240645E+00]), + NASA([1000.00, 5000.00], + [ 1.24064339E+01, 9.47233784E-03, -3.28107928E-06, + 5.13772211E-10, -2.99872803E-14, -3.49123142E+04, + -3.39479874E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.41, + well_depth=470.6, + rot_relax=1.5), + note='000000') + +species(name='C2H3', + atoms='H:3 C:2', + thermo=(NASA([300.00, 1000.00], + [ 3.21246645E+00, 1.51479162E-03, 2.59209412E-05, + -3.57657847E-08, 1.47150873E-11, 3.48598468E+04, + 8.51054025E+00]), + NASA([1000.00, 5000.00], + [ 3.01672400E+00, 1.03302292E-02, -4.68082349E-06, + 1.01763288E-09, -8.62607041E-14, 3.46128739E+04, + 7.78732378E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.721, + well_depth=265.3, + rot_relax=1.0), + note='000000') + +species(name='CH2CHO', + atoms='H:3 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 1.01340010E+00, 2.26814670E-02, -1.57339440E-05, + 4.04915030E-09, 2.95990120E-13, 3.80428530E+02, + 1.93565520E+01]), + NASA([1000.00, 5000.00], + [ 5.16620060E+00, 1.08478260E-02, -4.46583680E-06, + 8.06285480E-10, -4.84101930E-14, -7.31993470E+02, + -1.96333610E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note='000000') + +species(name='C2H4O', + atoms='H:4 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05, + -5.74586110E-08, 2.19311120E-11, -2.15728780E+04, + 4.10301590E+00]), + NASA([1000.00, 5000.00], + [ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06, + 6.83724510E-10, -4.09848630E-14, -2.25931220E+04, + -3.48079170E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note='000000') + +species(name='HCCO', + atoms='H:1 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.25172140E+00, 1.76550210E-02, -2.37291010E-05, + 1.72757590E-08, -5.06648110E-12, 2.00594490E+04, + 1.24904170E+01]), + NASA([1000.00, 5000.00], + [ 5.62820580E+00, 4.08534010E-03, -1.59345470E-06, + 2.86260520E-10, -1.94078320E-14, 1.93272150E+04, + -3.93025950E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.5, + well_depth=150.0, + rot_relax=1.0), + note='000000') + +species(name='CH2CO', + atoms='H:2 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.13583630E+00, 1.81188721E-02, -1.73947474E-05, + 9.34397568E-09, -2.01457615E-12, -7.04291804E+03, + 1.22156480E+01]), + NASA([1000.00, 5000.00], + [ 4.51129732E+00, 9.00359745E-03, -4.16939635E-06, + 9.23345882E-10, -7.94838201E-14, -7.55105311E+03, + 6.32247205E-01])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note='000000') + +species(name='C2H', + atoms='H:1 C:2', + thermo=(NASA([300.00, 1000.00], + [ 2.88965733E+00, 1.34099611E-02, -2.84769501E-05, + 2.94791045E-08, -1.09331511E-11, 6.68393932E+04, + 6.22296438E+00]), + NASA([1000.00, 5000.00], + [ 3.16780652E+00, 4.75221902E-03, -1.83787077E-06, + 3.04190252E-10, -1.77232770E-14, 6.71210650E+04, + 6.63589475E+00])), + transport=gas_transport(geom='linear', + diam=3.721, + well_depth=265.3, + rot_relax=2.5), + note='000000') + +species(name='CH2OH', + atoms='H:3 C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.47832317E+00, -1.35069687E-03, 2.78483707E-05, + -3.64867397E-08, 1.47906775E-11, -3.52476728E+03, + 3.30911984E+00]), + NASA([1000.00, 5000.00], + [ 5.09312037E+00, 5.94758550E-03, -2.06496524E-06, + 3.23006703E-10, -1.88125052E-14, -4.05813228E+03, + -1.84690613E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0), + note='000000') + +species(name='CH3OH', + atoms='H:4 C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 5.71539582E+00, -1.52309129E-02, 6.52441155E-05, + -7.10806889E-08, 2.61352698E-11, -2.56427656E+04, + -1.50409823E+00]), + NASA([1000.00, 5000.00], + [ 1.78970791E+00, 1.40938292E-02, -6.36500835E-06, + 1.38171085E-09, -1.17060220E-13, -2.53748747E+04, + 1.45023623E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.626, + well_depth=481.8, + rot_relax=1.0), + note='000000') + +species(name='CH3CHO', + atoms='H:4 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05, + -5.74586110E-08, 2.19311120E-11, -2.15728780E+04, + 4.10301590E+00]), + NASA([1000.00, 5000.00], + [ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06, + 6.83724510E-10, -4.09848630E-14, -2.25931220E+04, + -3.48079170E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note='000000') + +species(name='CH3CO', + atoms='H:3 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.16342570E+00, -2.32616100E-04, 3.42678200E-05, + -4.41052270E-08, 1.72756120E-11, -2.65745290E+03, + 7.34682800E+00]), + NASA([1000.00, 5000.00], + [ 5.94477310E+00, 7.86672050E-03, -2.88658820E-06, + 4.72708750E-10, -2.85998610E-14, -3.78730750E+03, + -5.01367510E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note='000000') + +species(name='C2H5OH', + atoms='H:6 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 5.76535800E-01, 2.89451200E-02, -1.61002000E-05, + 3.59164100E-09, 0.00000000E+00, -2.96359500E+04, + 2.27081300E+01]), + NASA([1000.00, 5000.00], + [ 4.34717120E+00, 1.86288000E-02, -6.77946700E-06, + 8.16592600E-10, 0.00000000E+00, -3.06615743E+04, + 3.24247304E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.41, + well_depth=470.6, + rot_relax=1.5), + note='000000') + +species(name='CH2CH2OH', + atoms='H:5 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 1.17714711E+00, 2.48115685E-02, -1.50299503E-05, + 4.79006785E-09, -6.40994211E-13, -4.95369043E+03, + 2.20081586E+01]), + NASA([1000.00, 5000.00], + [ 7.52244726E+00, 1.10492715E-02, -3.72576465E-06, + 5.72827397E-10, -3.30061759E-14, -7.29337464E+03, + -1.24960750E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.53, + well_depth=362.6, + rot_relax=1.5), + note='000000') + +species(name='CH3CHOH', + atoms='H:5 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 1.83974631E+00, 1.87789371E-02, -4.60544253E-06, + -2.13116990E-09, 9.43772653E-13, -6.29595195E+03, + 2.01446141E+01]), + NASA([1000.00, 5000.00], + [ 7.26570301E+00, 1.09588926E-02, -3.63662803E-06, + 5.53659830E-10, -3.17012322E-14, -8.64371441E+03, + -1.06822851E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.53, + well_depth=362.6, + rot_relax=1.5), + note='000000') + +species(name='CH3CH2O', + atoms='H:5 C:2 O:1', + thermo=(NASA([300.00, 1000.00], + [-2.71296378E-01, 2.98839812E-02, -1.97090548E-05, + 6.37339893E-09, -7.77965054E-13, -3.16397196E+03, + 2.47706003E+01]), + NASA([1000.00, 5000.00], + [ 8.31182392E+00, 1.03426319E-02, -3.39186089E-06, + 5.12212617E-10, -2.91601713E-14, -6.13097954E+03, + -2.13985581E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.41, + well_depth=470.6, + rot_relax=1.5), + note='000000') + +species(name='C3H4', + atoms='H:4 C:3', + thermo=(NASA([300.00, 1000.00], + [ 2.61304450E+00, 1.21225750E-02, 1.85398800E-05, + -3.45251490E-08, 1.53350790E-11, 2.15415670E+04, + 1.02261390E+01]), + NASA([1000.00, 5000.00], + [ 6.31687220E+00, 1.11337280E-02, -3.96293780E-06, + 6.35642380E-10, -3.78755400E-14, 2.01174950E+04, + -1.09957660E+01])), + transport=gas_transport(geom='linear', + diam=4.29, + well_depth=324.8, + rot_relax=1.0), + note='000000') + +species(name='C3H3', + atoms='H:3 C:3', + thermo=(NASA([300.00, 1000.00], + [ 1.35110927E+00, 3.27411223E-02, -4.73827135E-05, + 3.76309808E-08, -1.18540923E-11, 4.01057783E+04, + 1.52058924E+01]), + NASA([1000.00, 5000.00], + [ 7.14221880E+00, 7.61902005E-03, -2.67459950E-06, + 4.24914801E-10, -2.51475415E-14, 3.89087427E+04, + -1.25848436E+01])), + transport=gas_transport(geom='linear', + diam=4.29, + well_depth=324.8, + rot_relax=1.0), + note='000000') + +species(name='C3H5', + atoms='H:5 C:3', + thermo=(NASA([300.00, 1000.00], + [ 1.36318350E+00, 1.98138210E-02, 1.24970600E-05, + -3.33555550E-08, 1.58465710E-11, 1.92456290E+04, + 1.71732140E+01]), + NASA([1000.00, 5000.00], + [ 6.50078770E+00, 1.43247310E-02, -5.67816320E-06, + 1.10808010E-09, -9.03638870E-14, 1.74824490E+04, + -1.12430500E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.22, + well_depth=316.0, + rot_relax=1.0), + note='000000') + +species(name='C3H6', + atoms='H:6 C:3', + thermo=(NASA([300.00, 1000.00], + [ 1.49330700E+00, 2.09251800E-02, 4.48679400E-06, + -1.66891200E-08, 7.15814600E-12, 1.07482600E+03, + 1.61453400E+01]), + NASA([1000.00, 5000.00], + [ 6.73225700E+00, 1.49083400E-02, -4.94989900E-06, + 7.21202200E-10, -3.76620400E-14, -9.23570300E+02, + -1.33133500E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.14, + well_depth=307.8, + rot_relax=1.0), + note='000000') + +species(name='C3H8', + atoms='H:8 C:3', + thermo=(NASA([300.00, 1000.00], + [ 9.28510930E-01, 2.64605660E-02, 6.03324460E-06, + -2.19149530E-08, 9.49615440E-12, -1.40579070E+04, + 1.92255380E+01]), + NASA([1000.00, 5000.00], + [ 7.52441520E+00, 1.88982820E-02, -6.29210410E-06, + 9.21614570E-10, -4.86844780E-14, -1.65643940E+04, + -1.78383750E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.81, + well_depth=303.4, + rot_relax=1.0), + note='000000') + +species(name='I-C3H7', + atoms='H:7 C:3', + thermo=(NASA([300.00, 1000.00], + [ 1.44491990E+00, 2.09991120E-02, 7.70362220E-06, + -1.84762530E-08, 7.12829620E-12, 9.42237240E+03, + 2.01163170E+01]), + NASA([1000.00, 5000.00], + [ 6.51927410E+00, 1.72201040E-02, -5.73642170E-06, + 8.41307320E-10, -4.45659130E-14, 7.32271930E+03, + -9.08302150E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.81, + well_depth=303.4, + rot_relax=1.0), + note='000000') + +species(name='N-C3H7', + atoms='H:7 C:3', + thermo=(NASA([300.00, 1000.00], + [ 1.04911730E+00, 2.60089730E-02, 2.35425160E-06, + -1.95951320E-08, 9.37202070E-12, 1.03123460E+04, + 2.11360340E+01]), + NASA([1000.00, 5000.00], + [ 7.70974790E+00, 1.60314850E-02, -5.27202380E-06, + 7.58883520E-10, -3.88627190E-14, 7.97622360E+03, + -1.55152970E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.81, + well_depth=303.4, + rot_relax=1.0), + note='000000') + +species(name='C3H6OOH', + atoms='H:7 C:3 O:2', + thermo=(NASA([300.00, 1000.00], + [ 1.91005011E+00, 4.11666833E-02, -2.51630217E-05, + 7.11856873E-09, -6.98838732E-13, -1.79305093E+03, + 2.34514457E+01]), + NASA([1000.00, 5000.00], + [ 1.46139980E+01, 1.43723015E-02, -4.88635144E-06, + 7.56519620E-10, -4.38364992E-14, -6.46101457E+03, + -4.57478245E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.82, + well_depth=487.9, + rot_relax=1.0), + note='000000') + +species(name='OC3H5OOH', + atoms='H:6 C:3 O:3', + thermo=(NASA([300.00, 1000.00], + [ 7.68933034E-01, 5.46905880E-02, -4.65072405E-05, + 2.03159585E-08, -3.58398999E-12, -3.63238861E+04, + 2.68291637E+01]), + NASA([1000.00, 5000.00], + [ 1.70285271E+01, 1.30716784E-02, -4.59310856E-06, + 7.26135156E-10, -4.26658337E-14, -4.16334217E+04, + -5.92513577E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.82, + well_depth=487.9, + rot_relax=1.0), + note='000000') + +species(name='C4H10', + atoms='H:10 C:4', + thermo=(NASA([300.00, 1392.00], + [-4.55756824E-01, 4.80323389E-02, -2.65497552E-05, + 6.92544700E-09, -6.38317504E-13, -1.68960904E+04, + 2.64870966E+01]), + NASA([1392.00, 5000.00], + [ 1.24940183E+01, 2.17726258E-02, -7.44272215E-06, + 1.15487023E-09, -6.69712949E-14, -2.18403437E+04, + -4.45558921E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.24, + well_depth=352.0, + rot_relax=1.0), + note='8/4/4THERM') + +species(name='PC4H9', + atoms='H:9 C:4', + thermo=(NASA([300.00, 1391.00], + [ 3.20730933E-01, 4.34654454E-02, -2.40584970E-05, + 6.28245308E-09, -5.80113166E-13, 7.71490893E+03, + 2.57301085E+01]), + NASA([1391.00, 5000.00], + [ 1.20779744E+01, 1.96264778E-02, -6.71302199E-06, + 1.04206424E-09, -6.04469282E-14, 3.22550473E+03, + -3.87719384E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.24, + well_depth=352.0, + rot_relax=1.0), + note='8/4/4THERM') + +species(name='SC4H9', + atoms='H:9 C:4', + thermo=(NASA([300.00, 1381.00], + [ 8.49159986E-01, 3.82085320E-02, -1.49626797E-05, + 2.04499211E-10, 8.24254437E-13, 6.38832956E+03, + 2.44466606E+01]), + NASA([1381.00, 5000.00], + [ 1.16934304E+01, 1.96402287E-02, -6.65306517E-06, + 1.02631895E-09, -5.92826294E-14, 1.96382429E+03, + -3.61626672E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.24, + well_depth=352.0, + rot_relax=1.0), + note='8/4/4THERM') + +species(name='C4H8', + atoms='H:8 C:4', + thermo=(NASA([300.00, 1000.00], + [ 1.18113800E+00, 3.08533800E-02, 5.08652400E-06, + -2.46548800E-08, 1.11101920E-11, -1.79040000E+03, + 2.10624700E+01]), + NASA([1000.00, 5000.00], + [ 2.05358400E+00, 3.43505000E-02, -1.58831960E-05, + 3.30896600E-09, -2.53610400E-13, -2.13972300E+03, + 1.55432010E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.65, + well_depth=355.0, + rot_relax=1.0)) + +species(name='SC4H9O2', + atoms='H:9 C:4 O:2', + thermo=(NASA([300.00, 1389.00], + [ 1.32689044E+00, 5.62785583E-02, -4.01717786E-05, + 1.57120967E-08, -2.62948443E-12, -1.31557057E+04, + 2.34069659E+01]), + NASA([1389.00, 5000.00], + [ 1.64031135E+01, 2.09361006E-02, -7.23393011E-06, + 1.13058996E-09, -6.58938667E-14, -1.85074517E+04, + -5.77331636E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.2, + well_depth=496.0, + rot_relax=1.0), + note='7/19/0THERM') + +species(name='C4H8OOH1-3', + atoms='H:9 C:4 O:2', + thermo=(NASA([300.00, 1377.00], + [ 1.94106276E+00, 5.18789351E-02, -3.10411683E-05, + 8.63568881E-09, -8.42841994E-13, -4.34315962E+03, + 2.40230471E+01]), + NASA([1377.00, 5000.00], + [ 1.76442170E+01, 1.91706536E-02, -6.57168641E-06, + 1.02246571E-09, -5.94304735E-14, -1.01859280E+04, + -6.17115813E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.2, + well_depth=496.0, + rot_relax=1.0), + note='7/19/0THERM') + +species(name='NC4KET13', + atoms='H:8 C:4 O:3', + thermo=(NASA([300.00, 1386.00], + [ 2.74883461E+00, 5.86936745E-02, -4.49605895E-05, + 1.83200130E-08, -3.11765369E-12, -4.01065878E+04, + 1.88072090E+01]), + NASA([1386.00, 5000.00], + [ 1.96430808E+01, 1.80940566E-02, -6.33063232E-06, + 9.97860399E-10, -5.85076458E-14, -4.59588851E+04, + -7.16905094E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.778, + well_depth=476.0, + dipole=2.6, + rot_relax=1.0), + note='7/19/0THERM') + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +reaction('H + O2 <=> OH + O', [3.520000e+16, -0.7, 17069.79]) + +# Reaction 2 +reaction('H2 + O <=> OH + H', [5.060000e+04, 2.67, 6290.63]) + +# Reaction 3 +reaction('H2 + OH <=> H2O + H', [1.170000e+09, 1.3, 3635.28]) + +# Reaction 4 +reaction('H2O + O <=> 2 OH', [7.000000e+05, 2.33, 14548.28]) + +# Reaction 5 +three_body_reaction('2 H + M <=> H2 + M', [1.300000e+18, -1.0, 0.0], + efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 AR:0.5 HE:0.5') + +# Reaction 6 +three_body_reaction('H + OH + M <=> H2O + M', [4.000000e+22, -2.0, 0.0], + efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 AR:0.38 HE:0.38') + +# Reaction 7 +three_body_reaction('2 O + M <=> O2 + M', [6.170000e+15, -0.5, 0.0], + efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 AR:0.2 HE:0.2') + +# Reaction 8 +three_body_reaction('H + O + M <=> OH + M', [4.710000e+18, -1.0, 0.0], + efficiencies='CO2:3.8 CO:1.9 H2:2.5 H2O:12.0 AR:0.75 HE:0.75') + +# Reaction 9 +falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', + kf=[4.650000e+12, 0.44, 0.0], + kf0=[5.750000e+19, -1.4, 0.0], + efficiencies='CO2:2.4 CO:1.2 H2:2.5 H2O:16.0 AR:0.7 C2H6:1.5 HE:0.7', + falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) + +# Reaction 10 +reaction('HO2 + H <=> 2 OH', [7.080000e+13, 0.0, 294.93]) + +# Reaction 11 +reaction('HO2 + H <=> H2 + O2', [1.660000e+13, 0.0, 822.9]) + +# Reaction 12 +reaction('HO2 + H <=> H2O + O', [3.100000e+13, 0.0, 1720.84]) + +# Reaction 13 +reaction('HO2 + O <=> OH + O2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 14 +reaction('HO2 + OH <=> H2O + O2', [7.000000e+12, 0.0, -1094.65], + options='duplicate') + +# Reaction 15 +reaction('HO2 + OH <=> H2O + O2', [4.500000e+14, 0.0, 10929.73], + options='duplicate') + +# Reaction 16 +falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)', + kf=[9.550000e+13, -0.27, 0.0], + kf0=[2.760000e+25, -3.2, 0.0], + efficiencies='CO2:2.0 CO:1.5 H2O2:6.0 H2:2.5 H2O:6.0 AR:0.7 HE:0.4', + falloff=Troe(A=0.57, T3=1e+30, T1=1e-30)) + +# Reaction 17 +reaction('2 HO2 <=> H2O2 + O2', [1.030000e+14, 0.0, 11042.07], + options='duplicate') + +# Reaction 18 +reaction('2 HO2 <=> H2O2 + O2', [1.940000e+11, 0.0, -1408.94], + options='duplicate') + +# Reaction 19 +reaction('H2O2 + H <=> HO2 + H2', [2.300000e+13, 0.0, 7950.05]) + +# Reaction 20 +reaction('H2O2 + H <=> H2O + OH', [1.000000e+13, 0.0, 3585.09]) + +# Reaction 21 +reaction('H2O2 + OH <=> H2O + HO2', [1.740000e+12, 0.0, 1434.03], + options='duplicate') + +# Reaction 22 +reaction('H2O2 + OH <=> H2O + HO2', [7.590000e+13, 0.0, 7272.94], + options='duplicate') + +# Reaction 23 +reaction('H2O2 + O <=> HO2 + OH', [9.630000e+06, 2.0, 3991.4]) + +# Reaction 24 +falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', + kf=[1.800000e+11, 0.0, 2384.08], + kf0=[1.550000e+24, -2.79, 4190.97], + efficiencies='CO2:4.0 CO:2.0 H2:2.5 H2O:12.0 AR:0.7 HE:0.7', + falloff=Troe(A=1.0, T3=1.0, T1=10000000.0, T2=10000000.0)) + +# Reaction 25 +reaction('CO + OH <=> CO2 + H', [4.400000e+06, 1.5, -740.92]) + +# Reaction 26 +reaction('CO + HO2 <=> CO2 + OH', [2.000000e+13, 0.0, 22944.55]) + +# Reaction 27 +reaction('CO + O2 <=> CO2 + O', [1.000000e+12, 0.0, 47700.05]) + +# Reaction 28 +three_body_reaction('HCO + M <=> CO + H + M', [1.860000e+17, -1.0, 17000.48], + efficiencies='H2:1.9 H2O:12.0 CO2:2.5 CO:2.5') + +# Reaction 29 +reaction('HCO + H <=> CO + H2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 30 +reaction('HCO + O <=> CO + OH', [3.000000e+13, 0.0, 0.0]) + +# Reaction 31 +reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0]) + +# Reaction 32 +reaction('HCO + OH <=> CO + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 33 +reaction('HCO + O2 <=> CO + HO2', [7.580000e+12, 0.0, 409.89]) + +# Reaction 34 +reaction('HCO + CH3 <=> CO + CH4', [5.000000e+13, 0.0, 0.0]) + +# Reaction 35 +falloff_reaction('H + HCO (+ M) <=> CH2O (+ M)', + kf=[1.090000e+12, 0.48, -260.04], + kf0=[1.350000e+24, -2.57, 424.95], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) + +# Reaction 36 +reaction('CH2O + H <=> HCO + H2', [5.740000e+07, 1.9, 2748.57]) + +# Reaction 37 +reaction('CH2O + O <=> HCO + OH', [3.500000e+13, 0.0, 3513.38]) + +# Reaction 38 +reaction('CH2O + OH <=> HCO + H2O', [3.900000e+10, 0.89, 406.31]) + +# Reaction 39 +reaction('CH2O + O2 <=> HCO + HO2', [6.000000e+13, 0.0, 40674.0]) + +# Reaction 40 +reaction('CH2O + HO2 <=> HCO + H2O2', [4.110000e+04, 2.5, 10210.33]) + +# Reaction 41 +reaction('CH4 + H <=> H2 + CH3', [1.300000e+04, 3.0, 8037.76]) + +# Reaction 42 +reaction('CH4 + OH <=> H2O + CH3', [1.600000e+07, 1.83, 2782.03]) + +# Reaction 43 +reaction('CH4 + O <=> CH3 + OH', [1.900000e+09, 1.44, 8675.91]) + +# Reaction 44 +reaction('CH4 + O2 <=> CH3 + HO2', [3.980000e+13, 0.0, 56890.54]) + +# Reaction 45 +reaction('CH4 + HO2 <=> CH3 + H2O2', [9.030000e+12, 0.0, 24641.49]) + +# Reaction 46 +reaction('CH3 + H <=> T-CH2 + H2', [1.800000e+14, 0.0, 15105.16]) + +# Reaction 47 +reaction('CH3 + H <=> S-CH2 + H2', [1.550000e+14, 0.0, 13479.92]) + +# Reaction 48 +reaction('CH3 + OH <=> S-CH2 + H2O', [4.000000e+13, 0.0, 2502.39]) + +# Reaction 49 +reaction('CH3 + O <=> CH2O + H', [8.430000e+13, 0.0, 0.0]) + +# Reaction 50 +reaction('CH3 + T-CH2 <=> C2H4 + H', [4.220000e+13, 0.0, 0.0]) + +# Reaction 51 +reaction('CH3 + HO2 <=> CH3O + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 52 +reaction('CH3 + O2 <=> CH2O + OH', [3.300000e+11, 0.0, 8941.2]) + +# Reaction 53 +reaction('CH3 + O2 <=> CH3O + O', [1.100000e+13, 0.0, 27820.03]) + +# Reaction 54 +reaction('2 CH3 <=> C2H4 + H2', [1.000000e+14, 0.0, 32002.87]) + +# Reaction 55 +reaction('2 CH3 <=> C2H5 + H', [3.160000e+13, 0.0, 14698.85]) + +# Reaction 56 +falloff_reaction('H + CH3 (+ M) <=> CH4 (+ M)', + kf=[1.270000e+16, -0.63, 382.89], + kf0=[2.470000e+33, -4.76, 2440.01], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:16.0 AR:0.7 CH4:2.0', + falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) + +# Reaction 57 +falloff_reaction('2 CH3 (+ M) <=> C2H6 (+ M)', + kf=[1.810000e+13, 0.0, 0.0], + kf0=[1.270000e+41, -7.0, 2762.91], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.62, T3=73.0, T1=1200.0)) + +# Reaction 58 +reaction('S-CH2 + OH <=> CH2O + H', [3.000000e+13, 0.0, 0.0]) + +# Reaction 59 +reaction('S-CH2 + O2 <=> CO + OH + H', [3.130000e+13, 0.0, 0.0]) + +# Reaction 60 +reaction('S-CH2 + CO2 <=> CO + CH2O', [3.000000e+12, 0.0, 0.0]) + +# Reaction 61 +three_body_reaction('S-CH2 + M <=> T-CH2 + M', [6.000000e+12, 0.0, 0.0], + efficiencies='H2:2.4 H2O:15.4 CO2:3.6 CO:1.8') + +# Reaction 62 +reaction('T-CH2 + H <=> CH + H2', [6.020000e+12, 0.0, -1787.76]) + +# Reaction 63 +reaction('T-CH2 + OH <=> CH2O + H', [2.500000e+13, 0.0, 0.0]) + +# Reaction 64 +reaction('T-CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 2999.52]) + +# Reaction 65 +reaction('T-CH2 + O <=> CO + 2 H', [8.000000e+13, 0.0, 0.0]) + +# Reaction 66 +reaction('T-CH2 + O <=> CO + H2', [4.000000e+13, 0.0, 0.0]) + +# Reaction 67 +reaction('T-CH2 + O2 <=> CO2 + H2', [2.630000e+12, 0.0, 1491.4]) + +# Reaction 68 +reaction('T-CH2 + O2 <=> CO + OH + H', [6.580000e+12, 0.0, 1491.4]) + +# Reaction 69 +reaction('2 T-CH2 <=> C2H2 + 2 H', [1.000000e+14, 0.0, 0.0]) + +# Reaction 70 +reaction('CH + O <=> CO + H', [4.000000e+13, 0.0, 0.0]) + +# Reaction 71 +reaction('CH + O2 <=> HCO + O', [1.770000e+11, 0.76, -478.01]) + +# Reaction 72 +reaction('CH + H2O <=> CH2O + H', [1.170000e+15, -0.75, 0.0]) + +# Reaction 73 +reaction('CH + CO2 <=> HCO + CO', [4.800000e+01, 3.22, -3226.58]) + +# Reaction 74 +reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 75 +reaction('CH3O + H <=> S-CH2 + H2O', [1.600000e+13, 0.0, 0.0]) + +# Reaction 76 +reaction('CH3O + OH <=> CH2O + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 77 +reaction('CH3O + O <=> OH + CH2O', [1.000000e+13, 0.0, 0.0]) + +# Reaction 78 +reaction('CH3O + O2 <=> CH2O + HO2', [4.280000e-13, 7.6, -3537.28]) + +# Reaction 79 +three_body_reaction('CH3O + M <=> CH2O + H + M', [7.780000e+13, 0.0, 13513.38], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') + +# Reaction 80 +reaction('C2H6 + H <=> C2H5 + H2', [5.400000e+02, 3.5, 5210.33]) + +# Reaction 81 +reaction('C2H6 + O <=> C2H5 + OH', [1.400000e+00, 4.3, 2772.47]) + +# Reaction 82 +reaction('C2H6 + OH <=> C2H5 + H2O', [2.200000e+07, 1.9, 1123.33]) + +# Reaction 83 +reaction('C2H6 + CH3 <=> C2H5 + CH4', [5.500000e-01, 4.0, 8293.5]) + +# Reaction 84 +falloff_reaction('C2H6 (+ M) <=> C2H5 + H (+ M)', + kf=[8.850000e+20, -1.23, 102222.75], + kf0=[4.900000e+42, -6.43, 107169.93], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.84, T3=125.0, T1=2219.0, T2=6882.0)) + +# Reaction 85 +reaction('C2H6 + HO2 <=> C2H5 + H2O2', [1.320000e+13, 0.0, 20469.89]) + +# Reaction 86 +reaction('C2H5 + H <=> C2H4 + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 87 +reaction('C2H5 + O <=> C2H4 + OH', [3.060000e+13, 0.0, 0.0]) + +# Reaction 88 +reaction('C2H5 + O <=> CH3 + CH2O', [4.240000e+13, 0.0, 0.0]) + +# Reaction 89 +reaction('C2H5 + O2 <=> C2H4 + HO2', [7.500000e+14, -1.0, 4799.95]) + +# Reaction 90 +reaction('C2H5 + O2 <=> C2H4OOH', [2.000000e+12, 0.0, 0.0]) + +# Reaction 91 +reaction('C2H4OOH <=> C2H4 + HO2', [4.000000e+34, -7.2, 23000.0]) + +# Reaction 92 +reaction('C2H4OOH + O2 <=> OC2H3OOH + OH', [7.500000e+05, 1.3, -5799.95]) + +# Reaction 93 +reaction('OC2H3OOH <=> CH2O + HCO + OH', [1.000000e+15, 0.0, 43000.0]) + +# Reaction 94 +falloff_reaction('C2H5 (+ M) <=> C2H4 + H (+ M)', + kf=[1.110000e+10, 1.037, 36768.64], + kf0=[3.990000e+33, -4.99, 40000.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0', + falloff=Troe(A=0.168, T3=1200.0, T1=1e-30)) + +# Reaction 95 +reaction('C2H4 + H <=> C2H3 + H2', [4.490000e+07, 2.12, 13360.42]) + +# Reaction 96 +reaction('C2H4 + OH <=> C2H3 + H2O', [5.530000e+05, 2.31, 2963.67]) + +# Reaction 97 +reaction('C2H4 + O <=> CH3 + HCO', [2.250000e+06, 2.08, 0.0]) + +# Reaction 98 +reaction('C2H4 + O <=> CH2CHO + H', [1.210000e+06, 2.08, 0.0]) + +# Reaction 99 +reaction('2 C2H4 <=> C2H3 + C2H5', [5.010000e+14, 0.0, 64700.05]) + +# Reaction 100 +reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 57623.09]) + +# Reaction 101 +reaction('C2H4 + HO2 <=> C2H4O + OH', [2.230000e+12, 0.0, 17189.29]) + +# Reaction 102 +reaction('C2H4O + HO2 <=> CH3 + CO + H2O2', [4.000000e+12, 0.0, 17007.65]) + +# Reaction 103 +three_body_reaction('C2H4 + M <=> C2H3 + H + M', [2.600000e+17, 0.0, 96568.12], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') + +# Reaction 104 +three_body_reaction('C2H4 + M <=> C2H2 + H2 + M', [3.500000e+16, 0.0, 71532.03], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') + +# Reaction 105 +reaction('C2H3 + H <=> C2H2 + H2', [4.000000e+13, 0.0, 0.0]) + +# Reaction 106 +falloff_reaction('C2H3 (+ M) <=> C2H2 + H (+ M)', + kf=[6.380000e+09, 1.0, 37626.67], + kf0=[1.510000e+14, 0.1, 32685.95], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0', + falloff=Troe(A=0.3, T3=1e+30, T1=1e-30)) + +# Reaction 107 +reaction('C2H3 + O2 <=> CH2O + HCO', [1.700000e+29, -5.312, 6503.11]) + +# Reaction 108 +reaction('C2H3 + O2 <=> CH2CHO + O', [7.000000e+14, -0.611, 5262.43]) + +# Reaction 109 +reaction('C2H3 + O2 <=> C2H2 + HO2', [5.190000e+15, -1.26, 3312.62]) + +# Reaction 110 +reaction('C2H2 + O <=> HCCO + H', [4.000000e+14, 0.0, 10659.66]) + +# Reaction 111 +reaction('C2H2 + O <=> T-CH2 + CO', [1.600000e+14, 0.0, 9894.84]) + +# Reaction 112 +reaction('C2H2 + O2 <=> CH2O + CO', [4.600000e+15, -0.54, 44933.08]) + +# Reaction 113 +reaction('C2H2 + OH <=> CH2CO + H', [1.900000e+07, 1.7, 999.04]) + +# Reaction 114 +reaction('C2H2 + OH <=> C2H + H2O', [3.370000e+07, 2.0, 14000.96]) + +# Reaction 115 +reaction('CH2CO + H <=> CH3 + CO', [1.500000e+09, 1.43, 2688.81]) + +# Reaction 116 +reaction('CH2CO + O <=> T-CH2 + CO2', [2.000000e+13, 0.0, 2294.46]) + +# Reaction 117 +reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 2000.48]) + +# Reaction 118 +reaction('CH2CO + CH3 <=> C2H5 + CO', [9.000000e+10, 0.0, 0.0]) + +# Reaction 119 +reaction('HCCO + H <=> S-CH2 + CO', [1.500000e+14, 0.0, 0.0]) + +# Reaction 120 +reaction('HCCO + OH <=> HCO + CO + H', [2.000000e+12, 0.0, 0.0]) + +# Reaction 121 +reaction('HCCO + O <=> 2 CO + H', [9.640000e+13, 0.0, 0.0]) + +# Reaction 122 +reaction('HCCO + O2 <=> 2 CO + OH', [2.880000e+07, 1.7, 1001.43]) + +# Reaction 123 +reaction('HCCO + O2 <=> CO2 + CO + H', [1.400000e+07, 1.7, 1001.43]) + +# Reaction 124 +reaction('C2H + OH <=> HCCO + H', [2.000000e+13, 0.0, 0.0]) + +# Reaction 125 +reaction('C2H + O <=> CO + CH', [1.020000e+13, 0.0, 0.0]) + +# Reaction 126 +reaction('C2H + O2 <=> HCCO + O', [6.020000e+11, 0.0, 0.0]) + +# Reaction 127 +reaction('C2H + O2 <=> CH + CO2', [4.500000e+15, 0.0, 25095.6]) + +# Reaction 128 +reaction('C2H + O2 <=> HCO + CO', [2.410000e+12, 0.0, 0.0]) + +# Reaction 129 +reaction('CH2OH + H <=> CH2O + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 130 +reaction('CH2OH + H <=> CH3 + OH', [2.500000e+17, -0.93, 5126.91]) + +# Reaction 131 +reaction('CH2OH + OH <=> CH2O + H2O', [2.400000e+13, 0.0, 0.0]) + +# Reaction 132 +reaction('CH2OH + O2 <=> CH2O + HO2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 133 +three_body_reaction('CH2OH + M <=> CH2O + H + M', [5.000000e+13, 0.0, 25119.5], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') + +# Reaction 134 +three_body_reaction('CH3O + M <=> CH2OH + M', [1.000000e+14, 0.0, 19120.46], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') + +# Reaction 135 +reaction('CH2CO + OH <=> CH2OH + CO', [1.020000e+13, 0.0, 0.0]) + +# Reaction 136 +reaction('CH3OH + OH <=> CH2OH + H2O', [1.440000e+06, 2.0, -838.91]) + +# Reaction 137 +reaction('CH3OH + OH <=> CH3O + H2O', [4.400000e+06, 2.0, 1505.74]) + +# Reaction 138 +reaction('CH3OH + H <=> CH2OH + H2', [1.354000e+03, 3.2, 3490.68]) + +# Reaction 139 +reaction('CH3OH + H <=> CH3O + H2', [6.830000e+01, 3.4, 7239.96]) + +# Reaction 140 +reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3080.78]) + +# Reaction 141 +reaction('CH3OH + HO2 <=> CH2OH + H2O2', [8.000000e+13, 0.0, 19383.37]) + +# Reaction 142 +reaction('CH3OH + O2 <=> CH2OH + HO2', [2.000000e+13, 0.0, 44933.08]) + +# Reaction 143 +falloff_reaction('CH3OH (+ M) <=> CH3 + OH (+ M)', + kf=[1.900000e+16, 0.0, 91729.92], + kf0=[2.950000e+44, -7.35, 95460.09], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0', + falloff=Troe(A=0.414, T3=280.0, T1=5500.0)) + +# Reaction 144 +reaction('CH2CHO <=> CH2CO + H', [1.047000e+37, -7.189, 44340.34]) + +# Reaction 145 +reaction('CH2CHO + H <=> CH3 + HCO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 146 +reaction('CH2CHO + H <=> CH2CO + H2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 147 +reaction('CH2CHO + O <=> CH2O + HCO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 148 +reaction('CH2CHO + OH <=> CH2CO + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 149 +reaction('CH2CHO + O2 <=> CH2O + CO + OH', [3.000000e+10, 0.0, 0.0]) + +# Reaction 150 +reaction('CH2CHO + CH3 <=> C2H5 + CO + H', [4.900000e+14, -0.5, 0.0]) + +# Reaction 151 +reaction('CH2CHO + HO2 <=> CH2O + HCO + OH', [7.000000e+12, 0.0, 0.0]) + +# Reaction 152 +reaction('CH2CHO + HO2 <=> CH3CHO + O2', [3.000000e+12, 0.0, 0.0]) + +# Reaction 153 +reaction('CH2CHO <=> CH3 + CO', [1.170000e+43, -9.8, 43799.95]) + +# Reaction 154 +reaction('CH3CHO <=> CH3 + HCO', [7.000000e+15, 0.0, 81700.05]) + +# Reaction 155 +falloff_reaction('CH3CO (+ M) <=> CH3 + CO (+ M)', + kf=[3.000000e+12, 0.0, 16700.05], + kf0=[1.200000e+15, 0.0, 12500.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0', + falloff=Troe(A=1.0, T3=1.0, T1=10000000.0, T2=10000000.0)) + +# Reaction 156 +reaction('CH3CHO + OH <=> CH3CO + H2O', [3.370000e+12, 0.0, -619.98]) + +# Reaction 157 +reaction('CH3CHO + OH <=> CH2CHO + H2O', [3.370000e+11, 0.0, -619.98]) + +# Reaction 158 +reaction('CH3CHO + O <=> CH3CO + OH', [1.770000e+18, -1.9, 2979.92]) + +# Reaction 159 +reaction('CH3CHO + O <=> CH2CHO + OH', [3.720000e+13, -0.2, 3559.99]) + +# Reaction 160 +reaction('CH3CHO + H <=> CH3CO + H2', [4.660000e+13, -0.3, 2989.96]) + +# Reaction 161 +reaction('CH3CHO + H <=> CH2CHO + H2', [1.850000e+12, 0.4, 5359.94]) + +# Reaction 162 +reaction('CH3CHO + CH3 <=> CH3CO + CH4', [3.900000e-07, 5.8, 2200.05]) + +# Reaction 163 +reaction('CH3CHO + CH3 <=> CH2CHO + CH4', [2.450000e+01, 3.1, 5729.92]) + +# Reaction 164 +reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [3.600000e+19, -2.2, 14000.0]) + +# Reaction 165 +reaction('CH3CHO + HO2 <=> CH2CHO + H2O2', [2.320000e+11, 0.4, 14900.1]) + +# Reaction 166 +reaction('CH3CHO + O2 <=> CH3CO + HO2', [1.000000e+14, 0.0, 42200.05]) + +# Reaction 167 +falloff_reaction('C2H5OH (+ M) <=> CH3 + CH2OH (+ M)', + kf=[5.000000e+15, 0.0, 82000.0], + kf0=[3.000000e+16, 0.0, 58000.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0', + falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) + +# Reaction 168 +falloff_reaction('C2H5OH (+ M) <=> C2H4 + H2O (+ M)', + kf=[8.000000e+13, 0.0, 65000.0], + kf0=[1.000000e+17, 0.0, 54000.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0', + falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) + +# Reaction 169 +reaction('C2H5OH + OH <=> CH2CH2OH + H2O', [1.810000e+11, 0.4, 717.02]) + +# Reaction 170 +reaction('C2H5OH + OH <=> CH3CHOH + H2O', [3.090000e+10, 0.5, -380.02]) + +# Reaction 171 +reaction('C2H5OH + OH <=> CH3CH2O + H2O', [1.050000e+10, 0.8, 717.02]) + +# Reaction 172 +reaction('C2H5OH + H <=> CH2CH2OH + H2', [1.900000e+07, 1.8, 5099.9]) + +# Reaction 173 +reaction('C2H5OH + H <=> CH3CHOH + H2', [2.580000e+07, 1.6, 2830.07]) + +# Reaction 174 +reaction('C2H5OH + H <=> CH3CH2O + H2', [1.500000e+07, 1.6, 3039.91]) + +# Reaction 175 +reaction('C2H5OH + O <=> CH2CH2OH + OH', [9.410000e+07, 1.7, 5460.09]) + +# Reaction 176 +reaction('C2H5OH + O <=> CH3CHOH + OH', [1.880000e+07, 1.9, 1820.03]) + +# Reaction 177 +reaction('C2H5OH + O <=> CH3CH2O + OH', [1.580000e+07, 2.0, 4450.05]) + +# Reaction 178 +reaction('C2H5OH + CH3 <=> CH2CH2OH + CH4', [2.190000e+02, 3.2, 9619.98]) + +# Reaction 179 +reaction('C2H5OH + CH3 <=> CH3CHOH + CH4', [7.280000e+02, 3.0, 7950.05]) + +# Reaction 180 +reaction('C2H5OH + CH3 <=> CH3CH2O + CH4', [1.450000e+02, 3.0, 7650.1]) + +# Reaction 181 +reaction('C2H5OH + HO2 <=> CH3CHOH + H2O2', [8.200000e+03, 2.5, 10799.95]) + +# Reaction 182 +reaction('C2H5OH + HO2 <=> CH2CH2OH + H2O2', [2.430000e+04, 2.5, 15799.95]) + +# Reaction 183 +reaction('C2H5OH + HO2 <=> CH3CH2O + H2O2', [3.800000e+12, 0.0, 24000.0]) + +# Reaction 184 +reaction('C2H4 + OH <=> CH2CH2OH', [2.410000e+11, 0.0, -2380.02]) + +# Reaction 185 +reaction('C2H5 + HO2 <=> CH3CH2O + OH', [4.000000e+13, 0.0, 0.0]) + +# Reaction 186 +three_body_reaction('CH3CH2O + M <=> CH3CHO + H + M', [5.600000e+34, -5.9, 25299.95], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') + +# Reaction 187 +three_body_reaction('CH3CH2O + M <=> CH3 + CH2O + M', [5.350000e+37, -7.0, 23799.95], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') + +# Reaction 188 +reaction('CH3CH2O + O2 <=> CH3CHO + HO2', [4.000000e+10, 0.0, 1099.9]) + +# Reaction 189 +reaction('CH3CH2O + CO <=> C2H5 + CO2', [4.680000e+02, 3.2, 5380.02]) + +# Reaction 190 +reaction('CH3CH2O + H <=> CH3 + CH2OH', [3.000000e+13, 0.0, 0.0]) + +# Reaction 191 +reaction('CH3CH2O + H <=> C2H4 + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 192 +reaction('CH3CH2O + OH <=> CH3CHO + H2O', [1.000000e+13, 0.0, 0.0]) + +# Reaction 193 +reaction('CH3CHOH + O2 <=> CH3CHO + HO2', [4.820000e+13, 0.0, 5020.08]) + +# Reaction 194 +reaction('CH3CHOH + O <=> CH3CHO + OH', [1.000000e+14, 0.0, 0.0]) + +# Reaction 195 +reaction('CH3CHOH + H <=> C2H4 + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 196 +reaction('CH3CHOH + H <=> CH3 + CH2OH', [3.000000e+13, 0.0, 0.0]) + +# Reaction 197 +reaction('CH3CHOH + HO2 <=> CH3CHO + 2 OH', [4.000000e+13, 0.0, 0.0]) + +# Reaction 198 +reaction('CH3CHOH + OH <=> CH3CHO + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 199 +three_body_reaction('CH3CHOH + M <=> CH3CHO + H + M', [1.000000e+14, 0.0, 25000.0], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0') + +# Reaction 200 +reaction('C3H4 + O <=> C2H4 + CO', [2.000000e+07, 1.8, 1000.0]) + +# Reaction 201 +reaction('CH3 + C2H2 <=> C3H4 + H', [2.560000e+09, 1.1, 13643.88]) + +# Reaction 202 +reaction('C3H4 + O <=> HCCO + CH3', [7.300000e+12, 0.0, 2250.0]) + +# Reaction 203 +falloff_reaction('C3H3 + H (+ M) <=> C3H4 (+ M)', + kf=[3.000000e+13, 0.0, 0.0], + kf0=[9.000000e+15, 1.0, 0.0], + falloff=Troe(A=0.5, T3=1e+30, T1=1e-30)) + +# Reaction 204 +reaction('C3H3 + HO2 <=> C3H4 + O2', [2.500000e+12, 0.0, 0.0]) + +# Reaction 205 +reaction('C3H4 + OH <=> C3H3 + H2O', [5.300000e+06, 2.0, 2000.0]) + +# Reaction 206 +reaction('C3H3 + O2 <=> CH2CO + HCO', [3.000000e+10, 0.0, 2868.07]) + +# Reaction 207 +falloff_reaction('C3H4 + H (+ M) <=> C3H5 (+ M)', + kf=[4.000000e+13, 0.0, 0.0], + kf0=[3.000000e+24, -2.0, 0.0], + falloff=Troe(A=0.8, T3=1e+30, T1=1e-30)) + +# Reaction 208 +reaction('C3H5 + H <=> C3H4 + H2', [1.800000e+13, 0.0, 0.0]) + +# Reaction 209 +reaction('C3H5 + O2 <=> C3H4 + HO2', [4.990000e+15, -1.4, 22428.06]) + +# Reaction 210 +reaction('C3H5 + CH3 <=> C3H4 + CH4', [3.000000e+12, -0.32, -130.98]) + +# Reaction 211 +falloff_reaction('C2H2 + CH3 (+ M) <=> C3H5 (+ M)', + kf=[6.000000e+08, 0.0, 0.0], + kf0=[2.000000e+09, 1.0, 0.0], + falloff=Troe(A=0.5, T3=1e+30, T1=1e-30)) + +# Reaction 212 +reaction('C3H5 + OH <=> C3H4 + H2O', [6.000000e+12, 0.0, 0.0]) + +# Reaction 213 +reaction('C3H3 + HCO <=> C3H4 + CO', [2.500000e+13, 0.0, 0.0]) + +# Reaction 214 +reaction('C3H3 + HO2 <=> OH + CO + C2H3', [8.000000e+11, 0.0, 0.0]) + +# Reaction 215 +reaction('C3H4 + O2 <=> CH3 + HCO + CO', [4.000000e+14, 0.0, 41826.0]) + +# Reaction 216 +reaction('C3H6 + O <=> C2H5 + HCO', [3.500000e+07, 1.65, -972.75]) + +# Reaction 217 +reaction('C3H6 + OH <=> C3H5 + H2O', [3.100000e+06, 2.0, -298.28]) + +# Reaction 218 +reaction('C3H6 + O <=> CH2CO + CH3 + H', [1.200000e+08, 1.65, 327.44]) + +# Reaction 219 +reaction('C3H6 + H <=> C3H5 + H2', [1.700000e+05, 2.5, 2492.83]) + +# Reaction 220 +falloff_reaction('C3H5 + H (+ M) <=> C3H6 (+ M)', + kf=[2.000000e+14, 0.0, 0.0], + kf0=[1.330000e+60, -12.0, 5967.97], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.02, T3=1097.0, T1=1097.0, T2=6860.0)) + +# Reaction 221 +reaction('C3H5 + HO2 <=> C3H6 + O2', [2.660000e+12, 0.0, 0.0]) + +# Reaction 222 +reaction('C3H5 + HO2 <=> OH + C2H3 + CH2O', [3.000000e+12, 0.0, 0.0]) + +# Reaction 223 +falloff_reaction('C2H3 + CH3 (+ M) <=> C3H6 (+ M)', + kf=[2.500000e+13, 0.0, 0.0], + kf0=[4.270000e+58, -11.94, 9770.55], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=0.175, T3=1341.0, T1=60000.0, T2=10140.0)) + +# Reaction 224 +reaction('C3H6 + H <=> C2H4 + CH3', [1.600000e+22, -2.39, 11185.47]) + +# Reaction 225 +reaction('CH3 + C2H3 <=> C3H5 + H', [1.500000e+24, -2.83, 18618.55]) + +# Reaction 226 +falloff_reaction('C3H8 (+ M) <=> CH3 + C2H5 (+ M)', + kf=[1.100000e+17, 0.0, 84392.93], + kf0=[7.830000e+18, 0.0, 64978.01], + falloff=Troe(A=0.76, T3=1900.0, T1=38.0)) + +# Reaction 227 +reaction('C3H8 + O2 <=> I-C3H7 + HO2', [4.000000e+13, 0.0, 47500.0]) + +# Reaction 228 +reaction('C3H8 + O2 <=> N-C3H7 + HO2', [4.000000e+13, 0.0, 50932.12]) + +# Reaction 229 +reaction('C3H8 + H <=> I-C3H7 + H2', [1.300000e+06, 2.4, 4471.08]) + +# Reaction 230 +reaction('C3H8 + H <=> N-C3H7 + H2', [1.330000e+06, 2.54, 6761.47]) + +# Reaction 231 +reaction('C3H8 + O <=> I-C3H7 + OH', [4.760000e+04, 2.71, 2107.31]) + +# Reaction 232 +reaction('C3H8 + O <=> N-C3H7 + OH', [1.900000e+05, 2.68, 3718.45]) + +# Reaction 233 +reaction('C3H8 + OH <=> N-C3H7 + H2O', [1.000000e+10, 1.0, 1599.9]) + +# Reaction 234 +reaction('C3H8 + OH <=> I-C3H7 + H2O', [2.000000e+07, -1.6, -99.9]) + +# Reaction 235 +reaction('C3H8 + HO2 <=> I-C3H7 + H2O2', [9.640000e+03, 2.6, 13917.3]) + +# Reaction 236 +reaction('C3H8 + HO2 <=> N-C3H7 + H2O2', [4.760000e+04, 2.55, 16491.4]) + +# Reaction 237 +reaction('I-C3H7 + C3H8 <=> N-C3H7 + C3H8', [8.400000e-03, 4.2, 8675.91]) + +# Reaction 238 +falloff_reaction('C3H6 + H (+ M) <=> I-C3H7 (+ M)', + kf=[1.330000e+13, 0.0, 1560.71], + kf0=[8.700000e+42, -7.5, 4732.31], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=1.0, T3=1000.0, T1=645.4, T2=6844.0)) + +# Reaction 239 +reaction('I-C3H7 + O2 <=> C3H6 + HO2', [1.300000e+11, 0.0, 0.0]) + +# Reaction 240 +falloff_reaction('N-C3H7 (+ M) <=> CH3 + C2H4 (+ M)', + kf=[1.230000e+13, -0.1, 30210.33], + kf0=[5.490000e+49, -10.0, 35778.92], + falloff=Troe(A=-1.17, T3=251.0, T1=1e-15, T2=1185.0)) + +# Reaction 241 +falloff_reaction('H + C3H6 (+ M) <=> N-C3H7 (+ M)', + kf=[1.330000e+13, 0.0, 3260.04], + kf0=[6.260000e+38, -6.66, 7000.48], + efficiencies='CO2:2.0 CO:1.5 H2:2.0 H2O:6.0 AR:0.7 CH4:2.0 C2H6:3.0', + falloff=Troe(A=1.0, T3=1000.0, T1=1310.0, T2=48100.0)) + +# Reaction 242 +reaction('N-C3H7 + O2 <=> C3H6 + HO2', [3.500000e+16, -1.6, 3500.0]) + +# Reaction 243 +reaction('N-C3H7 + O2 <=> C3H6OOH', [2.000000e+12, 0.0, 0.0]) + +# Reaction 244 +reaction('C3H6OOH <=> C3H6 + HO2', [2.500000e+35, -8.3, 22000.0]) + +# Reaction 245 +reaction('C3H6OOH + O2 <=> OC3H5OOH + OH', [1.500000e+08, 0.0, -7000.0]) + +# Reaction 246 +reaction('OC3H5OOH <=> CH2CHO + CH2O + OH', [1.000000e+15, 0.0, 43000.0]) + +# Reaction 247 +falloff_reaction('C4H10 (+ M) <=> 2 C2H5 (+ M)', + kf=[2.720000e+15, 0.0, 75609.94], + kf0=[4.720000e+18, 0.0, 49580.07], + falloff=Troe(A=0.72, T3=1500.0, T1=1e-10, T2=10000000000.0)) + +# Reaction 248 +reaction('C4H10 + O2 <=> PC4H9 + HO2', [6.000000e+13, 0.0, 52340.11]) + +# Reaction 249 +reaction('C4H10 + O2 <=> SC4H9 + HO2', [4.000000e+13, 0.0, 49799.95]) + +# Reaction 250 +reaction('C4H10 + HO2 <=> PC4H9 + H2O2', [4.080000e+01, 3.59, 17159.89]) + +# Reaction 251 +reaction('C4H10 + HO2 <=> SC4H9 + H2O2', [1.264000e+02, 3.37, 13719.89]) + +# Reaction 252 +reaction('C4H10 + O <=> PC4H9 + OH', [1.130000e+14, 0.0, 7850.0]) + +# Reaction 253 +reaction('C4H10 + O <=> SC4H9 + OH', [5.620000e+13, 0.0, 5200.0]) + +# Reaction 254 +reaction('C4H10 + OH <=> PC4H9 + H2O', [1.054000e+10, 0.97, 1586.04]) + +# Reaction 255 +reaction('C4H10 + OH <=> SC4H9 + H2O', [9.340000e+07, 1.61, -34.89]) + +# Reaction 256 +reaction('C4H10 + H <=> H2 + PC4H9', [2.800000e+06, 2.54, 6965.4]) + +# Reaction 257 +reaction('C4H10 + H <=> H2 + SC4H9', [1.690000e+06, 2.4, 4493.0]) + +# Reaction 258 +reaction('PC4H9 <=> C2H5 + C2H4', [3.504000e+12, 0.463, 29469.89]) + +# Reaction 259 +reaction('SC4H9 <=> C3H6 + CH3', [4.803000e+10, 1.044, 30349.9]) + +# Reaction 260 +reaction('C4H8 <=> C3H5 + CH3', [1.000000e+16, 0.0, 72896.75]) + +# Reaction 261 +reaction('C4H8 + H <=> H2 + C2H3 + C2H4', [6.600000e+05, 2.54, 6763.86]) + +# Reaction 262 +reaction('SC4H9 + O2 <=> SC4H9O2', [7.500000e+12, 0.0, 0.0]) + +# Reaction 263 +reaction('SC4H9O2 <=> C4H8 + HO2', [5.075000e+42, -9.41, 41490.0]) + +# Reaction 264 +reaction('PC4H9 + O2 <=> C4H8 + HO2', [8.370000e-01, 3.59, 12000.0]) + +# Reaction 265 +reaction('PC4H9 + O2 <=> C4H8OOH1-3', [2.000000e+12, 0.0, 0.0]) + +# Reaction 266 +reaction('C4H8OOH1-3 <=> C4H8 + HO2', [2.000000e+12, 0.0, 24000.0]) + +# Reaction 267 +reaction('C4H8OOH1-3 + O2 <=> NC4KET13 + OH', [3.500000e+00, 2.234, -16560.0]) + +# Reaction 268 +reaction('NC4KET13 <=> N-C3H7 + CO2 + OH', [3.000000e+16, 0.0, 41500.0]) diff --git a/UCSD/reactions b/UCSD/reactions new file mode 100644 index 0000000..2ca73ae --- /dev/null +++ b/UCSD/reactions @@ -0,0 +1,4995 @@ +species +58 +( +N2 +AR +HE +H +O2 +OH +O +H2 +H2O +HO2 +H2O2 +CO +CO2 +HCO +CH3 +CH4 +CH2O +T-CH2 +S-CH2 +C2H4 +CH3O +C2H5 +C2H6 +CH +C2H2 +C2H4OOH +OC2H3OOH +C2H3 +CH2CHO +C2H4O +HCCO +CH2CO +C2H +CH2OH +CH3OH +CH3CHO +CH3CO +C2H5OH +CH2CH2OH +CH3CHOH +CH3CH2O +C3H4 +C3H3 +C3H5 +C3H6 +C3H8 +I-C3H7 +N-C3H7 +C3H6OOH +OC3H5OOH +C4H10 +PC4H9 +SC4H9 +C4H8 +SC4H9O2 +C4H8OOH1-3 +NC4KET13 +CHCHO +) +; + +reactions +{ + un-named-reaction-0 + { + type reversibleArrheniusReaction; + reaction "H + O2 = O + OH"; + A 3.52e+13; + beta -0.7; + Ta 8589.85; + } + un-named-reaction-1 + { + type reversibleArrheniusReaction; + reaction "H2 + O = H + OH"; + A 50.6; + beta 2.67; + Ta 3165.57; + } + un-named-reaction-2 + { + type reversibleArrheniusReaction; + reaction "H2 + OH = H + H2O"; + A 1.17e+06; + beta 1.3; + Ta 1829.34; + } + un-named-reaction-3 + { + type reversibleArrheniusReaction; + reaction "H2O + O = 2OH"; + A 700; + beta 2.33; + Ta 7320.98; + } + un-named-reaction-4 + { + type reversiblethirdBodyArrheniusReaction; + reaction "2H = H2"; + A 1.3e+12; + beta -1; + Ta 0; + coeffs +58 +( +(N2 1) +(AR 0.5) +(HE 0.5) +(H 1) +(O2 1) +(OH 1) +(O 1) +(H2 2.5) +(H2O 12) +(HO2 1) +(H2O2 1) +(CO 1.9) +(CO2 3.8) +(HCO 1) +(CH3 1) +(CH4 1) +(CH2O 1) +(T-CH2 1) +(S-CH2 1) +(C2H4 1) +(CH3O 1) +(C2H5 1) +(C2H6 1) +(CH 1) +(C2H2 1) +(C2H4OOH 1) +(OC2H3OOH 1) +(C2H3 1) +(CH2CHO 1) +(C2H4O 1) +(HCCO 1) +(CH2CO 1) +(C2H 1) +(CH2OH 1) +(CH3OH 1) 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un-named-reaction-21 + { + type reversibleArrheniusReaction; + reaction "H2O2 + OH = H2O + HO2"; + A 7.59e+10; + beta 0; + Ta 3659.89; + } + un-named-reaction-22 + { + type reversibleArrheniusReaction; + reaction "H2O2 + O = HO2 + OH"; + A 9630; + beta 2; + Ta 2008.55; + } + un-named-reaction-23 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CO + O = CO2"; + k0 + { + A 1.55e+18; + beta -2.79; + Ta 2108.98; + } + kInf + { + A 1.8e+08; + beta 0; + Ta 1199.72; + } + F + { + alpha 1; + Tsss 1; + Ts 1e+07; + Tss 1e+07; + } + thirdBodyEfficiencies + { + coeffs +58 +( +(N2 1) +(AR 0.7) +(HE 0.7) +(H 1) +(O2 1) +(OH 1) +(O 1) +(H2 2.5) +(H2O 12) +(HO2 1) +(H2O2 1) +(CO 2) +(CO2 4) +(HCO 1) +(CH3 1) +(CH4 1) +(CH2O 1) +(T-CH2 1) +(S-CH2 1) +(C2H4 1) +(CH3O 1) +(C2H5 1) +(C2H6 1) +(CH 1) +(C2H2 1) +(C2H4OOH 1) +(OC2H3OOH 1) +(C2H3 1) +(CH2CHO 1) +(C2H4O 1) +(HCCO 1) +(CH2CO 1) +(C2H 1) +(CH2OH 1) +(CH3OH 1) +(CH3CHO 1) +(CH3CO 1) +(C2H5OH 1) +(CH2CH2OH 1) +(CH3CHOH 1) +(CH3CH2O 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O2 = CO + HO2"; + A 7.58e+09; + beta 0; + Ta 206.265; + } + un-named-reaction-33 + { + type reversibleArrheniusReaction; + reaction "CH3 + HCO = CH4 + CO"; + A 5e+10; + beta 0; + Ta 0; + } + un-named-reaction-34 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "H + HCO = CH2O"; + k0 + { + A 1.35e+18; + beta -2.57; + Ta 213.843; + } + kInf + { + A 1.09e+09; + beta 0.48; + Ta -130.857; + } + F + { + alpha 0.7824; + Tsss 271; + Ts 2755; + Tss 6570; + } + thirdBodyEfficiencies + { + coeffs +58 +( +(N2 1) +(AR 0.7) +(HE 1) +(H 1) +(O2 1) +(OH 1) +(O 1) +(H2 2) +(H2O 6) +(HO2 1) +(H2O2 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH3 1) +(CH4 2) +(CH2O 1) +(T-CH2 1) +(S-CH2 1) +(C2H4 1) +(CH3O 1) +(C2H5 1) +(C2H6 3) +(CH 1) +(C2H2 1) +(C2H4OOH 1) +(OC2H3OOH 1) +(C2H3 1) +(CH2CHO 1) +(C2H4O 1) +(HCCO 1) +(CH2CO 1) +(C2H 1) +(CH2OH 1) +(CH3OH 1) +(CH3CHO 1) +(CH3CO 1) +(C2H5OH 1) +(CH2CH2OH 1) +(CH3CHOH 1) +(CH3CH2O 1) +(C3H4 1) +(C3H3 1) +(C3H5 1) +(C3H6 1) +(C3H8 1) +(I-C3H7 1) +(N-C3H7 1) 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2.23e+09; + beta 0; + Ta 8649.99; + } + un-named-reaction-103 + { + type reversibleArrheniusReaction; + reaction "C2H4O + HO2 = CH3 + CO + H2O2"; + A 4e+09; + beta 0; + Ta 8558.58; + } + un-named-reaction-104 + { + type reversiblethirdBodyArrheniusReaction; + reaction "C2H4 = C2H3 + H"; + A 2.6e+14; + beta 0; + Ta 48595; + coeffs +58 +( +(N2 1) +(AR 0.7) +(HE 1) +(H 1) +(O2 1) +(OH 1) +(O 1) +(H2 2) +(H2O 6) +(HO2 1) +(H2O2 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH3 1) +(CH4 2) +(CH2O 1) +(T-CH2 1) +(S-CH2 1) +(C2H4 1) +(CH3O 1) +(C2H5 1) +(C2H6 1) +(CH 1) +(C2H2 1) +(C2H4OOH 1) +(OC2H3OOH 1) +(C2H3 1) +(CH2CHO 1) +(C2H4O 1) +(HCCO 1) +(CH2CO 1) +(C2H 1) +(CH2OH 1) +(CH3OH 1) +(CH3CHO 1) +(CH3CO 1) +(C2H5OH 1) +(CH2CH2OH 1) +(CH3CHOH 1) +(CH3CH2O 1) +(C3H4 1) +(C3H3 1) +(C3H5 1) +(C3H6 1) +(C3H8 1) +(I-C3H7 1) +(N-C3H7 1) +(C3H6OOH 1) +(OC3H5OOH 1) +(C4H10 1) +(PC4H9 1) +(SC4H9 1) +(C4H8 1) +(SC4H9O2 1) +(C4H8OOH1-3 1) +(NC4KET13 1) +(CHCHO 1) +) +; + } + un-named-reaction-105 + { + type 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reaction "HCCO + O2 = 2CO + OH"; + A 28800; + beta 1.7; + Ta 503.939; + } + un-named-reaction-124 + { + type reversibleArrheniusReaction; + reaction "HCCO + O2 = CO + CO2 + H"; + A 14000; + beta 1.7; + Ta 503.939; + } + un-named-reaction-125 + { + type reversibleArrheniusReaction; + reaction "C2H + OH = H + HCCO"; + A 2e+10; + beta 0; + Ta 0; + } + un-named-reaction-126 + { + type reversibleArrheniusReaction; + reaction "C2H + O = CH + CO"; + A 1.02e+10; + beta 0; + Ta 0; + } + un-named-reaction-127 + { + type reversibleArrheniusReaction; + reaction "C2H + O2 = HCCO + O"; + A 6.02e+08; + beta 0; + Ta 0; + } + un-named-reaction-128 + { + type reversibleArrheniusReaction; + reaction "C2H + O2 = CH + CO2"; + A 4.5e+12; + beta 0; + Ta 12628.6; + } + un-named-reaction-129 + { + type reversibleArrheniusReaction; + reaction "C2H + O2 = CO + HCO"; + A 2.41e+09; + beta 0; + Ta 0; + } + un-named-reaction-130 + { + type reversibleArrheniusReaction; + reaction "CH2OH + H = CH2O + H2"; + A 3e+10; + 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1) +(CH3 1) +(CH4 1) +(CH2O 1) +(T-CH2 1) +(S-CH2 1) +(C2H4 1) +(CH3O 1) +(C2H5 1) +(C2H6 1) +(CH 1) +(C2H2 1) +(C2H4OOH 1) +(OC2H3OOH 1) +(C2H3 1) +(CH2CHO 1) +(C2H4O 1) +(HCCO 1) +(CH2CO 1) +(C2H 1) +(CH2OH 1) +(CH3OH 1) +(CH3CHO 1) +(CH3CO 1) +(C2H5OH 1) +(CH2CH2OH 1) +(CH3CHOH 1) +(CH3CH2O 1) +(C3H4 1) +(C3H3 1) +(C3H5 1) +(C3H6 1) +(C3H8 1) +(I-C3H7 1) +(N-C3H7 1) +(C3H6OOH 1) +(OC3H5OOH 1) +(C4H10 1) +(PC4H9 1) +(SC4H9 1) +(C4H8 1) +(SC4H9O2 1) +(C4H8OOH1-3 1) +(NC4KET13 1) +(CHCHO 1) +) +; + } + } + un-named-reaction-213 + { + type reversibleArrheniusReaction; + reaction "C3H5 + OH = C3H4 + H2O"; + A 6e+09; + beta 0; + Ta 0; + } + un-named-reaction-214 + { + type reversibleArrheniusReaction; + reaction "C3H3 + HCO = C3H4 + CO"; + A 2.5e+10; + beta 0; + Ta 0; + } + un-named-reaction-215 + { + type reversibleArrheniusReaction; + reaction "C3H3 + HO2 = C2H3 + CO + OH"; + A 8e+08; + beta 0; + Ta 0; + } + un-named-reaction-216 + { + type reversibleArrheniusReaction; + reaction "C3H4 + O2 = CH3 + CO + HCO"; + A 4e+11; + beta 0; + Ta 21047.7; + } + un-named-reaction-217 + { + type reversibleArrheniusReaction; + reaction "C3H6 + O = C2H5 + HCO"; + A 35000; + beta 1.65; + Ta -489.507; + } + un-named-reaction-218 + { + type reversibleArrheniusReaction; + reaction "C3H6 + OH = C3H5 + H2O"; + A 3100; + beta 2; + Ta -150.1; + } + un-named-reaction-219 + { + type reversibleArrheniusReaction; + reaction "C3H6 + O = CH2CO + CH3 + H"; + A 120000; + beta 1.65; + Ta 164.774; + } + un-named-reaction-220 + { + type reversibleArrheniusReaction; + reaction "C3H6 + H = C3H5 + H2"; + A 170; + beta 2.5; + Ta 1254.44; + } + un-named-reaction-221 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "C3H5 + H = C3H6"; + k0 + { + A 1.33e+54; + beta -12; + Ta 3003.2; + } + kInf + { + A 2e+11; + beta 0; + Ta 0; + } + F + { + alpha 0.02; + Tsss 1097; + Ts 1097; + Tss 6860; + } + thirdBodyEfficiencies + { + coeffs +58 +( +(N2 1) +(AR 0.7) +(HE 1) +(H 1) +(O2 1) +(OH 1) +(O 1) +(H2 2) +(H2O 6) +(HO2 1) +(H2O2 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH3 1) +(CH4 2) +(CH2O 1) +(T-CH2 1) +(S-CH2 1) +(C2H4 1) +(CH3O 1) +(C2H5 1) +(C2H6 3) +(CH 1) +(C2H2 1) +(C2H4OOH 1) +(OC2H3OOH 1) +(C2H3 1) +(CH2CHO 1) +(C2H4O 1) +(HCCO 1) +(CH2CO 1) +(C2H 1) +(CH2OH 1) +(CH3OH 1) +(CH3CHO 1) +(CH3CO 1) +(C2H5OH 1) +(CH2CH2OH 1) +(CH3CHOH 1) +(CH3CH2O 1) +(C3H4 1) +(C3H3 1) +(C3H5 1) +(C3H6 1) +(C3H8 1) +(I-C3H7 1) +(N-C3H7 1) +(C3H6OOH 1) +(OC3H5OOH 1) +(C4H10 1) +(PC4H9 1) +(SC4H9 1) +(C4H8 1) +(SC4H9O2 1) +(C4H8OOH1-3 1) +(NC4KET13 1) +(CHCHO 1) +) +; + } + } + un-named-reaction-222 + { + type reversibleArrheniusReaction; + reaction "C3H5 + HO2 = C3H6 + O2"; + A 2.66e+09; + beta 0; + Ta 0; + } + un-named-reaction-223 + { + type reversibleArrheniusReaction; + reaction "C3H5 + HO2 = C2H3 + CH2O + OH"; + A 3e+09; + beta 0; + Ta 0; + } + un-named-reaction-224 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "C2H3 + CH3 = C3H6"; + k0 + { + A 4.27e+52; + beta -11.94; + Ta 4916.73; + } + kInf + { + A 2.5e+10; + beta 0; + Ta 0; + } + F + { + alpha 0.175; + Tsss 1341; + Ts 60000; + Tss 10140; + } + thirdBodyEfficiencies + { + coeffs +58 +( +(N2 1) +(AR 0.7) +(HE 1) +(H 1) +(O2 1) +(OH 1) +(O 1) +(H2 2) +(H2O 6) +(HO2 1) +(H2O2 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH3 1) +(CH4 2) +(CH2O 1) +(T-CH2 1) +(S-CH2 1) +(C2H4 1) +(CH3O 1) +(C2H5 1) +(C2H6 3) +(CH 1) +(C2H2 1) +(C2H4OOH 1) +(OC2H3OOH 1) +(C2H3 1) +(CH2CHO 1) +(C2H4O 1) +(HCCO 1) +(CH2CO 1) +(C2H 1) +(CH2OH 1) +(CH3OH 1) +(CH3CHO 1) +(CH3CO 1) +(C2H5OH 1) +(CH2CH2OH 1) +(CH3CHOH 1) +(CH3CH2O 1) +(C3H4 1) +(C3H3 1) +(C3H5 1) +(C3H6 1) +(C3H8 1) +(I-C3H7 1) +(N-C3H7 1) +(C3H6OOH 1) +(OC3H5OOH 1) +(C4H10 1) +(PC4H9 1) +(SC4H9 1) +(C4H8 1) +(SC4H9O2 1) +(C4H8OOH1-3 1) +(NC4KET13 1) +(CHCHO 1) +) +; + } + } + un-named-reaction-225 + { + type reversibleArrheniusReaction; + reaction "C3H6 + H = C2H4 + CH3"; + A 1.6e+19; + beta -2.39; + Ta 5628.75; + } + un-named-reaction-226 + { + type reversibleArrheniusReaction; + reaction "C2H3 + CH3 = C3H5 + H"; + A 1.5e+21; + beta -2.83; + Ta 9369.22; + } + un-named-reaction-227 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "C3H8 = C2H5 + CH3"; + k0 + { + A 7.83e+15; + beta 0; + Ta 32698.2; + } + kInf + { + A 1.1e+17; + beta 0; + Ta 42468.2; + } + F + { + alpha 0.76; + Tsss 1900; + Ts 38; + Tss 0; + } + thirdBodyEfficiencies + { + coeffs +58 +( +(N2 1) +(AR 1) +(HE 1) +(H 1) +(O2 1) +(OH 1) +(O 1) +(H2 1) +(H2O 1) +(HO2 1) +(H2O2 1) +(CO 1) +(CO2 1) +(HCO 1) +(CH3 1) +(CH4 1) +(CH2O 1) +(T-CH2 1) +(S-CH2 1) +(C2H4 1) +(CH3O 1) +(C2H5 1) +(C2H6 1) +(CH 1) +(C2H2 1) +(C2H4OOH 1) +(OC2H3OOH 1) +(C2H3 1) +(CH2CHO 1) +(C2H4O 1) +(HCCO 1) +(CH2CO 1) +(C2H 1) +(CH2OH 1) +(CH3OH 1) +(CH3CHO 1) +(CH3CO 1) +(C2H5OH 1) +(CH2CH2OH 1) +(CH3CHOH 1) +(CH3CH2O 1) +(C3H4 1) +(C3H3 1) +(C3H5 1) +(C3H6 1) +(C3H8 1) +(I-C3H7 1) +(N-C3H7 1) +(C3H6OOH 1) +(OC3H5OOH 1) +(C4H10 1) +(PC4H9 1) +(SC4H9 1) +(C4H8 1) +(SC4H9O2 1) +(C4H8OOH1-3 1) +(NC4KET13 1) +(CHCHO 1) +) +; + } + } + un-named-reaction-228 + { + type reversibleArrheniusReaction; + reaction "C3H8 + O2 = HO2 + I-C3H7"; + A 4e+10; + beta 0; + Ta 23902.9; + } + un-named-reaction-229 + { + type reversibleArrheniusReaction; + reaction "C3H8 + O2 = HO2 + N-C3H7"; + A 4e+10; + beta 0; + Ta 25630; + } + un-named-reaction-230 + { + type reversibleArrheniusReaction; + reaction "C3H8 + H = H2 + I-C3H7"; + A 1300; + beta 2.4; + Ta 2249.93; + } + un-named-reaction-231 + { + type reversibleArrheniusReaction; + reaction "C3H8 + H = H2 + N-C3H7"; + A 1330; + beta 2.54; + Ta 3402.5; + } + un-named-reaction-232 + { + type reversibleArrheniusReaction; + reaction "C3H8 + O = I-C3H7 + OH"; + A 47.6; + beta 2.71; + Ta 1060.44; + } + un-named-reaction-233 + { + type reversibleArrheniusReaction; + reaction "C3H8 + O = N-C3H7 + OH"; + A 190; + beta 2.68; + Ta 1871.2; + } + un-named-reaction-234 + { + type reversibleArrheniusReaction; + reaction "C3H8 + OH = H2O + N-C3H7"; + A 1e+07; + beta 1; + Ta 805.101; + } + un-named-reaction-235 + { + type reversibleArrheniusReaction; + reaction "C3H8 + OH = H2O + I-C3H7"; + A 20000; + beta -1.6; + Ta -50.2716; + } + un-named-reaction-236 + { + type reversibleArrheniusReaction; + reaction "C3H8 + HO2 = H2O2 + I-C3H7"; + A 9.64; + beta 2.6; + Ta 7003.46; + } + un-named-reaction-237 + { + type reversibleArrheniusReaction; + reaction "C3H8 + HO2 = H2O2 + N-C3H7"; + A 47.6; + beta 2.55; + Ta 8298.8; + } + un-named-reaction-238 + { + type reversibleArrheniusReaction; + reaction "C3H8 + I-C3H7 = C3H8 + N-C3H7"; + A 8.4e-06; + beta 4.2; + Ta 4365.89; + } + un-named-reaction-239 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "C3H6 + H = I-C3H7"; + k0 + { + A 8.7e+36; + beta -7.5; + Ta 2381.39; + } + kInf + { + A 1.33e+10; + beta 0; + Ta 785.38; + } + F + { + alpha 1; + Tsss 1000; + Ts 645.4; + Tss 6844; + } + thirdBodyEfficiencies + { + coeffs +58 +( +(N2 1) +(AR 0.7) +(HE 1) +(H 1) +(O2 1) +(OH 1) +(O 1) +(H2 2) +(H2O 6) +(HO2 1) +(H2O2 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH3 1) +(CH4 2) +(CH2O 1) +(T-CH2 1) +(S-CH2 1) +(C2H4 1) +(CH3O 1) +(C2H5 1) +(C2H6 3) +(CH 1) +(C2H2 1) +(C2H4OOH 1) +(OC2H3OOH 1) +(C2H3 1) +(CH2CHO 1) +(C2H4O 1) +(HCCO 1) +(CH2CO 1) +(C2H 1) +(CH2OH 1) +(CH3OH 1) +(CH3CHO 1) +(CH3CO 1) +(C2H5OH 1) +(CH2CH2OH 1) +(CH3CHOH 1) +(CH3CH2O 1) +(C3H4 1) +(C3H3 1) +(C3H5 1) +(C3H6 1) +(C3H8 1) +(I-C3H7 1) +(N-C3H7 1) +(C3H6OOH 1) +(OC3H5OOH 1) +(C4H10 1) +(PC4H9 1) +(SC4H9 1) +(C4H8 1) +(SC4H9O2 1) +(C4H8OOH1-3 1) +(NC4KET13 1) +(CHCHO 1) +) +; + } + } + un-named-reaction-240 + { + type reversibleArrheniusReaction; + reaction "I-C3H7 + O2 = C3H6 + HO2"; + A 1.3e+08; + beta 0; + Ta 0; + } + un-named-reaction-241 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "N-C3H7 = C2H4 + CH3"; + k0 + { + A 5.49e+46; + beta -10; + Ta 18004.7; + } + kInf + { + A 1.23e+13; + beta -0.1; + Ta 15202.4; + } + F + { + alpha -1.17; + Tsss 251; + Ts 1e-15; + Tss 1185; + } + thirdBodyEfficiencies + { + coeffs +58 +( +(N2 1) +(AR 1) +(HE 1) +(H 1) +(O2 1) +(OH 1) +(O 1) +(H2 1) +(H2O 1) +(HO2 1) +(H2O2 1) +(CO 1) +(CO2 1) +(HCO 1) +(CH3 1) +(CH4 1) +(CH2O 1) +(T-CH2 1) +(S-CH2 1) +(C2H4 1) +(CH3O 1) +(C2H5 1) +(C2H6 1) +(CH 1) +(C2H2 1) +(C2H4OOH 1) +(OC2H3OOH 1) +(C2H3 1) +(CH2CHO 1) +(C2H4O 1) +(HCCO 1) +(CH2CO 1) +(C2H 1) +(CH2OH 1) +(CH3OH 1) +(CH3CHO 1) +(CH3CO 1) +(C2H5OH 1) +(CH2CH2OH 1) +(CH3CHOH 1) +(CH3CH2O 1) +(C3H4 1) +(C3H3 1) +(C3H5 1) +(C3H6 1) +(C3H8 1) +(I-C3H7 1) +(N-C3H7 1) +(C3H6OOH 1) +(OC3H5OOH 1) +(C4H10 1) +(PC4H9 1) +(SC4H9 1) +(C4H8 1) +(SC4H9O2 1) +(C4H8OOH1-3 1) +(NC4KET13 1) +(CHCHO 1) +) +; + } + } + un-named-reaction-242 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "C3H6 + H = N-C3H7"; + k0 + { + A 6.26e+32; + beta -6.66; + Ta 3522.78; + } + kInf + { + A 1.33e+10; + beta 0; + Ta 1640.52; + } + F + { + alpha 1; + Tsss 1000; + Ts 1310; + Tss 48100; + } + thirdBodyEfficiencies + { + coeffs +58 +( +(N2 1) +(AR 0.7) +(HE 1) +(H 1) +(O2 1) +(OH 1) +(O 1) +(H2 2) +(H2O 6) +(HO2 1) +(H2O2 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH3 1) +(CH4 2) +(CH2O 1) +(T-CH2 1) +(S-CH2 1) +(C2H4 1) +(CH3O 1) +(C2H5 1) +(C2H6 3) +(CH 1) +(C2H2 1) +(C2H4OOH 1) +(OC2H3OOH 1) +(C2H3 1) +(CH2CHO 1) +(C2H4O 1) +(HCCO 1) +(CH2CO 1) +(C2H 1) +(CH2OH 1) +(CH3OH 1) +(CH3CHO 1) +(CH3CO 1) +(C2H5OH 1) +(CH2CH2OH 1) +(CH3CHOH 1) +(CH3CH2O 1) +(C3H4 1) +(C3H3 1) +(C3H5 1) +(C3H6 1) +(C3H8 1) +(I-C3H7 1) +(N-C3H7 1) +(C3H6OOH 1) +(OC3H5OOH 1) +(C4H10 1) +(PC4H9 1) +(SC4H9 1) +(C4H8 1) +(SC4H9O2 1) +(C4H8OOH1-3 1) +(NC4KET13 1) +(CHCHO 1) +) +; + } + } + un-named-reaction-243 + { + type reversibleArrheniusReaction; + reaction "N-C3H7 + O2 = C3H6 + HO2"; + A 3.5e+13; + beta -1.6; + Ta 1761.27; + } + un-named-reaction-244 + { + type reversibleArrheniusReaction; + reaction "N-C3H7 + O2 = C3H6OOH"; + A 2e+09; + beta 0; + Ta 0; + } + un-named-reaction-245 + { + type reversibleArrheniusReaction; + reaction "C3H6OOH = C3H6 + HO2"; + A 2.5e+35; + beta -8.3; + Ta 11070.8; + } + un-named-reaction-246 + { + type reversibleArrheniusReaction; + reaction "C3H6OOH + O2 = OC3H5OOH + OH"; + A 150000; + beta 0; + Ta -3522.54; + } + un-named-reaction-247 + { + type reversibleArrheniusReaction; + reaction "OC3H5OOH = CH2CHO + CH2O + OH"; + A 1e+15; + beta 0; + Ta 21638.4; + } + un-named-reaction-248 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "C4H10 = 2C2H5"; + k0 + { + A 4.72e+15; + beta 0; + Ta 24949.7; + } + kInf + { + A 2.72e+15; + beta 0; + Ta 38048.4; + } + F + { + alpha 0.72; + Tsss 1500; + Ts 1e-10; + Tss 1e+10; + } + thirdBodyEfficiencies + { + coeffs +58 +( +(N2 1) +(AR 1) +(HE 1) +(H 1) +(O2 1) +(OH 1) +(O 1) +(H2 1) +(H2O 1) +(HO2 1) +(H2O2 1) +(CO 1) +(CO2 1) +(HCO 1) +(CH3 1) +(CH4 1) +(CH2O 1) +(T-CH2 1) +(S-CH2 1) +(C2H4 1) +(CH3O 1) +(C2H5 1) +(C2H6 1) +(CH 1) +(C2H2 1) +(C2H4OOH 1) +(OC2H3OOH 1) +(C2H3 1) +(CH2CHO 1) +(C2H4O 1) +(HCCO 1) +(CH2CO 1) +(C2H 1) +(CH2OH 1) +(CH3OH 1) +(CH3CHO 1) +(CH3CO 1) +(C2H5OH 1) +(CH2CH2OH 1) +(CH3CHOH 1) +(CH3CH2O 1) +(C3H4 1) +(C3H3 1) +(C3H5 1) +(C3H6 1) +(C3H8 1) +(I-C3H7 1) +(N-C3H7 1) +(C3H6OOH 1) +(OC3H5OOH 1) +(C4H10 1) +(PC4H9 1) +(SC4H9 1) +(C4H8 1) +(SC4H9O2 1) +(C4H8OOH1-3 1) +(NC4KET13 1) +(CHCHO 1) +) +; + } + } + un-named-reaction-249 + { + type reversibleArrheniusReaction; + reaction "C4H10 + O2 = HO2 + PC4H9"; + A 6e+10; + beta 0; + Ta 26338.6; + } + un-named-reaction-250 + { + type reversibleArrheniusReaction; + reaction "C4H10 + O2 = HO2 + SC4H9"; + A 4e+10; + beta 0; + Ta 25060.3; + } + un-named-reaction-251 + { + type reversibleArrheniusReaction; + reaction "C4H10 + HO2 = H2O2 + PC4H9"; + A 0.0408; + beta 3.59; + Ta 8635.19; + } + un-named-reaction-252 + { + type reversibleArrheniusReaction; + reaction "C4H10 + HO2 = H2O2 + SC4H9"; + A 0.1264; + beta 3.37; + Ta 6904.12; + } + un-named-reaction-253 + { + type reversibleArrheniusReaction; + reaction "C4H10 + O = OH + PC4H9"; + A 1.13e+11; + beta 0; + Ta 3950.27; + } + un-named-reaction-254 + { + type reversibleArrheniusReaction; + reaction "C4H10 + O = OH + SC4H9"; + A 5.62e+10; + beta 0; + Ta 2616.74; + } + un-named-reaction-255 + { + type reversibleArrheniusReaction; + reaction "C4H10 + OH = H2O + PC4H9"; + A 1.054e+07; + beta 0.97; + Ta 798.126; + } + un-named-reaction-256 + { + type reversibleArrheniusReaction; + reaction "C4H10 + OH = H2O + SC4H9"; + A 93400; + beta 1.61; + Ta -17.5573; + } + un-named-reaction-257 + { + type reversibleArrheniusReaction; + reaction "C4H10 + H = H2 + PC4H9"; + A 2800; + beta 2.54; + Ta 3505.13; + } + un-named-reaction-258 + { + type reversibleArrheniusReaction; + reaction "C4H10 + H = H2 + SC4H9"; + A 1690; + beta 2.4; + Ta 2260.97; + } + un-named-reaction-259 + { + type reversibleArrheniusReaction; + reaction "PC4H9 = C2H4 + C2H5"; + A 3.504e+12; + beta 0.463; + Ta 14829.8; + } + un-named-reaction-260 + { + type reversibleArrheniusReaction; + reaction "SC4H9 = C3H6 + CH3"; + A 4.803e+10; + beta 1.044; + Ta 15272.7; + } + un-named-reaction-261 + { + type reversibleArrheniusReaction; + reaction "C4H8 = C3H5 + CH3"; + A 1e+16; + beta 0; + Ta 36683.1; + } + un-named-reaction-262 + { + type reversibleArrheniusReaction; + reaction "C4H8 + H = C2H3 + C2H4 + H2"; + A 660; + beta 2.54; + Ta 3403.71; + } + un-named-reaction-263 + { + type reversibleArrheniusReaction; + reaction "O2 + SC4H9 = SC4H9O2"; + A 7.5e+09; + beta 0; + Ta 0; + } + un-named-reaction-264 + { + type reversibleArrheniusReaction; + reaction "SC4H9O2 = C4H8 + HO2"; + A 5.075e+42; + beta -9.41; + Ta 20878.6; + } + un-named-reaction-265 + { + type reversibleArrheniusReaction; + reaction "O2 + PC4H9 = C4H8 + HO2"; + A 0.000837; + beta 3.59; + Ta 6038.63; + } + un-named-reaction-266 + { + type reversibleArrheniusReaction; + reaction "O2 + PC4H9 = C4H8OOH1-3"; + A 2e+09; + beta 0; + Ta 0; + } + un-named-reaction-267 + { + type reversibleArrheniusReaction; + reaction "C4H8OOH1-3 = C4H8 + HO2"; + A 2e+12; + beta 0; + Ta 12077.3; + } + un-named-reaction-268 + { + type reversibleArrheniusReaction; + reaction "C4H8OOH1-3 + O2 = NC4KET13 + OH"; + A 0.0035; + beta 2.234; + Ta -8333.32; + } + un-named-reaction-269 + { + type reversibleArrheniusReaction; + reaction "NC4KET13 = CO2 + N-C3H7 + OH"; + A 3e+16; + beta 0; + Ta 20883.6; + } +} diff --git a/UCSD/sandiego20160815_therm.txt b/UCSD/sandiego20160815_therm.txt new file mode 100644 index 0000000..5810341 --- /dev/null +++ b/UCSD/sandiego20160815_therm.txt @@ -0,0 +1,427 @@ +THERMO + 300 1000 5000 +CHCHO H 2 C 2 O 1 G 200.0 3000.0 1000.0 1 + 5.96287949E+00 7.99898746E-03-4.30605647E-06 1.11076174E-09-1.11415021E-13 2 + 2.87255915E+04-5.17392496E+00 2.06863692E+00 1.87233234E-02-1.21318942E-05 3 +-3.33726595E-10 2.32881768E-12 2.97393543E+04 1.47865706E+01 4 +N2 000000N 2 G 300 5000 1000 1 + 2.92664000E+00 1.48797680E-03-5.68476000E-07 1.00970380E-10-6.75335100E-15 2 +-9.22797700E+02 5.98052800E+00 3.29867700E+00 1.40824040E-03-3.96322200E-06 3 + 5.64151500E-09-2.44485400E-12-1.02089990E+03 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5.83226232E-02-5.53259778E-05 3 + 2.59810540E-08-4.77141005E-12-3.27628742E+04 2.44215005E+01 4 +HOCHO 7/ 1/99 THERMC 1H 2O 2 0G 300.000 5000.000 1376.000 11 + 6.68733013e+00 5.14289368e-03-1.82238513e-06 2.89719163e-10-1.70892199e-14 2 +-4.83995400e+04-1.13104798e+01 1.43548185e+00 1.63363016e-02-1.06257421e-05 3 + 3.32132977e-09-4.02176103e-13-4.64616504e+04 1.72885798e+01 4 +OCH2OCHO 4/ 9/98 THERMC 2H 3O 3 0G 300.000 5000.000 1475.000 21 + 1.20233916E+01 8.11262659E-03-2.91356462E-06 4.67340384E-10-2.77375525E-14 2 +-4.33647231E+04-3.33691809E+01 5.19690837E+00 1.58839723E-02 3.53540547E-07 3 +-6.10456923E-09 1.94661801E-12-4.02242792E+04 6.11645828E+00 4 +CH3OCH2O2H 7/20/98 THERMC 2H 6O 3 0G 300.000 5000.000 1392.000 41 + 1.49370964E+01 1.19465829E-02-4.12746359E-06 6.45422590E-10-3.76427939E-14 2 +-4.11001068E+04-4.99552737E+01 1.19855761E+00 4.59060764E-02-3.66252420E-05 3 + 1.49318970E-08-2.46057445E-12-3.65363161E+04 2.31339904E+01 4 +CH3OCH2O 2/ 9/96 THERMC 2H 5O 2 0G 300.000 5000.000 2012.000 21 + 8.60261845E+00 1.35772195E-02-4.84661602E-06 7.77766193E-10-4.62633624E-14 2 +-2.13762444E+04-1.75775023E+01 3.25889339E+00 2.22146359E-02-7.78556340E-06 3 +-2.41484158E-10 4.51914496E-13-1.92377212E+04 1.23680069E+01 4 +CH3OCO 4/20/99 THERMC 2H 3O 2 0G 300.000 5000.000 1362.000 21 + 1.30877600E+01 4.53544950E-03-1.65096364E-06 2.67197277E-10-1.59576863E-14 2 +-2.46616400E+04-3.27914051E+01 3.94199159E+00 2.43434884E-02-1.65595560E-05 3 + 4.58537411E-09-3.31795708E-13-2.14404829E+04 1.66954362E+01 4 +CH3OCHO 4/20/99 THERMC 2H 4O 2 0G 300.000 5000.000 1686.000 21 + 8.69123518E+00 1.15503122E-02-4.27782486E-06 7.02533059E-10-4.24333552E-14 2 +-4.64364769E+04-1.89301478E+01 3.08839783E+00 2.03760048E-02-6.84777040E-06 3 +-7.28186203E-10 5.62130216E-13-4.41855167E+04 1.25364719E+01 4 +OCHO 2/14/95 THERMC 1H 1O 2 0G 300.000 5000.000 1690.000 01 + 6.12628782E+00 3.75602932E-03-1.42010352E-06 2.36429200E-10-1.44167651E-14 2 +-2.17698466E+04-8.01574694E+00 1.35213452E+00 1.50082004E-02-1.09896141E-05 3 + 3.73679840E-09-4.81014498E-13-2.02253647E+04 1.74373147E+01 4 +CH3OCH2OH 2/ 9/96 THERMC 2H 6O 2 0G 300.000 5000.000 2014.000 31 + 8.70981570e+00 1.53602372e-02-5.41003788e-06 8.60573446e-10-5.08819752e-14 2 +-4.76607115e+04-1.80226702e+01 3.15851876e+00 2.44325751e-02-8.66984784e-06 3 +-5.93319328e-11 4.36400003e-13-4.54488899e+04 1.30511235e+01 4 +NC3H7OO C 3H 7O 2 G 300.00 5000.00 1388.00 1 + .127230991E+02 .167336808E-01-.575943184E-05 .897769493E-09-.522275065E-13 2 +-.108816595E+05-.381965321E+02 .156301709E+01 .426192697E-01-.296615075E-04 3 + .114187326E-07-.189894471E-11-.688086375E+04 .219842933E+02 4 +NC3-OOQOOH C 3H 7O 4 G 300.00 5000.00 1388.00 1 + .185146106E+02 .164157074E-01-.573085844E-05 .901975314E-09-.528299084E-13 2 +-.231819444E+05-.618247164E+02 .254387733E+01 .570847379E-01-.472164204E-04 3 + .208289492E-07-.378162942E-11-.178600410E+05 .229447574E+02 4 +CH2OCHO 4/15/ 8 thermC 2H 3O 2 0G 300.000 5000.000 1442.000 21 + 1.00960096e+01 7.19887066e-03-2.59813465e-06 4.18110812e-10-2.48723387e-14 2 +-2.36389018e+04-2.71144175e+01 2.31031671e+00 1.80474065e-02-2.71519637e-06 3 +-4.60918579e-09 1.70037078e-12-2.02910878e+04 1.71549722e+01 4 +H2NO 102290H 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 +END diff --git a/UCSD/sandiego20160815_trans.txt b/UCSD/sandiego20160815_trans.txt new file mode 100644 index 0000000..31a0a7b --- /dev/null +++ b/UCSD/sandiego20160815_trans.txt @@ -0,0 +1,1017 @@ +CHCHO 2 436.000 3.970 0.000 0.000 2.000 + +AR 0 136.500 3.330 0.000 0.000 0.000 +RR 0 136.500 3.330 0.000 0.000 0.000 +AS 0 1045.500 4.580 0.000 0.000 0.000 ! MEC +ASH 1 199.300 4.215 0.000 0.000 1.000 ! MEC +ASH2 2 229.600 4.180 0.000 0.000 1.000 ! MEC +C 0 71.400 3.298 0.000 0.000 0.000 ! * +C2 1 97.530 3.621 0.000 1.760 4.000 +C2O 1 232.400 3.828 0.000 0.000 1.000 ! * +CN2 1 232.400 3.828 0.000 0.000 1.000 ! OIS +C2H 1 265.300 3.721 0.000 0.000 2.500 ! NMM +C2H2 1 265.300 3.721 0.000 0.000 2.500 ! NMM +C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +C2H3 2 265.300 3.721 0.000 0.000 1.000 ! NMM +C2H4 2 238.400 3.496 0.000 0.000 1.500 ! NMM +C2H5 2 247.500 4.350 0.000 0.000 1.500 ! NMM +HOCH2O 2 470.600 4.410 0.000 0.000 1.500 ! WJP +O2C2H4O2H 2 470.600 4.410 0.000 0.000 1.500 ! WJP +C2H5O2 2 470.600 4.410 0.000 0.000 1.500 ! WJP +C2H5O2H 2 470.600 4.410 0.000 0.000 1.500 ! WJP +C2H5O 2 470.600 4.410 0.000 0.000 1.500 ! NMM +PC2H4OH 2 470.600 4.410 0.000 0.000 1.500 ! NMM +SC2H4OH 2 470.600 4.410 0.000 0.000 1.500 ! NMM +O2C2H4OH 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C2H4O 2 436.000 3.970 0.000 0.000 2.000 !=CH3HCO konnov +C2H4O1,2 2 387.3 4.349 0.000 0.000 1.500 ! WJP +C2H6 2 247.500 4.350 0.000 0.000 1.500 ! NMM +C2N 1 232.400 3.828 0.000 0.000 1.000 ! OIS +C2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H2(S) 2 209.000 4.100 0.000 0.000 1.000 ! * +C3H3 1 324.800 4.290 0.000 0.000 1.000 ! NMM +C4H3 1 357.000 4.720 0.000 0.000 1.000 ! NMM +C3H4O 2 443.200 4.120 0.000 0.000 1.000 ! NMM +CHCHCHO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +HCCCHO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +HCCCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +H2CCHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +CH3CCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +CH3CHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +CH2CHCO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +C2H3CO 2 443.200 4.120 0.000 0.000 1.000 ! NMM +!C2H5CHO 2 424.600 4.820 0.000 0.000 1.000 ! NMM +CH2CH2CHO 2 424.600 4.820 0.000 0.000 1.000 ! NMM +C2H5CO 2 424.600 4.820 0.000 0.000 1.000 ! NMM +CH3COCH3 2 435.500 4.860 0.000 0.000 1.000 ! NMM +CH3COCH2 2 435.500 4.860 0.000 0.000 1.000 ! NMM +C3H4 1 324.800 4.290 0.000 0.000 1.000 ! NMM +AC3H4 1 324.800 4.290 0.000 0.000 1.000 ! NMM +C3H4-A 1 324.800 4.290 0.000 0.000 1.000 ! NMM +PC3H4 1 324.800 4.290 0.000 0.000 1.000 ! NMM +C3H4-P 1 324.800 4.290 0.000 0.000 1.000 ! NMM +C3H4C 2 324.800 4.290 0.000 0.000 1.000 ! NMM +C3H6 2 307.800 4.140 0.000 0.000 1.000 ! NMM +C3H6OH 2 487.900 4.820 0.000 0.000 1.000 ! NMM +HOC3H6O2 2 487.900 4.820 0.000 0.000 1.000 ! NMM +!C3H6O 2 411.000 4.820 0.000 0.000 1.000 ! NMM +C3H5O 2 411.000 4.820 0.000 0.000 1.000 ! NMM +C3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM +C4H6 2 357.000 4.720 0.000 0.000 1.000 ! NMM +I-C3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM +N-C3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM +NC3H7 2 303.400 4.810 0.000 0.000 1.000 ! NMM +!IC3H7O 2 468.300 4.760 0.000 0.000 1.000 ! NMM +!NC3H7O 2 487.900 4.820 0.000 0.000 1.000 ! NMM +C3H8 2 303.400 4.810 0.000 0.000 1.000 ! NMM +C4H 1 357.000 4.720 0.000 0.000 1.000 ! NMM +C4H2 1 357.000 4.720 0.000 0.000 1.000 ! NMM +C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * +CH3CHCCH 2 355.000 4.650 0.000 0.000 1.000 ! NMM +IC4H7 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H7 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H71-4 2 355.000 4.650 0.000 0.000 1.000 ! C4H8 WJP +C4H8 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H8-1 2 355.000 4.650 0.000 0.000 1.000 ! NMM +C4H8-2 2 355.000 4.650 0.000 0.000 1.000 ! NMM +!IC4H8 2 355.000 4.650 0.000 0.000 1.000 ! NMM +PC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +C4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +SC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +TC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +IC4H9 2 352.000 5.240 0.000 0.000 1.000 ! NMM +PC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +TC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +SC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +IC4H9O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +PC4H9O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +SC4H9O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +PC4H9O2H 2 496.000 5.200 0.000 0.000 1.000 ! WJP +SC4H9O2H 2 496.000 5.200 0.000 0.000 1.000 ! WJP +IC4H8OH 2 496.000 5.200 0.000 0.000 1.000 ! NMM +C4H8OH-1 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OH-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8O1-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8O1-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8O1-4 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8O2-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP +!IC4H7OH 2 496.000 5.200 0.000 0.000 1.000 ! NMM +O2C4H8OH-1 2 496.000 5.200 0.000 0.000 1.000 ! WJP +O2C4H8OH-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-4 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-1 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-3 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-4 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-2O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-3O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH1-4O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-1O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-3O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +C4H8OOH2-4O2 2 496.000 5.200 0.000 0.000 1.000 ! WJP +IO2C4H8OH 2 496.000 5.200 0.000 0.000 1.000 ! * +C4H7O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +IC4H7O 2 496.000 5.200 0.000 0.000 1.000 ! NMM +!C4H10 2 352.000 5.240 0.000 0.000 1.000 ! NMM +!IC4H10 2 352.000 5.240 0.000 0.000 1.000 ! NMM +C5H2 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C5H3 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C5H5 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C5H6 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C5H7 2 408.000 5.200 0.000 0.000 1.000 ! NMM +CYC5H7 2 408.000 5.200 0.000 0.000 1.000 ! +C5H8 2 408.000 5.200 0.000 0.000 1.000 ! NMM +C6H2 1 408.000 5.200 0.000 0.000 1.000 ! NMM +C6H4 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5(L) 2 412.300 5.349 0.000 0.000 1.000 ! JAM +C6H5OH 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM +OKETPHNL 2 450.000 5.500 0.000 0.000 1.000 ! +C6H4O2 2 450.000 5.500 0.000 0.000 1.000 +C5H4O 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C5H4OH 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C5H5O 2 450.000 5.500 0.000 0.000 1.000 ! NMM +C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! NMM +LC6H5 2 426.300 5.510 0.000 0.000 1.000 +LC3H3C3H2 2 426.300 5.510 0.000 0.000 1.000 +LC3H4C3H2 2 426.300 5.510 0.000 0.000 1.000 +LC3H3C3H3 2 426.300 5.510 0.000 0.000 1.000 +C6H6 2 468.500 5.230 0.000 10.30 1.000 ! NMM +C6H7 2 468.500 5.230 0.000 0.000 1.000 ! NMM +CYC6H7 2 468.500 5.230 0.000 0.000 1.000 ! NMM +CYC6H8 2 468.500 5.230 0.000 0.000 1.000 ! NMM +C6H5CH2 2 495.300 5.680 0.000 0.000 1.000 ! NMM +C6H5CH3 2 495.300 5.680 0.430 12.30 1.000 ! NMM +C6H4CH3 2 495.300 5.680 0.000 0.000 1.000 ! NMM +CH3C6H4 2 495.300 5.680 0.000 0.000 1.000 ! NMM +C6H5CO 2 622.400 5.530 0.000 0.000 1.000 ! NMM +C6H5CHO 2 622.400 5.530 0.000 0.000 1.000 ! NMM +C6H5CH2OH 2 622.400 5.530 0.000 0.000 1.000 ! NMM +OC6H4CH3 2 621.100 5.640 0.000 0.000 1.000 ! NMM +HOC6H4CH3 2 621.100 5.640 0.000 0.000 1.000 ! NMM +XYLYLENE 2 523.600 6.182 0.000 0.000 1.000 +XYLYLRAD 2 523.600 6.182 0.000 0.000 1.000 +C6H5C2H5 2 523.600 5.960 0.000 0.000 1.000 ! NMM +ACH3C2H3 2 523.600 5.960 0.000 0.000 1.000 +ACH3C2H5 2 523.600 5.960 0.000 0.000 1.000 +ACH2RC2H3 2 523.600 5.960 0.000 0.000 1.000 +ACH3CH3 2 523.600 5.960 0.000 0.000 1.000 ! +ACH3RCH2 2 523.600 5.960 0.000 0.000 1.000 +C6H9 2 426.300 5.510 0.000 0.000 1.000 ! NMM +C6H10 2 426.300 5.510 0.000 0.000 1.000 ! NMM +C8H14 2 494.000 6.170 0.000 0.000 1.000 ! NMM +C8H16-C 2 538.1 6.112 0.0 0.0 1.0 ! TCPC +C8H16-1-5 2 511.5 6.297 0.0 0.0 1.0 ! TCPC +!IC8H14 2 494.000 6.170 0.000 0.000 1.000 ! NMM +C6H5C2H3 2 546.200 6.000 0.130 15.00 1.000 ! NMM +C6H5CHCH 2 546.200 6.000 0.000 0.000 1.000 ! NMM +C6H5CCH2 2 546.200 6.000 0.000 0.000 1.000 +C6H5C2H 2 534.300 5.710 0.770 0.000 1.000 ! NMM +C6H5C2 2 534.300 5.710 0.000 0.000 1.000 ! NMM +C6H4C2H3 2 546.200 6.000 0.000 0.000 1.000 ! NMM +C6H4C2H 2 534.300 5.710 0.000 0.000 1.000 ! NMM +AAC2H5 2 695.000 6.530 0.000 0.000 1.000 +AAC2H3 2 689.800 6.500 0.000 0.000 1.000 +AARCCH2 2 689.800 6.500 0.000 0.000 1.000 +AACCH 2 689.800 6.500 0.000 0.000 1.000 +ARACCH 2 689.800 6.500 0.000 0.000 1.000 +ARAC2H3 2 687.200 6.490 0.000 0.000 1.000 +C6H5CCO 2 588.200 5.940 0.000 0.000 1.0001 +C10H7 2 630.400 6.180 0.000 0.000 1.000 ! NMM +C10H7O 2 630.400 6.180 0.000 0.000 1.000 ! NMM +AC2H3C2H5 2 630.400 6.180 0.000 0.000 1.000 +AC2H3C2H3 2 630.400 6.180 0.000 0.000 1.000 +C10H8 2 630.400 6.180 0.000 16.50 1.000 ! NMM +C10H9 2 630.400 6.180 0.000 0.000 1.000 ! NMM +C10H10 2 630.400 6.180 0.000 0.000 1.000 ! NMM +C10H7CH2 2 660.00 6.350 0.000 0.000 1.000 ! NMM +AACH3CH2 2 660.0 6.350 0.000 0.000 1.000 +C10H7OH 2 663.45 6.362 0.000 0.000 1.000 +C10H7CH3 2 660.0 6.350 0.000 0.000 1.000 ! NMM +FLRNTHN 2 812.3 7.170 0.000 0.000 1.000 ! NMM +ACEPHEN 2 812.3 7.170 0.000 0.000 1.000 +ANTHRACN 2 772.0 6.960 0.000 25.40 1.000 ! NMM +CH3INDENE 2 625.0 6.150 0.000 0.000 1.000 +CH3INDENYL 2 625.0 6.150 0.000 0.000 1.000 +AAACH3 2 783.9 6.995 0.000 0.000 1.000 +P1HENANOL 2 783.9 6.995 0.000 0.000 1.000 +P5HENANOL 2 783.9 6.995 0.000 0.000 1.000 +P1HANOXY 2 783.9 6.995 0.000 0.000 1.000 +P5HANOXY 2 783.9 6.995 0.000 0.000 1.000 +AAARCH2 2 783.9 6.995 0.000 0.000 1.000 +AAAC2H5 2 816.6 7.160 0.000 0.000 1.000 +AAAC2H3 2 812.0 7.137 0.000 0.000 1.000 +PHNTHRN 2 772.0 6.960 0.000 38.80 1.000 +PENTANAPH 2 772.0 6.960 0.000 0.000 1.000 +PENAPRAD 2 772.0 6.960 0.000 0.000 1.000 +P1HNTHRNYL 2 772.0 6.960 0.000 38.80 1.000 ! NMM +P5HNTHRNYL 2 772.0 6.960 0.000 38.80 1.000 +PYRENE 2 834.9 7.240 0.000 0.000 1.000 ! NMM +CY5PYREN 2 862.0 7.382 0.000 0.000 1.000 +H4PENTDEF 2 834.9 7.240 0.000 0.000 1.000 +H4PDFRAD 2 834.9 7.240 0.000 0.000 1.000 +PYRENYL 2 834.9 7.240 0.000 0.000 1.000 ! NMM +DHPYRENE 2 834.9 7.240 0.000 0.000 1.000 +BENZOAP 2 832.5 7.550 1.400 0.000 1.000 ! NMM +SMILEY 2 832.5 7.550 0.000 0.000 1.000 +BENZOGHI 2 832.5 7.550 0.000 0.000 1.000 +CPENTACD 2 832.5 7.550 0.000 0.000 1.000 +ACEC10H8 2 695.4 6.760 0.000 0.000 1.000 ! NMM +ACEC10H7 2 695.4 6.760 0.000 0.000 1.000 +INDENE 2 588.6 5.960 0.650 0.000 1.000 ! NMM +INDENYL 2 588.6 5.960 0.000 0.000 1.000 ! NMM +CH3NDENE 2 588.6 5.960 0.000 0.000 1.000 ! NMM +CH3NDNYL 2 588.6 5.960 0.000 0.000 1.000 ! NMM +CH3FLRNE 2 712.6 6.890 0.000 0.000 1.000 +CH3FLRNL 2 712.6 6.890 0.000 0.000 1.000 +FLRENE 2 712.6 6.890 0.000 0.000 1.000 +FLRNYLP 2 712.6 6.890 0.000 0.000 1.000 +FLRNYLA 2 712.6 6.890 0.000 0.000 1.000 +CH2FLRNE 2 712.6 6.890 0.000 0.000 1.000 +C6H5C5H5 2 783.800 6.640 0.000 0.000 1.000 +C6H5C5H4 2 783.800 6.640 0.000 0.000 1.000 +BIBENZYL 2 783.800 6.640 0.000 0.000 1.000 ! NMM +STILBENE 2 772.0 6.960 0.000 0.000 1.000 ! NMM +STILBNRD 2 772.0 6.960 0.000 0.000 1.000 ! NMM +DHANTHRN 2 772.0 6.960 0.000 0.000 1.000 +OBZYLTOL 2 772.0 6.960 0.000 0.000 1.000 +OBZYLTLR 2 772.0 6.960 0.000 0.000 1.000 +DMDP 2 712.6 6.890 0.000 0.000 1.000 +DMDPRD 2 712.6 6.890 0.000 0.000 1.000 +CH 1 80.000 2.750 0.000 0.000 0.000 +CH2 1 144.000 3.800 0.000 0.000 0.000 +T-CH2 1 144.000 3.800 0.000 0.000 0.000 +SCH2 1 144.000 3.800 0.000 0.000 0.000 +S-CH2 1 144.000 3.800 0.000 0.000 0.000 +CH2CHCCH 2 373.700 4.790 0.000 0.000 1.000 ! NMM +CH2CHCCH2 2 373.700 4.790 0.000 0.000 1.000 ! NMM +CH3CHCCH2 2 357.100 4.720 0.000 0.000 1.000 +CH2CH2CCH 2 373.700 4.790 0.000 0.000 1.000 ! NMM +CH2CHCH2 2 316.000 4.220 0.000 0.000 1.000 ! NMM +C3H5 2 316.000 4.220 0.000 0.000 1.000 +AC3H5 2 316.000 4.220 0.000 0.000 1.000 +C3H5-A 2 316.000 4.220 0.000 0.000 1.000 +CH2CHCHCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CHCHCHCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH2CHCHCH2 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH2CO 2 436.000 3.970 0.000 0.000 2.000 +C2H3O1,2 2 436.000 3.970 0.000 0.000 2.000 ! WJP +CH2O 2 498.000 3.590 0.000 0.000 2.000 +OCHO 2 498.000 3.590 0.000 0.000 2.000 ! WJP +HCOH 2 498.000 3.590 0.000 0.000 1.000 +H2CO 2 498.000 3.590 0.000 0.000 2.000 +CH2OH 2 417.000 3.690 1.700 0.000 2.000 +CH2HCO 2 436.000 3.970 0.000 0.000 2.000 +CH2CHO 2 436.000 3.970 0.000 0.000 2.000 +CHOCHO 1 440.200 4.010 0.000 0.000 2.000 ! NMM +CHOCO 1 440.200 4.010 0.000 0.000 2.000 ! NMM +HCO2H 2 481.800 3.626 1.7 0.000 1.000 ! CH3OH +CH3 1 144.000 3.800 0.000 0.000 0.000 +CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM +!CH3CHCCH 2 373.700 4.790 0.000 0.000 1.000 ! NMM +CH3CCCH2 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH3CCCH3 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH3CCH2 2 316.000 4.220 0.000 0.000 1.000 ! NMM +TC3H5 2 316.000 4.220 0.000 0.000 1.000 +C3H5-T 2 316.000 4.220 0.000 0.000 1.000 +CH3CHCH 2 316.000 4.220 0.000 0.000 1.000 ! NMM +SC3H5 2 316.000 4.220 0.000 0.000 1.000 +C3H5-S 2 316.000 4.220 0.000 0.000 1.000 +CH3CH2CCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +CH3HCO 2 436.000 3.970 0.000 0.000 2.000 +CH3CHO 2 436.000 3.970 0.000 0.000 2.000 +HOCHO 2 436.000 3.970 0.000 0.000 2.000 ! WJP +CH3CO 2 436.000 3.970 0.000 0.000 2.000 +CH3CO2 2 436.000 3.970 0.000 0.000 2.000 ! WJP +CH3CO3 2 436.000 3.970 0.000 0.000 2.000 ! WJP +CH3CO3H 2 436.000 3.970 0.000 0.000 2.000 ! WJP +HO2CHO 2 436.000 3.970 0.000 0.000 2.000 ! WJP +O2CHO 2 436.000 3.970 0.000 0.000 2.000 ! WJP +CH3O 2 417.000 3.690 1.700 0.000 2.000 +CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE +CH3O2 2 481.800 3.626 0.000 0.000 1.000 ! WJP +CH3O2H 2 481.800 3.626 0.000 0.000 1.000 ! WJP +CH4 2 141.400 3.746 0.000 2.600 13.000 +CH4O 2 417.000 3.690 1.700 0.000 2.000 +CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS +CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +CO 1 98.100 3.650 0.000 1.950 1.800 +CO2 1 244.000 3.763 0.000 2.650 2.100 +F 0 80.000 2.750 0.000 0.000 0.000 +F2 1 125.700 3.301 0.000 1.600 3.800 +H 0 145.000 2.050 0.000 0.000 0.000 +GAH 1 335.500 4.240 0.000 0.000 1.000 ! MEC +H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM +H2 1 38.000 2.920 0.000 0.790 280.000 +H2CCC 2 265.300 3.721 0.000 0.000 1.000 ! * +H2CCC(S) 2 265.300 3.721 0.000 0.000 1.000 ! * +H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM +H2CCCCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +H2CCCCH2 2 357.100 4.720 0.000 0.000 1.000 ! NMM +H2CCCCCH 1 408.000 5.200 0.000 0.000 1.000 ! NMM +H2CN 1 569.000 3.630 0.000 0.000 1.000 ! OS/JM +H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM +H2O 2 572.400 2.605 1.844 0.000 4.000 +H2O2 2 107.400 3.458 0.000 0.000 3.800 +H2S 2 301.000 3.600 0.000 0.000 1.000 ! OIS +HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS +HCCHCCH 2 357.100 4.720 0.000 0.000 1.000 ! NMM +HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * +HCCOH 2 436.000 3.970 0.000 0.000 2.000 +HCCCHCCH 1 408.000 5.200 0.000 0.000 1.000 ! NMM +HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS +HCO 2 498.000 3.590 0.000 0.000 0.000 +CHO 2 498.000 3.590 0.000 0.000 0.000 +HCO+ 1 498.000 3.590 0.000 0.000 0.000 +HE 0 10.200 2.576 0.000 0.000 0.000 ! * +HF 1 330.000 3.148 1.920 2.460 1.000 ! SV/MEC +HF0 1 352.000 2.490 1.730 0.000 5.000 +HF1 1 352.000 2.490 1.730 0.000 5.000 +HF2 1 352.000 2.490 1.730 0.000 5.000 +HF3 1 352.000 2.490 1.730 0.000 5.000 +HF4 1 352.000 2.490 1.730 0.000 5.000 +HF5 1 352.000 2.490 1.730 0.000 5.000 +HF6 1 352.000 2.490 1.730 0.000 5.000 +HF7 1 352.000 2.490 1.730 0.000 5.000 +HF8 1 352.000 2.490 1.730 0.000 5.000 +HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM +HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +HNNO 2 232.400 3.828 0.000 0.000 1.000 ! * +HNO 2 116.700 3.492 0.000 0.000 1.000 ! * +HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM +HO2 2 107.400 3.458 0.000 0.000 1.000 ! * +HSO2 2 252.000 4.290 0.000 0.000 1.000 ! OIS +N 0 71.400 3.298 0.000 0.000 0.000 ! * +N2 1 97.530 3.621 0.000 1.760 4.000 +N2H 2 71.400 3.798 0.000 0.000 1.000 ! * +N2H2 2 71.400 3.798 0.000 0.000 1.000 ! * +N2H3 2 200.000 3.900 0.000 0.000 1.000 ! * +N2H4 2 205.000 4.230 0.000 4.260 1.500 +N2O 1 232.400 3.828 0.000 0.000 1.000 ! * +NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS +NH 1 80.000 2.650 0.000 0.000 4.000 +NH2 2 80.000 2.650 0.000 2.260 4.000 +NH3 2 481.000 2.920 1.470 0.000 10.000 +NO 1 97.530 3.621 0.000 1.760 4.000 +NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS +NO2 2 200.000 3.500 0.000 0.000 1.000 ! * +O 0 80.000 2.750 0.000 0.000 0.000 +O2 1 107.400 3.458 0.000 1.600 3.800 +O3 2 180.000 4.100 0.000 0.000 2.000 +OH 1 80.000 2.750 0.000 0.000 0.000 +S 0 847.000 3.839 0.000 0.000 0.000 ! OIS +S2 1 847.000 3.900 0.000 0.000 1.000 ! OIS +SH 1 847.000 3.900 0.000 0.000 1.000 ! OIS +SO 1 301.000 3.993 0.000 0.000 1.000 ! OIS +SO2 2 252.000 4.290 0.000 0.000 1.000 ! OIS +SO3 2 378.400 4.175 0.000 0.000 1.000 ! OIS +SIH4 2 207.6 4.084 0.000 0.000 1.000 ! MEC +SIH3 2 170.3 3.943 0.000 0.000 1.000 ! MEC +SIH2 2 133.1 3.803 0.000 0.000 1.000 ! MEC +SIH 1 95.8 3.662 0.000 0.000 1.000 ! MEC +SI 0 3036. 2.910 0.000 0.000 0.000 ! MEC +SI2H6 2 301.3 4.828 0.000 0.000 1.000 ! MEC +SI2H5 2 306.9 4.717 0.000 0.000 1.000 ! MEC +SI2H4 2 312.6 4.601 0.000 0.000 1.000 ! MEC +SI2H3 2 318.2 4.494 0.000 0.000 1.000 ! MEC +SI2H2 2 323.8 4.383 0.000 0.000 1.000 ! MEC +SI2 1 3036. 3.280 0.000 0.000 1.000 ! MEC +SI3 2 3036. 3.550 0.000 0.000 1.000 ! MEC +SIF3 2 309.6 4.359 0.000 0.000 1.000 ! MEC +SIF3NH2 2 231.0 4.975 0.000 0.000 1.000 ! MEC +SIF4 2 171.9 4.880 0.000 0.000 1.000 ! SVE +SIHF3 2 180.8 4.681 0.000 0.000 1.000 ! MEC +H2SISIH2 2 312.6 4.601 0.000 0.000 1.000 ! MEC +H3SISIH 2 312.6 4.601 0.000 0.000 1.000 ! MEC +SI3H8 2 331.2 5.562 0.000 0.000 1.000 ! MEC +ASH3 2 259.8 4.145 0.000 0.000 1.000 ! MEC +AS2 1 1045.5 5.510 0.000 0.000 1.000 ! MEC +GAME3 2 378.2 5.52 0.000 0.000 1.000 ! MEC +GAME2 2 675.8 5.22 0.000 0.000 1.000 ! MEC +GAME 2 972.7 4.92 0.000 0.000 1.000 ! MEC +GA 0 2961.8 4.62 0.000 0.000 0.000 ! MEC +K 0 850. 4.25 0.000 0.000 1.000 ! SINGH +KOH 2 1213. 4.52 0.000 0.000 1.000 ! SINGH +KO2 2 1213. 4.69 0.000 0.000 1.000 ! SINGH +KH 1 93.3 3.542 0.000 0.000 1.000 ! SINGH +K+ 0 850. 4.25 0.000 0.000 1.000 ! SINGH +E 0 850. 425. 0.000 0.000 1.000 ! SINGH +KCL 1 1989. 4.186 0.000 0.000 1.000 ! SINGH +CL 0 130.8 3.613 0.000 0.000 1.000 ! SINGH +CL- 0 130.8 3.613 0.000 0.000 1.000 ! SINGH +HCL 1 344.7 3.339 1.084 0.000 1.000 ! SINGH +KO 1 383.0 3.812 0.000 0.000 1.000 ! SINGH +NC10H22 2 540.0 7.085 0.0 0.0 1.0 ! TCPC +NC10H22O 2 600.6 7.229 1.8 0.0 1.0 ! TCPC +335C10H22 2 522.0 6.873 0.0 0.0 1.0 ! WJP +2255C10H22 2 497.3 6.899 0.0 0.0 1.0 ! WJP +IC8H18 2 458.5 6.414 0.0 0.0 1.0 ! WJP +AC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP +BC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP +CC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP +DC8H17 2 458.5 6.414 0.0 0.0 1.0 ! WJP +1C8H17OH 2 581.3 6.506 2.0 0.0 1.0 ! TCPC +AC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP +BC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP +CC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP +DC8H17O 2 581.3 6.506 2.0 0.0 1.0 ! WJP +1C8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJP +IC8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJP +JC8H16 2 485.6 6.440 0.3 0.0 1.0 ! WJP +IC8H15 2 485.6 6.440 0.3 0.0 1.0 ! WJP +IC8H14 2 485.6 6.440 0.3 0.0 1.0 ! WJP +C7H16 2 459.6 6.253 0.0 0.0 1.0 ! TCPC +C7H15-1 2 459.6 6.253 0.0 0.0 1.0 ! WJP +C7H15-2 2 459.6 6.253 0.0 0.0 1.0 ! WJP +C7H15-3 2 459.6 6.253 0.0 0.0 1.0 ! WJP +C7H15-4 2 459.6 6.253 0.0 0.0 1.0 ! WJP +NEOC7H16 2 437.3 6.168 0.0 0.0 1.0 ! WJP +2-4C7H16 2 437.3 6.168 0.0 0.0 1.0 ! WJP +QC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +PC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +OC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +!NC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +XC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +YC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +ZC7H15 2 437.3 6.168 0.0 0.0 1.0 ! WJP +1C7H15OH 2 561.0 6.317 1.7 0.0 1.0 ! TCPC +C7H15O-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2H-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2H-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2H-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H15O2H-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-5 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-5 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH2-6 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-4 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-5 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-6 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH3-7 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH4-1 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH4-2 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH4-3 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14OOH1-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH1-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH1-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH1-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH2-6O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-4O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-5O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-6O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH3-7O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH4-1O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH4-2O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14OOH4-3O2 2 600.6 7.229 1.8 0.0 1.0 ! NC10H22O WJP +C7H14O1-2 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O1-3 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O1-4 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O1-5 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O2-3 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O2-4 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O2-5 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O2-6 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O3-4 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +C7H14O3-5 2 511.5 6.297 0.0 0.0 1.0 ! C8H16-1-5 WJP +NC7KET12 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET13 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET14 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET15 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET21 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET23 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET24 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET25 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET26 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET31 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET32 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET34 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET35 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET36 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET37 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET41 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET42 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +NC7KET43 2 581.3 6.506 2.0 0.0 1.0 ! 1C8H17OH WJP +QC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +PC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +OC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +NC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +NC7H15 2 459.980 6.310 0.0 0.0 1.0 ! Ranzi +XC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +YC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +ZC7H15O 2 561.0 6.317 1.7 0.0 1.0 ! WJP +C7H14 2 457.8 6.173 0.3 0.0 1.0 ! TCPC +1C7H14 2 457.8 6.173 0.3 0.0 1.0 ! TCPC +C7H14-1 2 457.8 6.173 0.3 0.0 1.0 ! TCPC +C7H14-2 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H14-3 2 457.8 6.173 0.3 0.0 1.0 ! WJP +C7H13 2 457.8 6.173 0.3 0.0 1.0 ! WJP +IBC7H14 2 439.2 6.151 0.0 0.0 1.0 ! TCPC +O-C7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +PC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +XC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +YC7H14 2 439.2 6.151 0.0 0.0 1.0 ! WJP +PC7H13 2 439.2 6.151 0.0 0.0 1.0 ! WJP +XC7H13 2 439.2 6.151 0.0 0.0 1.0 ! WJP +NC6H14 2 427.4 5.946 0.0 0.0 1.0 ! WJP +NEOC6H14 2 406.1 5.842 0.0 0.0 1.0 ! WJP +XC6H14 2 416.7 5.852 0.0 0.0 1.0 ! WJP +3-C6H14 2 422.5 5.870 0.0 0.0 1.0 ! WJP +IC6H14 2 422.5 5.870 0.0 0.0 1.0 ! WJP +C2H5COC3H7-N 2 498.6 6.009 2.0 0.0 1.0 ! TCPC +FC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJP +GC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJP +HC6H13 2 406.1 5.842 0.0 0.0 1.0 ! WJP +AC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +BC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +C-C6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +DC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +EC6H13 2 422.5 5.870 0.0 0.0 1.0 ! WJP +1C6H13OH 2 541.5 5.674 1.8 0.0 1.0 ! TCPC +FC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +GC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +HC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +AC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +BC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +C-C6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +DC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +EC6H13O 2 541.5 5.674 1.8 0.0 1.0 ! WJP +NEOC6H12 2 397.9 5.767 0.0 0.0 1.0 ! WJP +KC6H12 2 435.9 5.807 0.0 0.0 1.0 ! WJP +JC6H12 2 415.3 5.794 0.0 0.0 1.0 ! WJP +C-C6H12 2 414.4 5.872 0.0 0.0 1.0 ! WJP +C-C6H12-C 2 411.9 5.860 0.0 0.0 1.0 ! WJP +H-C6H12 2 430.6 5.843 0.0 0.0 1.0 ! WJP +H-C6H12-C 2 433.6 5.825 0.0 0.0 1.0 ! WJP +BC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJP +3C6H12 2 431.5 5.859 0.0 0.0 1.0 ! WJP +3C6H12-C 2 428.9 5.830 0.3 0.0 1.0 ! WJP +2C6H12 2 429.6 5.829 0.0 0.0 1.0 ! WJP +2C6H12-C 2 432.4 5.827 0.0 0.0 1.0 ! WJP +1C6H12 2 423.2 5.834 0.4 0.0 1.0 ! WJP +AC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJP +DC6H12 2 414.4 5.872 0.0 0.0 1.0 ! WJP +NEOC6H11 2 397.9 5.767 0.0 0.0 1.0 ! WJP +C6H11OOH1-4 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +C6H11OOH1-5 2 561.0 6.317 1.7 0.0 1.0 ! 1C7H15OH WJP +C6H11O1-4 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +C6H11O1-5 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +IC6H12 2 430.1 5.833 0.0 0.0 1.0 ! WJP +NC3H7COOC2H5 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET12 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET13 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET14 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET15 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET21 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET23 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET24 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET25 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET31 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC5KET32 2 494.8 6.174 1.8 0.0 1.0 ! TCPC +NC3H7COOC3H7-N 2 467.0 6.548 1.8 0.0 1.0 ! TCPC +NC6KET12 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET13 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET14 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET15 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET21 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET23 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET24 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET25 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET26 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET31 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET32 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET34 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET35 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC6KET36 2 467.0 6.548 1.8 0.0 1.0 ! WJP +NC5H12 2 391.7 5.591 0.0 0.0 1.0 ! WJP +NEO-C5H12 2 357.8 5.550 0.0 0.0 1.0 ! WJP +IC5H12 2 382.1 5.548 0.0 0.0 1.0 ! WJP +NC5H11CHO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H11CO 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-1 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-2 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-3 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-4 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +NC5H10CHO-5 2 498.6 6.009 2.0 0.0 1.0 ! C2H5COC3H7-N WJP +1C5H11OH 2 523.2 5.664 1.7 0.0 1.0 ! TCPC +IC5H11OH-1 2 451.9 6.041 0.0 0.0 1.0 ! WJP +IC5H11OH-2 2 431.4 5.624 1.9 0.0 1.0 ! WJP +1C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +2C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +3C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +AC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +BC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +CC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +DC5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2H-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2H-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H11O2H-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-5 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH3-1 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH3-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-2O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-3O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH1-5O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-1O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-3O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH2-5O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH3-1O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10OOH3-2O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O1-2 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O1-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O1-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O1-5 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O2-3 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H10O2-4 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C5H9OOH-14 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +C5H9OOH-15 2 541.5 5.674 1.8 0.0 1.0 ! 1C6H13OH WJP +C5H9O-14 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP +C5H9O-15 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP +NEO-C5H11O 2 523.2 5.664 1.7 0.0 1.0 ! WJP +C2H5COC2H5 2 476.7 5.714 2.7 0.0 1.0 ! TCPC +C2H5COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJP +PC2H4COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJP +SC2H4COC2H3 2 476.7 5.714 2.7 0.0 1.0 ! WJP +IC3H7COCH3 2 469.0 5.632 2.8 0.0 1.0 ! WJP +NC3H7COCH3 2 477.0 5.735 2.5 0.0 1.0 ! WJP +NC4H9CHO 2 476.0 5.778 2.6 0.0 1.0 ! TCPC +NC4H9CO 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C4H8CHO-1 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C4H8CHO-2 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C4H8CHO-3 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C4H8CHO-4 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET12 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET13 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET14 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET21 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET23 2 476.0 5.778 2.6 0.0 1.0 ! WJP +NC4KET24 2 476.0 5.778 2.6 0.0 1.0 ! WJP +C-C5H10 2 372.1 5.446 0.0 0.0 1.0 ! WJP +BC5H10 2 391.4 5.550 0.0 0.0 1.0 ! WJP +AC5H10 2 386.6 5.532 0.5 0.0 1.0 ! WJP +2C5H10 2 396.8 5.458 0.0 0.0 1.0 ! WJP +C5H10-2 2 396.8 5.458 0.0 0.0 1.0 ! WJP +1C5H10 2 386.2 5.489 0.4 0.0 1.0 ! WJP +C5H10 2 386.2 5.489 0.4 0.0 1.0 ! WJP +C5H10-1 2 386.2 5.489 0.4 0.0 1.0 ! WJP +C5H9 2 396.8 5.458 0.0 0.0 1.0 ! WJP +IC5H9 2 386.6 5.532 0.5 0.0 1.0 ! WJP +NC4H10 2 350.9 5.206 0.0 0.0 1.0 ! WJP +!C4H10 2 350.9 5.206 0.0 0.0 1.0 ! WJP +C4H10 2 352.0 5.240 0.0 0.0 1.0 ! Ranzi +IC4H10 2 335.7 5.208 0.1 0.0 1.0 ! WJP +NC4H9OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP +IC4H7OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP +IC4H6OH 2 502.2 5.356 1.8 0.0 1.0 ! WJP +C4H7CHO1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7CO1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7CHO1-43 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7CHO1-44 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +C4H7OOH1-4 2 523.2 5.664 1.7 0.0 1.0 ! 1C5H11OH WJP +C4H7O1-4 2 476.0 5.778 2.6 0.0 1.0 ! NC4H9CHO WJP +IC3H7CHO 2 436.4 5.352 0.0 0.0 1.0 ! TCPC +TC3H6O2CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +TC3H6O2HCO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +TC3H6OHCHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC3H5O2HCHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +NC3H7CHO 2 464.2 5.009 2.6 0.0 1.0 ! TCPC +AC3H5CHO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +AC3H5CO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C2H3CHCHO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C2H5CHCHO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3H6CHO-1 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3H6CHO-2 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3H6CHO-3 2 464.2 5.009 2.6 0.0 1.0 ! WJP +SC3H5CHO 2 464.2 5.009 2.6 0.0 1.0 ! TCPC +SC3H5CO 2 464.2 5.009 2.6 0.0 1.0 ! TCPC +C2H5OCHO 2 427.0 5.117 2.0 0.0 1.0 ! TCPC +CH3CHOCHO 2 427.0 5.117 2.0 0.0 1.0 ! TCPC +C2H5COCH3 2 454.0 5.413 3.3 0.0 1.0 ! TCPC +C2H5COCH2 2 454.0 5.413 3.3 0.0 1.0 ! WJP +C2H3COCH3 2 454.0 5.413 3.3 0.0 1.0 ! WJP +C3KET12 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3KET13 2 464.2 5.009 2.6 0.0 1.0 ! WJP +C3KET21 2 464.2 5.009 2.6 0.0 1.0 ! WJP +IC3H7CO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +NC3H7CO 2 464.2 5.009 2.6 0.0 1.0 ! WJP +IC3H6CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +TC3H6CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +TC3H6OCHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC3H6CO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC3H5CHO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC3H5CO 2 436.4 5.352 0.0 0.0 1.0 ! WJP +IC4H8 2 344.5 5.089 0.5 0.0 1.0 ! WJP +2-C4H8 2 354.1 5.135 0.0 0.0 1.0 ! WJP +2-C4H8-S 2 359.7 5.076 0.3 0.0 1.0 ! WJP +1-C4H8 2 345.7 5.088 0.3 0.0 1.0 ! WJP +1,3-C4H6 2 350.4 4.984 0.0 0.0 1.0 ! WJP +1,2-C4H6 2 370.3 4.984 0.4 0.0 1.0 ! WJP +C3H6O 2 403.6 4.968 2.0 0.0 1.0 ! WJP +C3H6O1-3 2 403.6 4.968 2.0 0.0 1.0 ! WJP +C3H6O1-2 2 403.6 4.968 2.0 0.0 1.0 ! WJP +C2H5CHO 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH1-2 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH1-3 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH2-1 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH1-2O2 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH1-3O2 2 435.2 4.662 2.7 0.0 1.0 ! WJP +C3H6OOH2-1O2 2 435.2 4.662 2.7 0.0 1.0 ! WJP +NC3H7OH 2 481.5 4.997 1.7 0.0 1.0 ! WJP +IC3H7OH 2 459.5 5.036 1.7 0.0 1.0 ! WJP +CH3OC2H5 2 364.6 4.998 1.2 0.0 1.0 ! WJP +IC3H5OH 2 459.5 5.036 1.7 0.0 1.0 ! WJP +TC3H6OH 2 459.5 5.036 1.7 0.0 1.0 ! WJP +NC3H7O 2 481.5 4.997 1.7 0.0 1.0 ! WJP +NC3H7O2 2 481.5 4.997 1.7 0.0 1.0 ! WJP +NC3H7O2H 2 481.5 4.997 1.7 0.0 1.0 ! WJP +IC3H7O 2 459.5 5.036 1.7 0.0 1.0 ! WJP +IC3H7O2 2 459.5 5.036 1.7 0.0 1.0 ! WJP +IC3H7O2H 2 459.5 5.036 1.7 0.0 1.0 ! WJP +C3H5OH 2 481.5 4.997 1.7 0.0 1.0 ! WJP +C2H3CHO 2 428.8 4.958 2.9 0.0 1.0 ! WJP +CH2CCH2OH 2 481.5 4.997 1.7 0.0 1.0 ! WJP +A-AC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +A-BC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +AC3H4COC2H5 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +AC3H4COCH3 3 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +AC3H5CHCOCH3 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-A 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-AO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-B 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-BO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-C 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-CO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-D 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H10OOH-DO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +AC5H11 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +AC5H11O2 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +AC5H11O2H 3 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +A-CC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +A-DC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-A 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-AO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-C 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-CO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-D 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +BC5H10OOH-DO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +BC5H11 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +BC5H11O2 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +BC5H11O2H 3 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +B-CC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +B-DC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +C2H5CHCO 3 436.950 5.016 0.000 0.000 0.000 !FLAMEMASTER +C2H5COC2H4P 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C2H5COC2H4S 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C3H6COC2H5-1 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C3H6COC2H5-2 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C3H6COC2H5-3 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C3H6COCH3-1 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C3H6COCH3-2 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C3H6COCH3-3 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C4H6CHO1-43 3 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +C4H6CHO1-44 3 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +C4H8COCH3-1 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C4H8COCH3-2 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C4H8COCH3-3 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C4H8COCH3-4 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-1 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-2 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-3 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-4 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10CHO-5 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +C5H10OOH1-5 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +C5H11-1 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +C5H11-2 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +C5H11-3 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +C5H9O1-4 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C5H9O1-5 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +C5H9OOH1-4 3 543.585 5.680 0.000 0.000 0.000 !FLAMEMASTER +C5H9OOH1-5 3 543.585 5.680 0.000 0.000 0.000 !FLAMEMASTER +C6H11 3 482.473 5.307 0.000 0.000 0.000 !FLAMEMASTER +C6H12-1 3 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER +C6H12-2 3 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER +C6H12-3 3 485.857 5.328 0.000 0.000 0.000 !FLAMEMASTER +C6H12O1-2 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O1-3 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O1-4 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O1-5 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O2-3 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O2-4 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O2-5 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12O3-4 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-2 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-2O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-3 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-3O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-4 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-4O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-5 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH1-5O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-1 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-1O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-3 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-3O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-4 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-4O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-5 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-5O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-6 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH2-6O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-1 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-1O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-2 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-2O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-4 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-4O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-5 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-5O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-6 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H12OOH3-6O2 3 677.149 6.436 0.000 0.000 0.000 !FLAMEMASTER +C6H13-1 3 489.224 5.349 0.000 0.000 0.000 !FLAMEMASTER +C6H13-2 3 489.224 5.349 0.000 0.000 0.000 !FLAMEMASTER +C6H13-3 3 489.224 5.349 0.000 0.000 0.000 !FLAMEMASTER +C6H13O-1 3 540.597 5.662 0.000 0.000 0.000 !FLAMEMASTER +C6H13O-2 3 540.597 5.662 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2-1 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2-2 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2-3 3 588.653 5.943 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2H-1 3 591.585 5.960 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2H-2 3 591.585 5.960 0.000 0.000 0.000 !FLAMEMASTER +C6H13O2H-3 3 591.585 5.960 0.000 0.000 0.000 !FLAMEMASTER +C6H13O-3 3 540.597 5.662 0.000 0.000 0.000 !FLAMEMASTER +CC4H8O 3 444.197 5.063 0.000 0.000 0.000 !FLAMEMASTER +CC5H10 3 437.102 5.017 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-A 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-AO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-B 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-BO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-D 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +CC5H10OOH-DO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +CC5H11 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +CC5H11O2 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +CC5H11O2H 3 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +C-DC5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +CH2CH2COCH3 3 440.584 5.040 0.000 0.000 0.000 !FLAMEMASTER +CH2CHOOHCOCH3 3 546.562 5.698 0.000 0.000 0.000 !FLAMEMASTER +CH3CHCHO 3 387.860 4.687 0.000 0.000 0.000 !FLAMEMASTER +CH3CHCOCH3 3 440.584 5.040 0.000 0.000 0.000 !FLAMEMASTER +CH3CHOOCOCH3 3 546.562 5.698 0.000 0.000 0.000 !FLAMEMASTER +CH3COCH2O 3 447.639 5.086 0.000 0.000 0.000 !FLAMEMASTER +CH3COCH2O2 3 502.115 5.429 0.000 0.000 0.000 !FLAMEMASTER +CH3COCH2O2H 3 505.403 5.449 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-A 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-AO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-B 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-BO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-C 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +DC5H10OOH-CO2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +DC5H11 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +DC5H11O2 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +DC5H11O2H 3 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COC2H4P 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COC2H4S 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COC2H5 3 531.165 5.606 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COCH2 3 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +IC3H5COCH3 3 485.716 5.327 0.000 0.000 0.000 !FLAMEMASTER +IC3H6CHCOCH2 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +IC3H6CHCOCH3 3 531.165 5.606 0.000 0.000 0.000 !FLAMEMASTER +IC3H6COC2H3 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +IC3H6COC2H5 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +IC3H6COCH3 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COC2H3 3 531.165 5.606 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COC2H4P 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COC2H4S 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COC2H5 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +IC3H7COCH2 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +IC4H6Q2-II 3 597.176 5.992 0.000 0.000 0.000 !FLAMEMASTER +IC4H7-I1 3 380.022 4.633 0.000 0.000 0.000 !FLAMEMASTER +IC4H7OOH 3 498.949 5.410 0.000 0.000 0.000 !FLAMEMASTER +IC4H8O 3 444.197 5.063 0.000 0.000 0.000 !FLAMEMASTER +IC4H8OOH-I 3 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +IC4H8OOH-IO2 3 600.078 6.009 0.000 0.000 0.000 !FLAMEMASTER +IC4H8OOH-T 3 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +IC4H8OOH-TO2 3 600.078 6.009 0.000 0.000 0.000 !FLAMEMASTER +IC4H9O2 3 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +IC4H9O2H 3 505.540 5.450 0.000 0.000 0.000 !FLAMEMASTER +IC4KETII 3 549.655 5.716 0.000 0.000 0.000 !FLAMEMASTER +IC4KETIT 3 549.655 5.716 0.000 0.000 0.000 !FLAMEMASTER +IC5KETAA 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETAB 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETAC 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETAD 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETCA 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETCB 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETCD 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETDA 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETDB 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +IC5KETDC 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +NC3H7COC2H4P 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +NC3H7COC2H4S 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +NC3H7COC2H5 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +NC3H7COCH2 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +NC4H9COCH2 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +NC4H9COCH3 3 537.467 5.643 0.000 0.000 0.000 !FLAMEMASTER +NEO-C5H10O 3 492.434 5.369 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H10OOH 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H10OOH-O2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H11 3 440.735 5.041 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H11O 3 495.769 5.390 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H11O2 3 546.691 5.698 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H11O2H 3 549.783 5.717 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H12 3 444.347 5.064 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H9Q2 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +NEOC5H9Q2-N 3 639.455 6.230 0.000 0.000 0.000 !FLAMEMASTER +NEOC5KEJOL 3 540.467 5.661 0.000 0.000 0.000 !FLAMEMASTER +NEOC5KET 3 591.463 5.959 0.000 0.000 0.000 !FLAMEMASTER +NEOC5KETOX 3 540.467 5.661 0.000 0.000 0.000 !FLAMEMASTER +O2C4H8CHO 3 588.531 5.942 0.000 0.000 0.000 !FLAMEMASTER +O2HC4H8CO 3 588.531 5.942 0.000 0.000 0.000 !FLAMEMASTER +SC3H5COCH2 3 482.331 5.306 0.000 0.000 0.000 !FLAMEMASTER +TC3H6COC2H3 3 527.994 5.587 0.000 0.000 0.000 !FLAMEMASTER +TC3H6COC2H5 3 534.323 5.625 0.000 0.000 0.000 !FLAMEMASTER +TC3H6COCH3 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +TC4H8CHO 3 489.084 5.348 0.000 0.000 0.000 !FLAMEMASTER +TC4H8OOH-I 3 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +TC4H8OOH-IO2 3 600.078 6.009 0.000 0.000 0.000 !FLAMEMASTER +TC4H9O2 3 502.252 5.430 0.000 0.000 0.000 !FLAMEMASTER +TC4H9O2H 3 505.540 5.450 0.000 0.000 0.000 !FLAMEMASTER +JP10 3 642.441 6.246 0.000 0.000 0.000 !FLAMEMASTER + +!ethanol +C2H5OH 2 470.600 4.410 0.000 0.000 1.500 ! NMM +CH3CHOH 2 362.600 4.530 0.000 0.000 1.500 ! MI +CH3CH2O 2 470.600 4.410 0.000 0.000 1.500 ! NMM !JLI_MV +HOC2H4O2 2 523.2 5.664 1.7 0.0 1.0 ! WJP !JLI_MV +CH2CH2OH 2 362.600 4.530 0.000 0.000 1.500 ! MI +C2H4OH 2 362.600 4.530 0.000 0.000 1.500 ! MI + +C3H6OOH 2 487.900 4.820 0.000 0.000 1.000 !adopted from MI +OC3H5OOH 2 487.900 4.820 0.000 0.000 1.000 +C2H4OOH 2 470.600 4.410 0.000 0.000 1.500 +OC2H3OOH 2 470.600 4.410 0.000 0.000 1.500 + +!heptane +NC7H15 2 459.980 6.310 0.000 0.000 1.000 !Ranzi +C7H14 2 459.980 6.310 0.000 0.000 1.000 !Ranzi +NC7-QOOH 2 561.000 6.317 1.700 0.000 1.000 !WJP +NC7-OQOOH 2 581.300 6.506 2.000 0.000 1.000 !1c8h17oh wjp + +!DME +CH3OCH3 2 329.400 4.624 0.000 0.000 1.000 !loc_est +CH3OCH2 2 329.400 4.624 0.000 0.000 1.000 !=CH3OCH3 +CH3OCH2O2 2 329.400 4.624 0.000 0.000 1.000 !=CH3OCH3 +CH2OCH2O2H 2 329.400 4.624 0.000 0.000 1.000 !=CH3OCH3 +CH3OCH2O2H 2 329.400 4.624 0.000 0.000 1.000 !=CH3OCH3 +HO2CH2OCHO 2 329.400 4.624 0.000 0.000 1.000 !=CH3OCH3 +O2CH2OCH2O2H 2 329.400 4.624 0.000 0.000 1.000 !=CH3OCH3 + +HOCHO 2 470.600 4.410 0.000 0.000 1.500 +OCH2OCHO 2 329.400 4.624 0.000 0.000 1.000 !=CH3OCH3 +CH3OCHO 2 406.500 4.709 0.000 0.000 1.000 !loc_est +CH3OCH2OH 2 329.400 4.624 0.000 0.000 1.000 !=CH3OCH3 +CH3OCH2O2H 2 329.400 4.624 0.000 0.000 1.000 !=CH3OCH3 +CH3OCH2O 2 470.900 4.862 0.000 0.000 1.000 !loc_est +CH3OCO 2 406.500 4.709 0.000 0.000 1.000 !=CH3OCHO +HCOOH 2 470.600 4.410 0.000 0.000 1.500 !ZHAO +HOCH2OCO 2 329.400 4.624 0.000 0.000 1.000 !=CH3OCH3 + +END diff --git a/UCSD/sandiego20161214_mechCK.cti b/UCSD/sandiego20161214_mechCK.cti new file mode 100644 index 0000000..e635532 --- /dev/null +++ b/UCSD/sandiego20161214_mechCK.cti @@ -0,0 +1,1872 @@ +units(length='cm', time='s', quantity='mol', act_energy='cal/mol') + +ideal_gas(name='gas', + elements="N Ar He H O C", + species="""N2 AR HE H + O2 OH O H2 + H2O HO2 H2O2 CO + CO2 HCO CH3 CH4 + CH2O T-CH2 S-CH2 C2H4 + CH3O C2H5 C2H6 CH + C2H2 C2H4OOH OC2H3OOH C2H3 + CH2CHO C2H4O HCCO CH2CO + C2H CH2OH CH3OH CH3CHO + CH3CO C2H5OH CH2CH2OH CH3CHOH + CH3CH2O C3H4 C3H3 C3H5 + C3H6 C3H8 I-C3H7 N-C3H7 + C3H6OOH OC3H5OOH C4H10 PC4H9 + SC4H9 C4H8 SC4H9O2 C4H8OOH1-3 + NC4KET13 CHCHO""", + reactions='all', + transport='Mix', + initial_state=state(temperature=300.0, pressure=OneAtm)) + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name=u'N2', + atoms='N:2', + thermo=(NASA([300.00, 1000.00], + [ 3.29867700E+00, 1.40824040E-03, -3.96322200E-06, + 5.64151500E-09, -2.44485400E-12, -1.02089990E+03, + 3.95037200E+00]), + NASA([1000.00, 5000.00], + [ 2.92664000E+00, 1.48797680E-03, -5.68476000E-07, + 1.00970380E-10, -6.75335100E-15, -9.22797700E+02, + 5.98052800E+00])), + transport=gas_transport(geom='linear', + diam=3.621, + well_depth=97.53, + polar=1.76, + rot_relax=4.0), + note=u'000000') + +species(name=u'AR', + atoms='Ar:1', + thermo=(NASA([300.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.36600000E+00]), + NASA([1000.00, 5000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.36600000E+00])), + transport=gas_transport(geom='atom', + diam=3.33, + well_depth=136.5), + note=u'000000') + +species(name=u'HE', + atoms='He:1', + thermo=(NASA([300.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 9.28723974E-01]), + NASA([1000.00, 5000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 9.28723974E-01])), + transport=gas_transport(geom='atom', + diam=2.576, + well_depth=10.2), + note=u'000000') + +species(name=u'H', + atoms='H:1', + thermo=(NASA([300.00, 1000.00], + [ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15, + 2.30081632E-18, -9.27732332E-22, 2.54736599E+04, + -4.46682853E-01]), + NASA([1000.00, 5000.00], + [ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14, + -4.73515235E-18, 4.98197357E-22, 2.54736599E+04, + -4.46682914E-01])), + transport=gas_transport(geom='atom', + diam=2.05, + well_depth=145.0), + note=u'000000') + +species(name=u'O2', + atoms='O:2', + thermo=(NASA([300.00, 1000.00], + [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, + -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, + 3.65767573E+00]), + NASA([1000.00, 5000.00], + [ 3.28253784E+00, 1.48308754E-03, -7.57966669E-07, + 2.09470555E-10, -2.16717794E-14, -1.08845772E+03, + 5.45323129E+00])), + transport=gas_transport(geom='linear', + diam=3.458, + well_depth=107.4, + polar=1.6, + rot_relax=3.8), + note=u'000000') + +species(name=u'OH', + atoms='H:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.12530561E+00, -3.22544939E-03, 6.52764691E-06, + -5.79853643E-09, 2.06237379E-12, 3.38153812E+03, + -6.90432960E-01]), + NASA([1000.00, 5000.00], + [ 2.86472886E+00, 1.05650448E-03, -2.59082758E-07, + 3.05218674E-11, -1.33195876E-15, 3.71885774E+03, + 5.70164073E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'000000') + +species(name=u'O', + atoms='O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, + -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, + 2.05193346E+00]), + NASA([1000.00, 5000.00], + [ 2.56942078E+00, -8.59741137E-05, 4.19484589E-08, + -1.00177799E-11, 1.22833691E-15, 2.92175791E+04, + 4.78433864E+00])), + transport=gas_transport(geom='atom', + diam=2.75, + well_depth=80.0), + note=u'000000') + +species(name=u'H2', + atoms='H:2', + thermo=(NASA([300.00, 1000.00], + [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, + 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, + 6.83010238E-01]), + NASA([1000.00, 5000.00], + [ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07, + -1.79566394E-10, 2.00255376E-14, -9.50158922E+02, + -3.20502331E+00])), + transport=gas_transport(geom='linear', + diam=2.92, + well_depth=38.0, + polar=0.79, + rot_relax=280.0), + note=u'000000') + +species(name=u'H2O', + atoms='H:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.19864056E+00, -2.03643410E-03, 6.52040211E-06, + -5.48797062E-09, 1.77197817E-12, -3.02937267E+04, + -8.49032208E-01]), + NASA([1000.00, 5000.00], + [ 3.03399249E+00, 2.17691804E-03, -1.64072518E-07, + -9.70419870E-11, 1.68200992E-14, -3.00042971E+04, + 4.96677010E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.605, + well_depth=572.4, + dipole=1.844, + rot_relax=4.0), + note=u'000000') + +species(name=u'HO2', + atoms='H:1 O:2', + thermo=(NASA([300.00, 1000.00], + [ 4.30179801E+00, -4.74912051E-03, 2.11582891E-05, + -2.42763894E-08, 9.29225124E-12, 2.94808040E+02, + 3.71666245E+00]), + NASA([1000.00, 5000.00], + [ 4.01721090E+00, 2.23982013E-03, -6.33658150E-07, + 1.14246370E-10, -1.07908535E-14, 1.11856713E+02, + 3.78510215E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=1.0), + note=u'000000') + +species(name=u'H2O2', + atoms='H:2 O:2', + thermo=(NASA([300.00, 1000.00], + [ 4.27611269E+00, -5.42822417E-04, 1.67335701E-05, + -2.15770813E-08, 8.62454363E-12, -1.77025821E+04, + 3.43505074E+00]), + NASA([1000.00, 5000.00], + [ 4.16500285E+00, 4.90831694E-03, -1.90139225E-06, + 3.71185986E-10, -2.87908305E-14, -1.78617877E+04, + 2.91615662E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=3.8), + note=u'000000') + +species(name=u'CO', + atoms='C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.57953347E+00, -6.10353680E-04, 1.01681433E-06, + 9.07005884E-10, -9.04424499E-13, -1.43440860E+04, + 3.50840928E+00]), + NASA([1000.00, 5000.00], + [ 2.71518561E+00, 2.06252743E-03, -9.98825771E-07, + 2.30053008E-10, -2.03647716E-14, -1.41518724E+04, + 7.81868772E+00])), + transport=gas_transport(geom='linear', + diam=3.65, + well_depth=98.1, + polar=1.95, + rot_relax=1.8), + note=u'000000') + +species(name=u'CO2', + atoms='C:1 O:2', + thermo=(NASA([300.00, 1000.00], + [ 2.35677352E+00, 8.98459677E-03, -7.12356269E-06, + 2.45919022E-09, -1.43699548E-13, -4.83719697E+04, + 9.90105222E+00]), + NASA([1000.00, 5000.00], + [ 3.85746029E+00, 4.41437026E-03, -2.21481404E-06, + 5.23490188E-10, -4.72084164E-14, -4.87591660E+04, + 2.27163806E+00])), + transport=gas_transport(geom='linear', + diam=3.763, + well_depth=244.0, + polar=2.65, + rot_relax=2.1), + note=u'000000') + +species(name=u'HCO', + atoms='C:1 H:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.22118584E+00, -3.24392532E-03, 1.37799446E-05, + -1.33144093E-08, 4.33768865E-12, 3.83956496E+03, + 3.39437243E+00]), + NASA([1000.00, 5000.00], + [ 2.77217438E+00, 4.95695526E-03, -2.48445613E-06, + 5.89161778E-10, -5.33508711E-14, 4.01191815E+03, + 9.79834492E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0), + note=u'000000') + +species(name=u'CH3', + atoms='C:1 H:3', + thermo=(NASA([300.00, 1000.00], + [ 3.67359040E+00, 2.01095175E-03, 5.73021856E-06, + -6.87117425E-09, 2.54385734E-12, 1.64449988E+04, + 1.60456433E+00]), + NASA([1000.00, 5000.00], + [ 2.28571772E+00, 7.23990037E-03, -2.98714348E-06, + 5.95684644E-10, -4.67154394E-14, 1.67755843E+04, + 8.48007179E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note=u'000000') + +species(name=u'CH4', + atoms='C:1 H:4', + thermo=(NASA([300.00, 1000.00], + [ 5.14987613E+00, -1.36709788E-02, 4.91800599E-05, + -4.84743026E-08, 1.66693956E-11, -1.02466476E+04, + -4.64130376E+00]), + NASA([1000.00, 5000.00], + [ 7.48514950E-02, 1.33909467E-02, -5.73285809E-06, + 1.22292535E-09, -1.01815230E-13, -9.46834459E+03, + 1.84373180E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.746, + well_depth=141.4, + polar=2.6, + rot_relax=13.0), + note=u'000000') + +species(name=u'CH2O', + atoms='C:1 H:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 4.79372315E+00, -9.90833369E-03, 3.73220008E-05, + -3.79285261E-08, 1.31772652E-11, -1.43089567E+04, + 6.02812900E-01]), + NASA([1000.00, 5000.00], + [ 1.76069008E+00, 9.20000082E-03, -4.42258813E-06, + 1.00641212E-09, -8.83855640E-14, -1.39958323E+04, + 1.36563230E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0, + rot_relax=2.0), + note=u'000000') + +species(name=u'T-CH2', + atoms='C:1 H:2', + thermo=(NASA([300.00, 1000.00], + [ 3.76267867E+00, 9.68872143E-04, 2.79489841E-06, + -3.85091153E-09, 1.68741719E-12, 4.60040401E+04, + 1.56253185E+00]), + NASA([1000.00, 5000.00], + [ 2.87410113E+00, 3.65639292E-03, -1.40894597E-06, + 2.60179549E-10, -1.87727567E-14, 4.62636040E+04, + 6.17119324E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note=u'000000') + +species(name=u'S-CH2', + atoms='C:1 H:2', + thermo=(NASA([300.00, 1000.00], + [ 4.19860411E+00, -2.36661419E-03, 8.23296220E-06, + -6.68815981E-09, 1.94314737E-12, 5.04968163E+04, + -7.69118967E-01]), + NASA([1000.00, 5000.00], + [ 2.29203842E+00, 4.65588637E-03, -2.01191947E-06, + 4.17906000E-10, -3.39716365E-14, 5.09259997E+04, + 8.62650169E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note=u'000000') + +species(name=u'C2H4', + atoms='C:2 H:4', + thermo=(NASA([300.00, 1000.00], + [ 3.95920148E+00, -7.57052247E-03, 5.70990292E-05, + -6.91588753E-08, 2.69884373E-11, 5.08977593E+03, + 4.09733096E+00]), + NASA([1000.00, 5000.00], + [ 2.03611116E+00, 1.46454151E-02, -6.71077915E-06, + 1.47222923E-09, -1.25706061E-13, 4.93988614E+03, + 1.03053693E+01])), + transport=gas_transport(geom='nonlinear', + diam=3.496, + well_depth=238.4, + rot_relax=1.5), + note=u'000000') + +species(name=u'CH3O', + atoms='C:1 H:3 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.71180502E+00, -2.80463306E-03, 3.76550971E-05, + -4.73072089E-08, 1.86588420E-11, 1.30772484E+03, + 6.57240864E+00]), + NASA([1000.00, 5000.00], + [ 4.75779238E+00, 7.44142474E-03, -2.69705176E-06, + 4.38090504E-10, -2.63537098E-14, 3.90139164E+02, + -1.96680028E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0), + note=u'000000') + +species(name=u'C2H5', + atoms='C:2 H:5', + thermo=(NASA([300.00, 1000.00], + [ 4.30646568E+00, -4.18658892E-03, 4.97142807E-05, + -5.99126606E-08, 2.30509004E-11, 1.28416265E+04, + 4.70720924E+00]), + NASA([1000.00, 5000.00], + [ 1.95465642E+00, 1.73972722E-02, -7.98206668E-06, + 1.75217689E-09, -1.49641576E-13, 1.28575200E+04, + 1.34624343E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.35, + well_depth=247.5, + rot_relax=1.5), + note=u'000000') + +species(name=u'C2H6', + atoms='C:2 H:6', + thermo=(NASA([300.00, 1000.00], + [ 4.29142492E+00, -5.50154270E-03, 5.99438288E-05, + -7.08466285E-08, 2.68685771E-11, -1.15222055E+04, + 2.66682316E+00]), + NASA([1000.00, 5000.00], + [ 1.07188150E+00, 2.16852677E-02, -1.00256067E-05, + 2.21412001E-09, -1.90002890E-13, -1.14263932E+04, + 1.51156107E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.35, + well_depth=247.5, + rot_relax=1.5), + note=u'000000') + +species(name=u'CH', + atoms='C:1 H:1', + thermo=(NASA([300.00, 1000.00], + [ 3.48981665E+00, 3.23835541E-04, -1.68899065E-06, + 3.16217327E-09, -1.40609067E-12, 7.07972934E+04, + 2.08401108E+00]), + NASA([1000.00, 5000.00], + [ 2.87846473E+00, 9.70913681E-04, 1.44445655E-07, + -1.30687849E-10, 1.76079383E-14, 7.10124364E+04, + 5.48497999E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note=u'000000') + +species(name=u'C2H2', + atoms='C:2 H:2', + thermo=(NASA([300.00, 1000.00], + [ 8.08681094E-01, 2.33615629E-02, -3.55171815E-05, + 2.80152437E-08, -8.50072974E-12, 2.64289807E+04, + 1.39397051E+01]), + NASA([1000.00, 5000.00], + [ 4.14756964E+00, 5.96166664E-03, -2.37294852E-06, + 4.67412171E-10, -3.61235213E-14, 2.59359992E+04, + -1.23028121E+00])), + transport=gas_transport(geom='linear', + diam=3.721, + well_depth=265.3, + rot_relax=2.5), + note=u'000000') + +species(name=u'C2H4OOH', + atoms='C:2 H:5 O:2', + thermo=(NASA([300.00, 1000.00], + [ 8.13237801E-01, 3.90063400E-02, 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transport=gas_transport(geom='nonlinear', + diam=4.41, + well_depth=470.6, + rot_relax=1.5), + note=u'000000') + +species(name=u'CH2CH2OH', + atoms='C:2 H:5 O:1', + thermo=(NASA([300.00, 1000.00], + [ 1.17714711E+00, 2.48115685E-02, -1.50299503E-05, + 4.79006785E-09, -6.40994211E-13, -4.95369043E+03, + 2.20081586E+01]), + NASA([1000.00, 5000.00], + [ 7.52244726E+00, 1.10492715E-02, -3.72576465E-06, + 5.72827397E-10, -3.30061759E-14, -7.29337464E+03, + -1.24960750E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.53, + well_depth=362.6, + rot_relax=1.5), + note=u'000000') + +species(name=u'CH3CHOH', + atoms='C:2 H:5 O:1', + thermo=(NASA([300.00, 1000.00], + [ 1.83974631E+00, 1.87789371E-02, -4.60544253E-06, + -2.13116990E-09, 9.43772653E-13, -6.29595195E+03, + 2.01446141E+01]), + NASA([1000.00, 5000.00], + [ 7.26570301E+00, 1.09588926E-02, -3.63662803E-06, + 5.53659830E-10, -3.17012322E-14, -8.64371441E+03, + -1.06822851E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.53, + well_depth=362.6, + rot_relax=1.5), + note=u'000000') + +species(name=u'CH3CH2O', + atoms='C:2 H:5 O:1', + thermo=(NASA([300.00, 1000.00], + [-2.71296378E-01, 2.98839812E-02, -1.97090548E-05, + 6.37339893E-09, -7.77965054E-13, -3.16397196E+03, + 2.47706003E+01]), + NASA([1000.00, 5000.00], + [ 8.31182392E+00, 1.03426319E-02, -3.39186089E-06, + 5.12212617E-10, -2.91601713E-14, -6.13097954E+03, + -2.13985581E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.41, + well_depth=470.6, + rot_relax=1.5), + note=u'000000') + +species(name=u'C3H4', + atoms='C:3 H:4', + thermo=(NASA([300.00, 1000.00], + [ 2.61304450E+00, 1.21225750E-02, 1.85398800E-05, + -3.45251490E-08, 1.53350790E-11, 2.15415670E+04, + 1.02261390E+01]), + NASA([1000.00, 5000.00], + [ 6.31687220E+00, 1.11337280E-02, -3.96293780E-06, + 6.35642380E-10, -3.78755400E-14, 2.01174950E+04, + -1.09957660E+01])), + transport=gas_transport(geom='linear', + diam=4.29, + well_depth=324.8, + rot_relax=1.0), + note=u'000000') + +species(name=u'C3H3', + atoms='C:3 H:3', + thermo=(NASA([300.00, 1000.00], + [ 1.35110927E+00, 3.27411223E-02, -4.73827135E-05, + 3.76309808E-08, -1.18540923E-11, 4.01057783E+04, + 1.52058924E+01]), + NASA([1000.00, 5000.00], + [ 7.14221880E+00, 7.61902005E-03, -2.67459950E-06, + 4.24914801E-10, -2.51475415E-14, 3.89087427E+04, + -1.25848436E+01])), + transport=gas_transport(geom='linear', + diam=4.29, + well_depth=324.8, + rot_relax=1.0), + note=u'000000') + +species(name=u'C3H5', + atoms='C:3 H:5', + thermo=(NASA([300.00, 1000.00], + [ 1.36318350E+00, 1.98138210E-02, 1.24970600E-05, + -3.33555550E-08, 1.58465710E-11, 1.92456290E+04, + 1.71732140E+01]), + NASA([1000.00, 5000.00], + [ 6.50078770E+00, 1.43247310E-02, -5.67816320E-06, + 1.10808010E-09, -9.03638870E-14, 1.74824490E+04, + -1.12430500E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.22, + well_depth=316.0, + rot_relax=1.0), + note=u'000000') + +species(name=u'C3H6', + atoms='C:3 H:6', + thermo=(NASA([300.00, 1000.00], + [ 1.49330700E+00, 2.09251800E-02, 4.48679400E-06, + -1.66891200E-08, 7.15814600E-12, 1.07482600E+03, + 1.61453400E+01]), + NASA([1000.00, 5000.00], + [ 6.73225700E+00, 1.49083400E-02, -4.94989900E-06, + 7.21202200E-10, -3.76620400E-14, -9.23570300E+02, + -1.33133500E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.14, + well_depth=307.8, + rot_relax=1.0), + note=u'000000') + +species(name=u'C3H8', + atoms='C:3 H:8', + thermo=(NASA([300.00, 1000.00], + [ 9.28510930E-01, 2.64605660E-02, 6.03324460E-06, + -2.19149530E-08, 9.49615440E-12, -1.40579070E+04, + 1.92255380E+01]), + NASA([1000.00, 5000.00], + [ 7.52441520E+00, 1.88982820E-02, -6.29210410E-06, + 9.21614570E-10, -4.86844780E-14, -1.65643940E+04, + -1.78383750E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.81, + well_depth=303.4, + rot_relax=1.0), + note=u'000000') + +species(name=u'I-C3H7', + atoms='C:3 H:7', + thermo=(NASA([300.00, 1000.00], + [ 1.44491990E+00, 2.09991120E-02, 7.70362220E-06, + -1.84762530E-08, 7.12829620E-12, 9.42237240E+03, + 2.01163170E+01]), + NASA([1000.00, 5000.00], + [ 6.51927410E+00, 1.72201040E-02, -5.73642170E-06, + 8.41307320E-10, -4.45659130E-14, 7.32271930E+03, + -9.08302150E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.81, + well_depth=303.4, + rot_relax=1.0), + note=u'000000') + +species(name=u'N-C3H7', + atoms='C:3 H:7', + thermo=(NASA([300.00, 1000.00], + [ 1.04911730E+00, 2.60089730E-02, 2.35425160E-06, + -1.95951320E-08, 9.37202070E-12, 1.03123460E+04, + 2.11360340E+01]), + NASA([1000.00, 5000.00], + [ 7.70974790E+00, 1.60314850E-02, -5.27202380E-06, + 7.58883520E-10, -3.88627190E-14, 7.97622360E+03, + -1.55152970E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.81, + well_depth=303.4, + rot_relax=1.0), + note=u'000000') + +species(name=u'C3H6OOH', + atoms='C:3 H:7 O:2', + thermo=(NASA([300.00, 1000.00], + [ 1.91005011E+00, 4.11666833E-02, -2.51630217E-05, + 7.11856873E-09, -6.98838732E-13, -1.79305093E+03, + 2.34514457E+01]), + NASA([1000.00, 5000.00], + [ 1.46139980E+01, 1.43723015E-02, -4.88635144E-06, + 7.56519620E-10, -4.38364992E-14, -6.46101457E+03, + -4.57478245E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.82, + well_depth=487.9, + rot_relax=1.0), + note=u'000000') + +species(name=u'OC3H5OOH', + atoms='C:3 H:6 O:3', + thermo=(NASA([300.00, 1000.00], + [ 7.68933034E-01, 5.46905880E-02, -4.65072405E-05, + 2.03159585E-08, -3.58398999E-12, -3.63238861E+04, + 2.68291637E+01]), + NASA([1000.00, 5000.00], + [ 1.70285271E+01, 1.30716784E-02, -4.59310856E-06, + 7.26135156E-10, -4.26658337E-14, -4.16334217E+04, + -5.92513577E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.82, + well_depth=487.9, + rot_relax=1.0), + note=u'000000') + +species(name=u'C4H10', + atoms='C:4 H:10', + thermo=(NASA([300.00, 1392.00], + [-4.55756824E-01, 4.80323389E-02, -2.65497552E-05, + 6.92544700E-09, -6.38317504E-13, -1.68960904E+04, + 2.64870966E+01]), + NASA([1392.00, 5000.00], + [ 1.24940183E+01, 2.17726258E-02, -7.44272215E-06, + 1.15487023E-09, -6.69712949E-14, -2.18403437E+04, + -4.45558921E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.24, + well_depth=352.0, + rot_relax=1.0), + note=u'8/4/4THERM') + +species(name=u'PC4H9', + atoms='C:4 H:9', + thermo=(NASA([300.00, 1391.00], + [ 3.20730933E-01, 4.34654454E-02, -2.40584970E-05, + 6.28245308E-09, -5.80113166E-13, 7.71490893E+03, + 2.57301085E+01]), + NASA([1391.00, 5000.00], + [ 1.20779744E+01, 1.96264778E-02, -6.71302199E-06, + 1.04206424E-09, -6.04469282E-14, 3.22550473E+03, + -3.87719384E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.24, + well_depth=352.0, + rot_relax=1.0), + note=u'8/4/4THERM') + +species(name=u'SC4H9', + atoms='C:4 H:9', + thermo=(NASA([300.00, 1381.00], + [ 8.49159986E-01, 3.82085320E-02, -1.49626797E-05, + 2.04499211E-10, 8.24254437E-13, 6.38832956E+03, + 2.44466606E+01]), + NASA([1381.00, 5000.00], + [ 1.16934304E+01, 1.96402287E-02, -6.65306517E-06, + 1.02631895E-09, -5.92826294E-14, 1.96382429E+03, + -3.61626672E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.24, + well_depth=352.0, + rot_relax=1.0), + note=u'8/4/4THERM') + +species(name=u'C4H8', + atoms='C:4 H:8', + thermo=(NASA([300.00, 1000.00], + [ 1.18113800E+00, 3.08533800E-02, 5.08652400E-06, + -2.46548800E-08, 1.11101920E-11, -1.79040000E+03, + 2.10624700E+01]), + NASA([1000.00, 5000.00], + [ 2.05358400E+00, 3.43505000E-02, -1.58831960E-05, + 3.30896600E-09, -2.53610400E-13, -2.13972300E+03, + 1.55432010E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.65, + well_depth=355.0, + rot_relax=1.0)) + +species(name=u'SC4H9O2', + atoms='C:4 H:9 O:2', + thermo=(NASA([300.00, 1389.00], + [ 1.32689044E+00, 5.62785583E-02, -4.01717786E-05, + 1.57120967E-08, -2.62948443E-12, -1.31557057E+04, + 2.34069659E+01]), + NASA([1389.00, 5000.00], + [ 1.64031135E+01, 2.09361006E-02, -7.23393011E-06, + 1.13058996E-09, -6.58938667E-14, -1.85074517E+04, + -5.77331636E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.2, + well_depth=496.0, + rot_relax=1.0), + note=u'7/19/0THERM') + +species(name=u'C4H8OOH1-3', + atoms='C:4 H:9 O:2', + thermo=(NASA([300.00, 1377.00], + [ 1.94106276E+00, 5.18789351E-02, -3.10411683E-05, + 8.63568881E-09, -8.42841994E-13, -4.34315962E+03, + 2.40230471E+01]), + NASA([1377.00, 5000.00], + [ 1.76442170E+01, 1.91706536E-02, -6.57168641E-06, + 1.02246571E-09, -5.94304735E-14, -1.01859280E+04, + -6.17115813E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.2, + well_depth=496.0, + rot_relax=1.0), + note=u'7/19/0THERM') + +species(name=u'NC4KET13', + atoms='C:4 H:8 O:3', + thermo=(NASA([300.00, 1386.00], + [ 2.74883461E+00, 5.86936745E-02, -4.49605895E-05, + 1.83200130E-08, -3.11765369E-12, -4.01065878E+04, + 1.88072090E+01]), + NASA([1386.00, 5000.00], + [ 1.96430808E+01, 1.80940566E-02, -6.33063232E-06, + 9.97860399E-10, -5.85076458E-14, -4.59588851E+04, + -7.16905094E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.778, + well_depth=476.0, + dipole=2.6, + rot_relax=1.0), + note=u'7/19/0THERM') + +species(name=u'CHCHO', + atoms='C:2 H:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 2.06863692E+00, 1.87233234E-02, -1.21318942E-05, + -3.33726595E-10, 2.32881768E-12, 2.97393543E+04, + 1.47865706E+01]), + NASA([1000.00, 3000.00], + [ 5.96287949E+00, 7.99898746E-03, -4.30605647E-06, + 1.11076174E-09, -1.11415021E-13, 2.87255915E+04, + -5.17392496E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0)) + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +reaction('H + O2 <=> OH + O', [3.520000e+16, -0.7, 17069.79]) + +# Reaction 2 +reaction('H2 + O <=> OH + H', [5.060000e+04, 2.67, 6290.63]) + +# Reaction 3 +reaction('H2 + OH <=> H2O + H', [1.170000e+09, 1.3, 3635.28]) + +# Reaction 4 +reaction('H2O + O <=> 2 OH', [7.000000e+05, 2.33, 14548.28]) + +# Reaction 5 +three_body_reaction('2 H + M <=> H2 + M', [1.300000e+18, -1.0, 0.0], + efficiencies='AR:0.5 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0 HE:0.5') + +# Reaction 6 +three_body_reaction('H + OH + M <=> H2O + M', [4.000000e+22, -2.0, 0.0], + efficiencies='AR:0.38 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0 HE:0.38') + +# Reaction 7 +three_body_reaction('2 O + M <=> O2 + M', [6.170000e+15, -0.5, 0.0], + efficiencies='AR:0.2 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0 HE:0.2') + +# Reaction 8 +three_body_reaction('H + O + M <=> OH + M', [4.710000e+18, -1.0, 0.0], + efficiencies='AR:0.75 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0 HE:0.75') + +# Reaction 9 +falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', + kf=[4.650000e+12, 0.44, 0.0], + kf0=[5.750000e+19, -1.4, 0.0], + efficiencies='AR:0.7 C2H6:1.5 CO:1.2 CO2:2.4 H2:2.5 H2O:16.0 HE:0.7', + falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) + +# Reaction 10 +reaction('HO2 + H <=> 2 OH', [7.080000e+13, 0.0, 294.93]) + +# Reaction 11 +reaction('HO2 + H <=> H2 + O2', [1.660000e+13, 0.0, 822.9]) + +# Reaction 12 +reaction('HO2 + H <=> H2O + O', [3.100000e+13, 0.0, 1720.84]) + +# Reaction 13 +reaction('HO2 + O <=> OH + O2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 14 +reaction('HO2 + OH <=> H2O + O2', [7.000000e+12, 0.0, -1094.65], + options='duplicate') + +# Reaction 15 +reaction('HO2 + OH <=> H2O + O2', [4.500000e+14, 0.0, 10929.73], + options='duplicate') + +# Reaction 16 +falloff_reaction('2 OH (+ M) <=> H2O2 (+ M)', + kf=[9.550000e+13, -0.27, 0.0], + kf0=[2.760000e+25, -3.2, 0.0], + efficiencies='AR:0.7 CO:1.5 CO2:2.0 H2:2.5 H2O:6.0 H2O2:6.0 HE:0.4', + falloff=Troe(A=0.57, T3=1e+30, T1=1e-30)) + +# Reaction 17 +reaction('2 HO2 <=> H2O2 + O2', [1.030000e+14, 0.0, 11042.07], + options='duplicate') + +# Reaction 18 +reaction('2 HO2 <=> H2O2 + O2', [1.940000e+11, 0.0, -1408.94], + options='duplicate') + +# Reaction 19 +reaction('H2O2 + H <=> HO2 + H2', [2.300000e+13, 0.0, 7950.05]) + +# Reaction 20 +reaction('H2O2 + H <=> H2O + OH', [1.000000e+13, 0.0, 3585.09]) + +# Reaction 21 +reaction('H2O2 + OH <=> H2O + HO2', [1.740000e+12, 0.0, 1434.03], + options='duplicate') + +# Reaction 22 +reaction('H2O2 + OH <=> H2O + HO2', [7.590000e+13, 0.0, 7272.94], + options='duplicate') + +# Reaction 23 +reaction('H2O2 + O <=> HO2 + OH', [9.630000e+06, 2.0, 3991.4]) + +# Reaction 24 +falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', + kf=[1.800000e+11, 0.0, 2384.08], + kf0=[1.550000e+24, -2.79, 4190.97], + efficiencies='AR:0.7 CO:2.0 CO2:4.0 H2:2.5 H2O:12.0 HE:0.7', + falloff=Troe(A=1.0, T3=1.0, T1=10000000.0, T2=10000000.0)) + +# Reaction 25 +reaction('CO + OH <=> CO2 + H', [4.400000e+06, 1.5, -740.92]) + +# Reaction 26 +reaction('CO + HO2 <=> CO2 + OH', [2.000000e+13, 0.0, 22944.55]) + +# Reaction 27 +reaction('CO + O2 <=> CO2 + O', [1.000000e+12, 0.0, 47700.05]) + +# Reaction 28 +three_body_reaction('HCO + M <=> CO + H + M', [1.860000e+17, -1.0, 17000.48], + efficiencies='CO:2.5 CO2:2.5 H2:1.9 H2O:12.0') + +# Reaction 29 +reaction('HCO + H <=> CO + H2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 30 +reaction('HCO + O <=> CO + OH', [3.000000e+13, 0.0, 0.0]) + +# Reaction 31 +reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0]) + +# Reaction 32 +reaction('HCO + OH <=> CO + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 33 +reaction('HCO + O2 <=> CO + HO2', [7.580000e+12, 0.0, 409.89]) + +# Reaction 34 +reaction('HCO + CH3 <=> CO + CH4', [5.000000e+13, 0.0, 0.0]) + +# Reaction 35 +falloff_reaction('H + HCO (+ M) <=> CH2O (+ M)', + kf=[1.090000e+12, 0.48, -260.04], + kf0=[1.350000e+24, -2.57, 424.95], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) + +# Reaction 36 +reaction('CH2O + H <=> HCO + H2', [5.740000e+07, 1.9, 2748.57]) + +# Reaction 37 +reaction('CH2O + O <=> HCO + OH', [3.500000e+13, 0.0, 3513.38]) + +# Reaction 38 +reaction('CH2O + OH <=> HCO + H2O', [3.900000e+10, 0.89, 406.31]) + +# Reaction 39 +reaction('CH2O + O2 <=> HCO + HO2', [6.000000e+13, 0.0, 40674.0]) + +# Reaction 40 +reaction('CH2O + HO2 <=> HCO + H2O2', [4.110000e+04, 2.5, 10210.33]) + +# Reaction 41 +reaction('CH4 + H <=> H2 + CH3', [1.300000e+04, 3.0, 8037.76]) + +# Reaction 42 +reaction('CH4 + OH <=> H2O + CH3', [1.600000e+07, 1.83, 2782.03]) + +# Reaction 43 +reaction('CH4 + O <=> CH3 + OH', [1.900000e+09, 1.44, 8675.91]) + +# Reaction 44 +reaction('CH4 + O2 <=> CH3 + HO2', [3.980000e+13, 0.0, 56890.54]) + +# Reaction 45 +reaction('CH4 + HO2 <=> CH3 + H2O2', [9.030000e+12, 0.0, 24641.49]) + +# Reaction 46 +reaction('CH3 + H <=> T-CH2 + H2', [1.800000e+14, 0.0, 15105.16]) + +# Reaction 47 +reaction('CH3 + H <=> S-CH2 + H2', [1.550000e+14, 0.0, 13479.92]) + +# Reaction 48 +reaction('CH3 + OH <=> S-CH2 + H2O', [4.000000e+13, 0.0, 2502.39]) + +# Reaction 49 +reaction('CH3 + O <=> CH2O + H', [8.430000e+13, 0.0, 0.0]) + +# Reaction 50 +reaction('CH3 + T-CH2 <=> C2H4 + H', [4.220000e+13, 0.0, 0.0]) + +# Reaction 51 +reaction('CH3 + HO2 <=> CH3O + OH', [5.000000e+12, 0.0, 0.0]) + +# Reaction 52 +reaction('CH3 + O2 <=> CH2O + OH', [3.300000e+11, 0.0, 8941.2]) + +# Reaction 53 +reaction('CH3 + O2 <=> CH3O + O', [1.100000e+13, 0.0, 27820.03]) + +# Reaction 54 +reaction('2 CH3 <=> C2H4 + H2', [1.000000e+14, 0.0, 32002.87]) + +# Reaction 55 +reaction('2 CH3 <=> C2H5 + H', [3.160000e+13, 0.0, 14698.85]) + +# Reaction 56 +falloff_reaction('H + CH3 (+ M) <=> CH4 (+ M)', + kf=[1.351000e+14, 0.091, 87.721], + kf0=[1.590000e+33, -4.761, 2432.29], + efficiencies='AR:0.7 CH4:4.0 CO:1.5 CO2:2.0 H2:2.0 H2O:16.0', + falloff=Troe(A=0.834, T3=36.8, T1=778.0, T2=2464.3)) + +# Reaction 57 +falloff_reaction('2 CH3 (+ M) <=> C2H6 (+ M)', + kf=[1.810000e+13, 0.0, 0.0], + kf0=[1.270000e+41, -7.0, 2762.91], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.62, T3=73.0, T1=1200.0)) + +# Reaction 58 +reaction('S-CH2 + OH <=> CH2O + H', [3.000000e+13, 0.0, 0.0]) + +# Reaction 59 +reaction('S-CH2 + O2 <=> CO + OH + H', [3.130000e+13, 0.0, 0.0]) + +# Reaction 60 +reaction('S-CH2 + CO2 <=> CO + CH2O', [3.000000e+12, 0.0, 0.0]) + +# Reaction 61 +three_body_reaction('S-CH2 + M <=> T-CH2 + M', [6.000000e+12, 0.0, 0.0], + efficiencies='CO:1.8 CO2:3.6 H2:2.4 H2O:15.4') + +# Reaction 62 +reaction('T-CH2 + H <=> CH + H2', [6.020000e+12, 0.0, -1787.76]) + +# Reaction 63 +reaction('T-CH2 + OH <=> CH2O + H', [2.500000e+13, 0.0, 0.0]) + +# Reaction 64 +reaction('T-CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 2999.52]) + +# Reaction 65 +reaction('T-CH2 + O <=> CO + 2 H', [8.000000e+13, 0.0, 0.0]) + +# Reaction 66 +reaction('T-CH2 + O <=> CO + H2', [4.000000e+13, 0.0, 0.0]) + +# Reaction 67 +reaction('T-CH2 + O2 <=> CO2 + H2', [2.630000e+12, 0.0, 1491.4]) + +# Reaction 68 +reaction('T-CH2 + O2 <=> CO + OH + H', [6.580000e+12, 0.0, 1491.4]) + +# Reaction 69 +reaction('2 T-CH2 <=> C2H2 + 2 H', [1.000000e+14, 0.0, 0.0]) + +# Reaction 70 +reaction('C2H2 + HO2 <=> CHCHO + OH', [1.600000e+08, 1.36, 15420.0]) + +# Reaction 71 +reaction('CHCHO + O2 <=> CH2O + CO + O', [1.300000e+06, 2.4202, 1604.0]) + +# Reaction 72 +reaction('CH + O <=> CO + H', [4.000000e+13, 0.0, 0.0]) + +# Reaction 73 +reaction('CH + O2 <=> HCO + O', [1.770000e+11, 0.76, -478.01]) + +# Reaction 74 +reaction('CH + H2O <=> CH2O + H', [1.170000e+15, -0.75, 0.0]) + +# Reaction 75 +reaction('CH + CO2 <=> HCO + CO', [4.800000e+01, 3.22, -3226.58]) + +# Reaction 76 +reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 77 +reaction('CH3O + H <=> S-CH2 + H2O', [1.600000e+13, 0.0, 0.0]) + +# Reaction 78 +reaction('CH3O + OH <=> CH2O + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 79 +reaction('CH3O + O <=> OH + CH2O', [1.000000e+13, 0.0, 0.0]) + +# Reaction 80 +reaction('CH3O + O2 <=> CH2O + HO2', [4.280000e-13, 7.6, -3537.28]) + +# Reaction 81 +three_body_reaction('CH3O + M <=> CH2O + H + M', [7.780000e+13, 0.0, 13513.38], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') + +# Reaction 82 +reaction('C2H6 + H <=> C2H5 + H2', [5.400000e+02, 3.5, 5210.33]) + +# Reaction 83 +reaction('C2H6 + O <=> C2H5 + OH', [1.400000e+00, 4.3, 2772.47]) + +# Reaction 84 +reaction('C2H6 + OH <=> C2H5 + H2O', [2.200000e+07, 1.9, 1123.33]) + +# Reaction 85 +reaction('C2H6 + CH3 <=> C2H5 + CH4', [5.500000e-01, 4.0, 8293.5]) + +# Reaction 86 +falloff_reaction('C2H6 (+ M) <=> C2H5 + H (+ M)', + kf=[8.850000e+20, -1.23, 102222.75], + kf0=[4.900000e+42, -6.43, 107169.93], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.84, T3=125.0, T1=2219.0, T2=6882.0)) + +# Reaction 87 +reaction('C2H6 + HO2 <=> C2H5 + H2O2', [1.320000e+13, 0.0, 20469.89]) + +# Reaction 88 +reaction('C2H5 + H <=> C2H4 + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 89 +reaction('C2H5 + O <=> C2H4 + OH', [3.060000e+13, 0.0, 0.0]) + +# Reaction 90 +reaction('C2H5 + O <=> CH3 + CH2O', [4.240000e+13, 0.0, 0.0]) + +# Reaction 91 +reaction('C2H5 + O2 <=> C2H4 + HO2', [7.500000e+14, -1.0, 4799.95]) + +# Reaction 92 +reaction('C2H5 + O2 <=> C2H4OOH', [2.000000e+12, 0.0, 0.0]) + +# Reaction 93 +reaction('C2H4OOH <=> C2H4 + HO2', [4.000000e+34, -7.2, 23000.0]) + +# Reaction 94 +reaction('C2H4OOH + O2 <=> OC2H3OOH + OH', [7.500000e+05, 1.3, -5799.95]) + +# Reaction 95 +reaction('OC2H3OOH <=> CH2O + HCO + OH', [1.000000e+15, 0.0, 43000.0]) + +# Reaction 96 +falloff_reaction('C2H5 (+ M) <=> C2H4 + H (+ M)', + kf=[1.110000e+10, 1.037, 36768.64], + kf0=[3.990000e+33, -4.99, 40000.0], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.168, T3=1200.0, T1=1e-30)) + +# Reaction 97 +reaction('C2H4 + H <=> C2H3 + H2', [4.490000e+07, 2.12, 13360.42]) + +# Reaction 98 +reaction('C2H4 + OH <=> C2H3 + H2O', [5.530000e+05, 2.31, 2963.67]) + +# Reaction 99 +reaction('C2H4 + O <=> CH3 + HCO', [2.250000e+06, 2.08, 0.0]) + +# Reaction 100 +reaction('C2H4 + O <=> CH2CHO + H', [1.210000e+06, 2.08, 0.0]) + +# Reaction 101 +reaction('2 C2H4 <=> C2H3 + C2H5', [5.010000e+14, 0.0, 64700.05]) + +# Reaction 102 +reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 57623.09]) + +# Reaction 103 +reaction('C2H4 + HO2 <=> C2H4O + OH', [2.230000e+12, 0.0, 17189.29]) + +# Reaction 104 +reaction('C2H4O + HO2 <=> CH3 + CO + H2O2', [4.000000e+12, 0.0, 17007.65]) + +# Reaction 105 +three_body_reaction('C2H4 + M <=> C2H3 + H + M', [2.600000e+17, 0.0, 96568.12], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') + +# Reaction 106 +three_body_reaction('C2H4 + M <=> C2H2 + H2 + M', [3.500000e+16, 0.0, 71532.03], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') + +# Reaction 107 +reaction('C2H3 + H <=> C2H2 + H2', [4.000000e+13, 0.0, 0.0]) + +# Reaction 108 +falloff_reaction('C2H3 (+ M) <=> C2H2 + H (+ M)', + kf=[6.380000e+09, 1.0, 37626.67], + kf0=[1.510000e+14, 0.1, 32685.95], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.3, T3=1e+30, T1=1e-30)) + +# Reaction 109 +reaction('C2H3 + O2 <=> CH2O + HCO', [1.700000e+29, -5.312, 6503.11]) + +# Reaction 110 +reaction('C2H3 + O2 <=> CH2CHO + O', [7.000000e+14, -0.611, 5262.43]) + +# Reaction 111 +reaction('C2H3 + O2 <=> C2H2 + HO2', [5.190000e+15, -1.26, 3312.62]) + +# Reaction 112 +reaction('C2H2 + O <=> HCCO + H', [4.000000e+14, 0.0, 10659.66]) + +# Reaction 113 +reaction('C2H2 + O <=> T-CH2 + CO', [1.600000e+14, 0.0, 9894.84]) + +# Reaction 114 +reaction('C2H2 + O2 <=> CH2O + CO', [4.600000e+15, -0.54, 44933.08]) + +# Reaction 115 +reaction('C2H2 + OH <=> CH2CO + H', [1.900000e+07, 1.7, 999.04]) + +# Reaction 116 +reaction('C2H2 + OH <=> C2H + H2O', [3.370000e+07, 2.0, 14000.96]) + +# Reaction 117 +reaction('CH2CO + H <=> CH3 + CO', [1.500000e+09, 1.43, 2688.81]) + +# Reaction 118 +reaction('CH2CO + O <=> T-CH2 + CO2', [2.000000e+13, 0.0, 2294.46]) + +# Reaction 119 +reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 2000.48]) + +# Reaction 120 +reaction('CH2CO + CH3 <=> C2H5 + CO', [9.000000e+10, 0.0, 0.0]) + +# Reaction 121 +reaction('HCCO + H <=> S-CH2 + CO', [1.500000e+14, 0.0, 0.0]) + +# Reaction 122 +reaction('HCCO + OH <=> HCO + CO + H', [2.000000e+12, 0.0, 0.0]) + +# Reaction 123 +reaction('HCCO + O <=> 2 CO + H', [9.640000e+13, 0.0, 0.0]) + +# Reaction 124 +reaction('HCCO + O2 <=> 2 CO + OH', [2.880000e+07, 1.7, 1001.43]) + +# Reaction 125 +reaction('HCCO + O2 <=> CO2 + CO + H', [1.400000e+07, 1.7, 1001.43]) + +# Reaction 126 +reaction('C2H + OH <=> HCCO + H', [2.000000e+13, 0.0, 0.0]) + +# Reaction 127 +reaction('C2H + O <=> CO + CH', [1.020000e+13, 0.0, 0.0]) + +# Reaction 128 +reaction('C2H + O2 <=> HCCO + O', [6.020000e+11, 0.0, 0.0]) + +# Reaction 129 +reaction('C2H + O2 <=> CH + CO2', [4.500000e+15, 0.0, 25095.6]) + +# Reaction 130 +reaction('C2H + O2 <=> HCO + CO', [2.410000e+12, 0.0, 0.0]) + +# Reaction 131 +reaction('CH2OH + H <=> CH2O + H2', [3.000000e+13, 0.0, 0.0]) + +# Reaction 132 +reaction('CH2OH + H <=> CH3 + OH', [2.500000e+17, -0.93, 5126.91]) + +# Reaction 133 +reaction('CH2OH + OH <=> CH2O + H2O', [2.400000e+13, 0.0, 0.0]) + +# Reaction 134 +reaction('CH2OH + O2 <=> CH2O + HO2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 135 +three_body_reaction('CH2OH + M <=> CH2O + H + M', [5.000000e+13, 0.0, 25119.5], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') + +# Reaction 136 +three_body_reaction('CH3O + M <=> CH2OH + M', [1.000000e+14, 0.0, 19120.46], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') + +# Reaction 137 +reaction('CH2CO + OH <=> CH2OH + CO', [1.020000e+13, 0.0, 0.0]) + +# Reaction 138 +reaction('CH3OH + OH <=> CH2OH + H2O', [1.440000e+06, 2.0, -838.91]) + +# Reaction 139 +reaction('CH3OH + OH <=> CH3O + H2O', [4.400000e+06, 2.0, 1505.74]) + +# Reaction 140 +reaction('CH3OH + H <=> CH2OH + H2', [1.354000e+03, 3.2, 3490.68]) + +# Reaction 141 +reaction('CH3OH + H <=> CH3O + H2', [6.830000e+01, 3.4, 7239.96]) + +# Reaction 142 +reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3080.78]) + +# Reaction 143 +reaction('CH3OH + HO2 <=> CH2OH + H2O2', [8.000000e+13, 0.0, 19383.37]) + +# Reaction 144 +reaction('CH3OH + O2 <=> CH2OH + HO2', [2.000000e+13, 0.0, 44933.08]) + +# Reaction 145 +falloff_reaction('CH3OH (+ M) <=> CH3 + OH (+ M)', + kf=[1.900000e+16, 0.0, 91729.92], + kf0=[2.950000e+44, -7.35, 95460.09], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.414, T3=280.0, T1=5500.0)) + +# Reaction 146 +reaction('CH2CHO <=> CH2CO + H', [1.047000e+37, -7.189, 44340.34]) + +# Reaction 147 +reaction('CH2CHO + H <=> CH3 + HCO', [5.000000e+13, 0.0, 0.0]) + +# Reaction 148 +reaction('CH2CHO + H <=> CH2CO + H2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 149 +reaction('CH2CHO + O <=> CH2O + HCO', [1.000000e+14, 0.0, 0.0]) + +# Reaction 150 +reaction('CH2CHO + OH <=> CH2CO + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 151 +reaction('CH2CHO + O2 <=> CH2O + CO + OH', [3.000000e+10, 0.0, 0.0]) + +# Reaction 152 +reaction('CH2CHO + CH3 <=> C2H5 + CO + H', [4.900000e+14, -0.5, 0.0]) + +# Reaction 153 +reaction('CH2CHO + HO2 <=> CH2O + HCO + OH', [7.000000e+12, 0.0, 0.0]) + +# Reaction 154 +reaction('CH2CHO + HO2 <=> CH3CHO + O2', [3.000000e+12, 0.0, 0.0]) + +# Reaction 155 +reaction('CH2CHO <=> CH3 + CO', [1.170000e+43, -9.8, 43799.95]) + +# Reaction 156 +reaction('CH3CHO <=> CH3 + HCO', [7.000000e+15, 0.0, 81700.05]) + +# Reaction 157 +falloff_reaction('CH3CO (+ M) <=> CH3 + CO (+ M)', + kf=[3.000000e+12, 0.0, 16700.05], + kf0=[1.200000e+15, 0.0, 12500.0], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=1.0, T3=1.0, T1=10000000.0, T2=10000000.0)) + +# Reaction 158 +reaction('CH3CHO + OH <=> CH3CO + H2O', [3.370000e+12, 0.0, -619.98]) + +# Reaction 159 +reaction('CH3CHO + OH <=> CH2CHO + H2O', [3.370000e+11, 0.0, -619.98]) + +# Reaction 160 +reaction('CH3CHO + O <=> CH3CO + OH', [1.770000e+18, -1.9, 2979.92]) + +# Reaction 161 +reaction('CH3CHO + O <=> CH2CHO + OH', [3.720000e+13, -0.2, 3559.99]) + +# Reaction 162 +reaction('CH3CHO + H <=> CH3CO + H2', [4.660000e+13, -0.3, 2989.96]) + +# Reaction 163 +reaction('CH3CHO + H <=> CH2CHO + H2', [1.850000e+12, 0.4, 5359.94]) + +# Reaction 164 +reaction('CH3CHO + CH3 <=> CH3CO + CH4', [3.900000e-07, 5.8, 2200.05]) + +# Reaction 165 +reaction('CH3CHO + CH3 <=> CH2CHO + CH4', [2.450000e+01, 3.1, 5729.92]) + +# Reaction 166 +reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [3.600000e+19, -2.2, 14000.0]) + +# Reaction 167 +reaction('CH3CHO + HO2 <=> CH2CHO + H2O2', [2.320000e+11, 0.4, 14900.1]) + +# Reaction 168 +reaction('CH3CHO + O2 <=> CH3CO + HO2', [1.000000e+14, 0.0, 42200.05]) + +# Reaction 169 +falloff_reaction('C2H5OH (+ M) <=> CH3 + CH2OH (+ M)', + kf=[5.000000e+15, 0.0, 82000.0], + kf0=[3.000000e+16, 0.0, 58000.0], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) + +# Reaction 170 +falloff_reaction('C2H5OH (+ M) <=> C2H4 + H2O (+ M)', + kf=[8.000000e+13, 0.0, 65000.0], + kf0=[1.000000e+17, 0.0, 54000.0], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.5, T3=1e-30, T1=1e+30)) + +# Reaction 171 +reaction('C2H5OH + OH <=> CH2CH2OH + H2O', [1.810000e+11, 0.4, 717.02]) + +# Reaction 172 +reaction('C2H5OH + OH <=> CH3CHOH + H2O', [3.090000e+10, 0.5, -380.02]) + +# Reaction 173 +reaction('C2H5OH + OH <=> CH3CH2O + H2O', [1.050000e+10, 0.8, 717.02]) + +# Reaction 174 +reaction('C2H5OH + H <=> CH2CH2OH + H2', [1.900000e+07, 1.8, 5099.9]) + +# Reaction 175 +reaction('C2H5OH + H <=> CH3CHOH + H2', [2.580000e+07, 1.6, 2830.07]) + +# Reaction 176 +reaction('C2H5OH + H <=> CH3CH2O + H2', [1.500000e+07, 1.6, 3039.91]) + +# Reaction 177 +reaction('C2H5OH + O <=> CH2CH2OH + OH', [9.410000e+07, 1.7, 5460.09]) + +# Reaction 178 +reaction('C2H5OH + O <=> CH3CHOH + OH', [1.880000e+07, 1.9, 1820.03]) + +# Reaction 179 +reaction('C2H5OH + O <=> CH3CH2O + OH', [1.580000e+07, 2.0, 4450.05]) + +# Reaction 180 +reaction('C2H5OH + CH3 <=> CH2CH2OH + CH4', [2.190000e+02, 3.2, 9619.98]) + +# Reaction 181 +reaction('C2H5OH + CH3 <=> CH3CHOH + CH4', [7.280000e+02, 3.0, 7950.05]) + +# Reaction 182 +reaction('C2H5OH + CH3 <=> CH3CH2O + CH4', [1.450000e+02, 3.0, 7650.1]) + +# Reaction 183 +reaction('C2H5OH + HO2 <=> CH3CHOH + H2O2', [8.200000e+03, 2.5, 10799.95]) + +# Reaction 184 +reaction('C2H5OH + HO2 <=> CH2CH2OH + H2O2', [2.430000e+04, 2.5, 15799.95]) + +# Reaction 185 +reaction('C2H5OH + HO2 <=> CH3CH2O + H2O2', [3.800000e+12, 0.0, 24000.0]) + +# Reaction 186 +reaction('C2H4 + OH <=> CH2CH2OH', [2.410000e+11, 0.0, -2380.02]) + +# Reaction 187 +reaction('C2H5 + HO2 <=> CH3CH2O + OH', [4.000000e+13, 0.0, 0.0]) + +# Reaction 188 +three_body_reaction('CH3CH2O + M <=> CH3CHO + H + M', [5.600000e+34, -5.9, 25299.95], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') + +# Reaction 189 +three_body_reaction('CH3CH2O + M <=> CH3 + CH2O + M', [5.350000e+37, -7.0, 23799.95], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') + +# Reaction 190 +reaction('CH3CH2O + O2 <=> CH3CHO + HO2', [4.000000e+10, 0.0, 1099.9]) + +# Reaction 191 +reaction('CH3CH2O + CO <=> C2H5 + CO2', [4.680000e+02, 3.2, 5380.02]) + +# Reaction 192 +reaction('CH3CH2O + H <=> CH3 + CH2OH', [3.000000e+13, 0.0, 0.0]) + +# Reaction 193 +reaction('CH3CH2O + H <=> C2H4 + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 194 +reaction('CH3CH2O + OH <=> CH3CHO + H2O', [1.000000e+13, 0.0, 0.0]) + +# Reaction 195 +reaction('CH3CHOH + O2 <=> CH3CHO + HO2', [4.820000e+13, 0.0, 5020.08]) + +# Reaction 196 +reaction('CH3CHOH + O <=> CH3CHO + OH', [1.000000e+14, 0.0, 0.0]) + +# Reaction 197 +reaction('CH3CHOH + H <=> C2H4 + H2O', [3.000000e+13, 0.0, 0.0]) + +# Reaction 198 +reaction('CH3CHOH + H <=> CH3 + CH2OH', [3.000000e+13, 0.0, 0.0]) + +# Reaction 199 +reaction('CH3CHOH + HO2 <=> CH3CHO + 2 OH', [4.000000e+13, 0.0, 0.0]) + +# Reaction 200 +reaction('CH3CHOH + OH <=> CH3CHO + H2O', [5.000000e+12, 0.0, 0.0]) + +# Reaction 201 +three_body_reaction('CH3CHOH + M <=> CH3CHO + H + M', [1.000000e+14, 0.0, 25000.0], + efficiencies='AR:0.7 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') + +# Reaction 202 +reaction('C3H4 + O <=> C2H4 + CO', [2.000000e+07, 1.8, 1000.0]) + +# Reaction 203 +reaction('CH3 + C2H2 <=> C3H4 + H', [2.560000e+09, 1.1, 13643.88]) + +# Reaction 204 +reaction('C3H4 + O <=> HCCO + CH3', [7.300000e+12, 0.0, 2250.0]) + +# Reaction 205 +falloff_reaction('C3H3 + H (+ M) <=> C3H4 (+ M)', + kf=[3.000000e+13, 0.0, 0.0], + kf0=[9.000000e+15, 1.0, 0.0], + falloff=Troe(A=0.5, T3=1e+30, T1=1e-30)) + +# Reaction 206 +reaction('C3H3 + HO2 <=> C3H4 + O2', [2.500000e+12, 0.0, 0.0]) + +# Reaction 207 +reaction('C3H4 + OH <=> C3H3 + H2O', [5.300000e+06, 2.0, 2000.0]) + +# Reaction 208 +reaction('C3H3 + O2 <=> CH2CO + HCO', [3.000000e+10, 0.0, 2868.07]) + +# Reaction 209 +falloff_reaction('C3H4 + H (+ M) <=> C3H5 (+ M)', + kf=[4.000000e+13, 0.0, 0.0], + kf0=[3.000000e+24, -2.0, 0.0], + falloff=Troe(A=0.8, T3=1e+30, T1=1e-30)) + +# Reaction 210 +reaction('C3H5 + H <=> C3H4 + H2', [1.800000e+13, 0.0, 0.0]) + +# Reaction 211 +reaction('C3H5 + O2 <=> C3H4 + HO2', [4.990000e+15, -1.4, 22428.06]) + +# Reaction 212 +reaction('C3H5 + CH3 <=> C3H4 + CH4', [3.000000e+12, -0.32, -130.98]) + +# Reaction 213 +falloff_reaction('C2H2 + CH3 (+ M) <=> C3H5 (+ M)', + kf=[6.000000e+08, 0.0, 0.0], + kf0=[2.000000e+09, 1.0, 0.0], + falloff=Troe(A=0.5, T3=1e+30, T1=1e-30)) + +# Reaction 214 +reaction('C3H5 + OH <=> C3H4 + H2O', [6.000000e+12, 0.0, 0.0]) + +# Reaction 215 +reaction('C3H3 + HCO <=> C3H4 + CO', [2.500000e+13, 0.0, 0.0]) + +# Reaction 216 +reaction('C3H3 + HO2 <=> OH + CO + C2H3', [8.000000e+11, 0.0, 0.0]) + +# Reaction 217 +reaction('C3H4 + O2 <=> CH3 + HCO + CO', [4.000000e+14, 0.0, 41826.0]) + +# Reaction 218 +reaction('C3H6 + O <=> C2H5 + HCO', [3.500000e+07, 1.65, -972.75]) + +# Reaction 219 +reaction('C3H6 + OH <=> C3H5 + H2O', [3.100000e+06, 2.0, -298.28]) + +# Reaction 220 +reaction('C3H6 + O <=> CH2CO + CH3 + H', [1.200000e+08, 1.65, 327.44]) + +# Reaction 221 +reaction('C3H6 + H <=> C3H5 + H2', [1.700000e+05, 2.5, 2492.83]) + +# Reaction 222 +falloff_reaction('C3H5 + H (+ M) <=> C3H6 (+ M)', + kf=[2.000000e+14, 0.0, 0.0], + kf0=[1.330000e+60, -12.0, 5967.97], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.02, T3=1097.0, T1=1097.0, T2=6860.0)) + +# Reaction 223 +reaction('C3H5 + HO2 <=> C3H6 + O2', [2.660000e+12, 0.0, 0.0]) + +# Reaction 224 +reaction('C3H5 + HO2 <=> OH + C2H3 + CH2O', [3.000000e+12, 0.0, 0.0]) + +# Reaction 225 +falloff_reaction('C2H3 + CH3 (+ M) <=> C3H6 (+ M)', + kf=[2.500000e+13, 0.0, 0.0], + kf0=[4.270000e+58, -11.94, 9770.55], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.175, T3=1341.0, T1=60000.0, T2=10140.0)) + +# Reaction 226 +reaction('C3H6 + H <=> C2H4 + CH3', [1.600000e+22, -2.39, 11185.47]) + +# Reaction 227 +reaction('CH3 + C2H3 <=> C3H5 + H', [1.500000e+24, -2.83, 18618.55]) + +# Reaction 228 +falloff_reaction('C3H8 (+ M) <=> CH3 + C2H5 (+ M)', + kf=[1.100000e+17, 0.0, 84392.93], + kf0=[7.830000e+18, 0.0, 64978.01], + falloff=Troe(A=0.76, T3=1900.0, T1=38.0)) + +# Reaction 229 +reaction('C3H8 + O2 <=> I-C3H7 + HO2', [4.000000e+13, 0.0, 47500.0]) + +# Reaction 230 +reaction('C3H8 + O2 <=> N-C3H7 + HO2', [4.000000e+13, 0.0, 50932.12]) + +# Reaction 231 +reaction('C3H8 + H <=> I-C3H7 + H2', [1.300000e+06, 2.4, 4471.08]) + +# Reaction 232 +reaction('C3H8 + H <=> N-C3H7 + H2', [1.330000e+06, 2.54, 6761.47]) + +# Reaction 233 +reaction('C3H8 + O <=> I-C3H7 + OH', [4.760000e+04, 2.71, 2107.31]) + +# Reaction 234 +reaction('C3H8 + O <=> N-C3H7 + OH', [1.900000e+05, 2.68, 3718.45]) + +# Reaction 235 +reaction('C3H8 + OH <=> N-C3H7 + H2O', [1.000000e+10, 1.0, 1599.9]) + +# Reaction 236 +reaction('C3H8 + OH <=> I-C3H7 + H2O', [2.000000e+07, -1.6, -99.9]) + +# Reaction 237 +reaction('C3H8 + HO2 <=> I-C3H7 + H2O2', [9.640000e+03, 2.6, 13917.3]) + +# Reaction 238 +reaction('C3H8 + HO2 <=> N-C3H7 + H2O2', [4.760000e+04, 2.55, 16491.4]) + +# Reaction 239 +reaction('I-C3H7 + C3H8 <=> N-C3H7 + C3H8', [8.400000e-03, 4.2, 8675.91]) + +# Reaction 240 +falloff_reaction('C3H6 + H (+ M) <=> I-C3H7 (+ M)', + kf=[1.330000e+13, 0.0, 1560.71], + kf0=[8.700000e+42, -7.5, 4732.31], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=1.0, T3=1000.0, T1=645.4, T2=6844.0)) + +# Reaction 241 +reaction('I-C3H7 + O2 <=> C3H6 + HO2', [1.300000e+11, 0.0, 0.0]) + +# Reaction 242 +falloff_reaction('N-C3H7 (+ M) <=> CH3 + C2H4 (+ M)', + kf=[1.230000e+13, -0.1, 30210.33], + kf0=[5.490000e+49, -10.0, 35778.92], + falloff=Troe(A=-1.17, T3=251.0, T1=1e-15, T2=1185.0)) + +# Reaction 243 +falloff_reaction('H + C3H6 (+ M) <=> N-C3H7 (+ M)', + kf=[1.330000e+13, 0.0, 3260.04], + kf0=[6.260000e+38, -6.66, 7000.48], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=1.0, T3=1000.0, T1=1310.0, T2=48100.0)) + +# Reaction 244 +reaction('N-C3H7 + O2 <=> C3H6 + HO2', [3.500000e+16, -1.6, 3500.0]) + +# Reaction 245 +reaction('N-C3H7 + O2 <=> C3H6OOH', [2.000000e+12, 0.0, 0.0]) + +# Reaction 246 +reaction('C3H6OOH <=> C3H6 + HO2', [2.500000e+35, -8.3, 22000.0]) + +# Reaction 247 +reaction('C3H6OOH + O2 <=> OC3H5OOH + OH', [1.500000e+08, 0.0, -7000.0]) + +# Reaction 248 +reaction('OC3H5OOH <=> CH2CHO + CH2O + OH', [1.000000e+15, 0.0, 43000.0]) + +# Reaction 249 +falloff_reaction('C4H10 (+ M) <=> 2 C2H5 (+ M)', + kf=[2.720000e+15, 0.0, 75609.94], + kf0=[4.720000e+18, 0.0, 49580.07], + falloff=Troe(A=0.72, T3=1500.0, T1=1e-10, T2=10000000000.0)) + +# Reaction 250 +reaction('C4H10 + O2 <=> PC4H9 + HO2', [6.000000e+13, 0.0, 52340.11]) + +# Reaction 251 +reaction('C4H10 + O2 <=> SC4H9 + HO2', [4.000000e+13, 0.0, 49799.95]) + +# Reaction 252 +reaction('C4H10 + HO2 <=> PC4H9 + H2O2', [4.080000e+01, 3.59, 17159.89]) + +# Reaction 253 +reaction('C4H10 + HO2 <=> SC4H9 + H2O2', [1.264000e+02, 3.37, 13719.89]) + +# Reaction 254 +reaction('C4H10 + O <=> PC4H9 + OH', [1.130000e+14, 0.0, 7850.0]) + +# Reaction 255 +reaction('C4H10 + O <=> SC4H9 + OH', [5.620000e+13, 0.0, 5200.0]) + +# Reaction 256 +reaction('C4H10 + OH <=> PC4H9 + H2O', [1.054000e+10, 0.97, 1586.04]) + +# Reaction 257 +reaction('C4H10 + OH <=> SC4H9 + H2O', [9.340000e+07, 1.61, -34.89]) + +# Reaction 258 +reaction('C4H10 + H <=> H2 + PC4H9', [2.800000e+06, 2.54, 6965.4]) + +# Reaction 259 +reaction('C4H10 + H <=> H2 + SC4H9', [1.690000e+06, 2.4, 4493.0]) + +# Reaction 260 +reaction('PC4H9 <=> C2H5 + C2H4', [3.504000e+12, 0.463, 29469.89]) + +# Reaction 261 +reaction('SC4H9 <=> C3H6 + CH3', [4.803000e+10, 1.044, 30349.9]) + +# Reaction 262 +reaction('C4H8 <=> C3H5 + CH3', [1.000000e+16, 0.0, 72896.75]) + +# Reaction 263 +reaction('C4H8 + H <=> H2 + C2H3 + C2H4', [6.600000e+05, 2.54, 6763.86]) + +# Reaction 264 +reaction('SC4H9 + O2 <=> SC4H9O2', [7.500000e+12, 0.0, 0.0]) + +# Reaction 265 +reaction('SC4H9O2 <=> C4H8 + HO2', [5.075000e+42, -9.41, 41490.0]) + +# Reaction 266 +reaction('PC4H9 + O2 <=> C4H8 + HO2', [8.370000e-01, 3.59, 12000.0]) + +# Reaction 267 +reaction('PC4H9 + O2 <=> C4H8OOH1-3', [2.000000e+12, 0.0, 0.0]) + +# Reaction 268 +reaction('C4H8OOH1-3 <=> C4H8 + HO2', [2.000000e+12, 0.0, 24000.0]) + +# Reaction 269 +reaction('C4H8OOH1-3 + O2 <=> NC4KET13 + OH', [3.500000e+00, 2.234, -16560.0]) + +# Reaction 270 +reaction('NC4KET13 <=> N-C3H7 + CO2 + OH', [3.000000e+16, 0.0, 41500.0]) diff --git a/UCSD/sandiego20161214_mechCK.txt b/UCSD/sandiego20161214_mechCK.txt new file mode 100644 index 0000000..58a5231 --- /dev/null +++ b/UCSD/sandiego20161214_mechCK.txt @@ -0,0 +1,380 @@ +ELEMENTS +N AR HE H O C +END +SPECIES +N2 AR HE H O2 +OH O H2 H2O HO2 +H2O2 CO CO2 HCO CH3 +CH4 CH2O T-CH2 S-CH2 C2H4 +CH3O C2H5 C2H6 CH C2H2 +C2H4OOH OC2H3OOH C2H3 CH2CHO C2H4O +HCCO CH2CO C2H CH2OH CH3OH +CH3CHO CH3CO C2H5OH CH2CH2OH CH3CHOH +CH3CH2O C3H4 C3H3 C3H5 C3H6 +C3H8 I-C3H7 N-C3H7 C3H6OOH OC3H5OOH +C4H10 PC4H9 SC4H9 C4H8 SC4H9O2 +C4H8OOH1-3 NC4KET13 CHCHO +END +REACTIONS + +H+O2<=>OH+O 3.520e+16 -0.700 17069.79 +H2+O<=>OH+H 5.060e+04 2.670 6290.63 +H2+OH<=>H2O+H 1.170e+09 1.300 3635.28 +H2O+O<=>2 OH 7.000e+05 2.330 14548.28 +2 H+M<=>H2+M 1.300e+18 -1.000 0.00 +AR/0.50/ HE/0.50/ H2/2.50/ H2O/12.00/ CO/1.90/ CO2/3.80/ +H+OH+M<=>H2O+M 4.000e+22 -2.000 0.00 +AR/0.38/ HE/0.38/ H2/2.50/ H2O/12.00/ CO/1.90/ CO2/3.80/ +2 O+M<=>O2+M 6.170e+15 -0.500 0.00 +AR/0.20/ HE/0.20/ H2/2.50/ H2O/12.00/ CO/1.90/ CO2/3.80/ +H+O+M<=>OH+M 4.710e+18 -1.000 0.00 +AR/0.75/ HE/0.75/ H2/2.50/ H2O/12.00/ CO/1.90/ CO2/3.80/ +H+O2(+M)<=>HO2(+M) 4.650e+12 0.440 0.00 +AR/0.70/ HE/0.70/ H2/2.50/ H2O/16.00/ CO/1.20/ CO2/2.40/ C2H6/1.50/ + LOW / 5.750e+19 -1.400 0.00 / + TROE/ 0.5 1e-30 1e+30 / +HO2+H<=>2 OH 7.080e+13 0.000 294.93 +HO2+H<=>H2+O2 1.660e+13 0.000 822.90 +HO2+H<=>H2O+O 3.100e+13 0.000 1720.84 +HO2+O<=>OH+O2 2.000e+13 0.000 0.00 +HO2+OH<=>H2O+O2 7.000e+12 0.000 -1094.65 +DUPLICATE +HO2+OH<=>H2O+O2 4.500e+14 0.000 10929.73 +DUPLICATE +2 OH(+M)<=>H2O2(+M) 9.550e+13 -0.270 0.00 +AR/0.70/ HE/0.40/ H2/2.50/ H2O/6.00/ H2O2/6.00/ CO/1.50/ CO2/2.00/ + LOW / 2.760e+25 -3.200 0.00 / + TROE/ 0.57 1e+30 1e-30 / +2 HO2<=>H2O2+O2 1.030e+14 0.000 11042.07 +DUPLICATE +2 HO2<=>H2O2+O2 1.940e+11 0.000 -1408.94 +DUPLICATE +H2O2+H<=>HO2+H2 2.300e+13 0.000 7950.05 +H2O2+H<=>H2O+OH 1.000e+13 0.000 3585.09 +H2O2+OH<=>H2O+HO2 1.740e+12 0.000 1434.03 +DUPLICATE +H2O2+OH<=>H2O+HO2 7.590e+13 0.000 7272.94 +DUPLICATE +H2O2+O<=>HO2+OH 9.630e+06 2.000 3991.40 +CO+O(+M)<=>CO2(+M) 1.800e+11 0.000 2384.08 +AR/0.70/ HE/0.70/ H2/2.50/ H2O/12.00/ CO/2.00/ CO2/4.00/ + LOW / 1.550e+24 -2.790 4190.97 / + TROE/ 1 1 1e+07 1e+07 / +CO+OH<=>CO2+H 4.400e+06 1.500 -740.92 +CO+HO2<=>CO2+OH 2.000e+13 0.000 22944.55 +CO+O2<=>CO2+O 1.000e+12 0.000 47700.05 +HCO+M<=>CO+H+M 1.860e+17 -1.000 17000.48 +H2/1.90/ H2O/12.00/ CO/2.50/ CO2/2.50/ +HCO+H<=>CO+H2 5.000e+13 0.000 0.00 +HCO+O<=>CO+OH 3.000e+13 0.000 0.00 +HCO+O<=>CO2+H 3.000e+13 0.000 0.00 +HCO+OH<=>CO+H2O 3.000e+13 0.000 0.00 +HCO+O2<=>CO+HO2 7.580e+12 0.000 409.89 +HCO+CH3<=>CO+CH4 5.000e+13 0.000 0.00 +H+HCO(+M)<=>CH2O(+M) 1.090e+12 0.480 -260.04 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ + LOW / 1.350e+24 -2.570 424.95 / + TROE/ 0.7824 271 2755 6570 / +CH2O+H<=>HCO+H2 5.740e+07 1.900 2748.57 +CH2O+O<=>HCO+OH 3.500e+13 0.000 3513.38 +CH2O+OH<=>HCO+H2O 3.900e+10 0.890 406.31 +CH2O+O2<=>HCO+HO2 6.000e+13 0.000 40674.00 +CH2O+HO2<=>HCO+H2O2 4.110e+04 2.500 10210.33 +CH4+H<=>H2+CH3 1.300e+04 3.000 8037.76 +CH4+OH<=>H2O+CH3 1.600e+07 1.830 2782.03 +CH4+O<=>CH3+OH 1.900e+09 1.440 8675.91 +CH4+O2<=>CH3+HO2 3.980e+13 0.000 56890.54 +CH4+HO2<=>CH3+H2O2 9.030e+12 0.000 24641.49 +CH3+H<=>T-CH2+H2 1.800e+14 0.000 15105.16 +CH3+H<=>S-CH2+H2 1.550e+14 0.000 13479.92 +CH3+OH<=>S-CH2+H2O 4.000e+13 0.000 2502.39 +CH3+O<=>CH2O+H 8.430e+13 0.000 0.00 +CH3+T-CH2<=>C2H4+H 4.220e+13 0.000 0.00 +CH3+HO2<=>CH3O+OH 5.000e+12 0.000 0.00 +CH3+O2<=>CH2O+OH 3.300e+11 0.000 8941.20 +CH3+O2<=>CH3O+O 1.100e+13 0.000 27820.03 +2 CH3<=>C2H4+H2 1.000e+14 0.000 32002.87 +2 CH3<=>C2H5+H 3.160e+13 0.000 14698.85 +H+CH3(+M)<=>CH4(+M) 1.351e+14 0.091 87.721 +AR/0.70/ H2/2.00/ H2O/16.00/ CO/1.50/ CO2/2.00/ CH4/4.00/ + LOW / 1.59e+33 -4.761 2432.29 / + TROE/ 0.834 36.8 778 2464.3 / +2 CH3(+M)<=>C2H6(+M) 1.810e+13 0.000 0.00 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ + LOW / 1.270e+41 -7.000 2762.91 / + TROE/ 0.62 73 1.2e+03 / +S-CH2+OH<=>CH2O+H 3.000e+13 0.000 0.00 +S-CH2+O2<=>CO+OH+H 3.130e+13 0.000 0.00 +S-CH2+CO2<=>CO+CH2O 3.000e+12 0.000 0.00 +S-CH2+M<=>T-CH2+M 6.000e+12 0.000 0.00 +H2/2.40/ H2O/15.40/ CO/1.80/ CO2/3.60/ +T-CH2+H<=>CH+H2 6.020e+12 0.000 -1787.76 +T-CH2+OH<=>CH2O+H 2.500e+13 0.000 0.00 +T-CH2+OH<=>CH+H2O 1.130e+07 2.000 2999.52 +T-CH2+O<=>CO+2 H 8.000e+13 0.000 0.00 +T-CH2+O<=>CO+H2 4.000e+13 0.000 0.00 +T-CH2+O2<=>CO2+H2 2.630e+12 0.000 1491.40 +T-CH2+O2<=>CO+OH+H 6.580e+12 0.000 1491.40 +2 T-CH2<=>C2H2+2 H 1.000e+14 0.000 0.00 +C2H2+HO2 <=> CHCHO+OH 1.6e08 1.36 15420 + +CHCHO+O2=CH2O+CO+O 1.3E06 2.4202 1604 + +CH+O<=>CO+H 4.000e+13 0.000 0.00 +CH+O2<=>HCO+O 1.770e+11 0.760 -478.01 +CH+H2O<=>CH2O+H 1.170e+15 -0.750 0.00 +CH+CO2<=>HCO+CO 4.800e+01 3.220 -3226.58 +CH3O+H<=>CH2O+H2 2.000e+13 0.000 0.00 +CH3O+H<=>S-CH2+H2O 1.600e+13 0.000 0.00 +CH3O+OH<=>CH2O+H2O 5.000e+12 0.000 0.00 +CH3O+O<=>OH+CH2O 1.000e+13 0.000 0.00 +CH3O+O2<=>CH2O+HO2 4.280e-13 7.600 -3537.28 +CH3O+M<=>CH2O+H+M 7.780e+13 0.000 13513.38 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ +C2H6+H<=>C2H5+H2 5.400e+02 3.500 5210.33 +C2H6+O<=>C2H5+OH 1.400e+00 4.300 2772.47 +C2H6+OH<=>C2H5+H2O 2.200e+07 1.900 1123.33 +C2H6+CH3<=>C2H5+CH4 5.500e-01 4.000 8293.50 +C2H6(+M)<=>C2H5+H(+M) 8.850e+20 -1.230 102222.75 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ + LOW / 4.900e+42 -6.430 107169.93 / + TROE/ 0.84 125 2219 6882 / +C2H6+HO2<=>C2H5+H2O2 1.320e+13 0.000 20469.89 +C2H5+H<=>C2H4+H2 3.000e+13 0.000 0.00 +C2H5+O<=>C2H4+OH 3.060e+13 0.000 0.00 +C2H5+O<=>CH3+CH2O 4.240e+13 0.000 0.00 +C2H5+O2<=>C2H4+HO2 7.500e+14 -1.000 4799.95 +C2H5+O2<=>C2H4OOH 2.000e+12 0.000 0.00 +C2H4OOH<=>C2H4+HO2 4.000e+34 -7.200 23000.00 +C2H4OOH+O2<=>OC2H3OOH+OH 7.500e+05 1.300 -5799.95 +OC2H3OOH<=>CH2O+HCO+OH 1.000e+15 0.000 43000.00 +C2H5(+M)<=>C2H4+H(+M) 1.110e+10 1.037 36768.64 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ + LOW / 3.990e+33 -4.990 40000.00 / + TROE/ 0.168 1.2e+03 1e-30 / +C2H4+H<=>C2H3+H2 4.490e+07 2.120 13360.42 +C2H4+OH<=>C2H3+H2O 5.530e+05 2.310 2963.67 +C2H4+O<=>CH3+HCO 2.250e+06 2.080 0.00 +C2H4+O<=>CH2CHO+H 1.210e+06 2.080 0.00 +2 C2H4<=>C2H3+C2H5 5.010e+14 0.000 64700.05 +C2H4+O2<=>C2H3+HO2 4.220e+13 0.000 57623.09 +C2H4+HO2<=>C2H4O+OH 2.230e+12 0.000 17189.29 +C2H4O+HO2<=>CH3+CO+H2O2 4.000e+12 0.000 17007.65 +C2H4+M<=>C2H3+H+M 2.600e+17 0.000 96568.12 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ +C2H4+M<=>C2H2+H2+M 3.500e+16 0.000 71532.03 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ +C2H3+H<=>C2H2+H2 4.000e+13 0.000 0.00 +C2H3(+M)<=>C2H2+H(+M) 6.380e+09 1.000 37626.67 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ + LOW / 1.510e+14 0.100 32685.95 / + TROE/ 0.3 1e+30 1e-30 / +C2H3+O2<=>CH2O+HCO 1.700e+29 -5.312 6503.11 +C2H3+O2<=>CH2CHO+O 7.000e+14 -0.611 5262.43 +C2H3+O2<=>C2H2+HO2 5.190e+15 -1.260 3312.62 +C2H2+O<=>HCCO+H 4.000e+14 0.000 10659.66 +C2H2+O<=>T-CH2+CO 1.600e+14 0.000 9894.84 +C2H2+O2<=>CH2O+CO 4.600e+15 -0.540 44933.08 +C2H2+OH<=>CH2CO+H 1.900e+07 1.700 999.04 +C2H2+OH<=>C2H+H2O 3.370e+07 2.000 14000.96 +CH2CO+H<=>CH3+CO 1.500e+09 1.430 2688.81 +CH2CO+O<=>T-CH2+CO2 2.000e+13 0.000 2294.46 +CH2CO+O<=>HCCO+OH 1.000e+13 0.000 2000.48 +CH2CO+CH3<=>C2H5+CO 9.000e+10 0.000 0.00 +HCCO+H<=>S-CH2+CO 1.500e+14 0.000 0.00 +HCCO+OH<=>HCO+CO+H 2.000e+12 0.000 0.00 +HCCO+O<=>2 CO+H 9.640e+13 0.000 0.00 +HCCO+O2<=>2 CO+OH 2.880e+07 1.700 1001.43 +HCCO+O2<=>CO2+CO+H 1.400e+07 1.700 1001.43 +C2H+OH<=>HCCO+H 2.000e+13 0.000 0.00 +C2H+O<=>CO+CH 1.020e+13 0.000 0.00 +C2H+O2<=>HCCO+O 6.020e+11 0.000 0.00 +C2H+O2<=>CH+CO2 4.500e+15 0.000 25095.60 +C2H+O2<=>HCO+CO 2.410e+12 0.000 0.00 +CH2OH+H<=>CH2O+H2 3.000e+13 0.000 0.00 +CH2OH+H<=>CH3+OH 2.500e+17 -0.930 5126.91 +CH2OH+OH<=>CH2O+H2O 2.400e+13 0.000 0.00 +CH2OH+O2<=>CH2O+HO2 5.000e+12 0.000 0.00 +CH2OH+M<=>CH2O+H+M 5.000e+13 0.000 25119.50 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ +CH3O+M<=>CH2OH+M 1.000e+14 0.000 19120.46 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ +CH2CO+OH<=>CH2OH+CO 1.020e+13 0.000 0.00 +CH3OH+OH<=>CH2OH+H2O 1.440e+06 2.000 -838.91 +CH3OH+OH<=>CH3O+H2O 4.400e+06 2.000 1505.74 +CH3OH+H<=>CH2OH+H2 1.354e+03 3.200 3490.68 +CH3OH+H<=>CH3O+H2 6.830e+01 3.400 7239.96 +CH3OH+O<=>CH2OH+OH 3.880e+05 2.500 3080.78 +CH3OH+HO2<=>CH2OH+H2O2 8.000e+13 0.000 19383.37 +CH3OH+O2<=>CH2OH+HO2 2.000e+13 0.000 44933.08 +CH3OH(+M)<=>CH3+OH(+M) 1.900e+16 0.000 91729.92 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ + LOW / 2.950e+44 -7.350 95460.09 / + TROE/ 0.414 2.8e+02 5.5e+03 / +CH2CHO<=>CH2CO+H 1.047e+37 -7.189 44340.34 +CH2CHO+H<=>CH3+HCO 5.000e+13 0.000 0.00 +CH2CHO+H<=>CH2CO+H2 2.000e+13 0.000 0.00 +CH2CHO+O<=>CH2O+HCO 1.000e+14 0.000 0.00 +CH2CHO+OH<=>CH2CO+H2O 3.000e+13 0.000 0.00 +CH2CHO+O2<=>CH2O+CO+OH 3.000e+10 0.000 0.00 +CH2CHO+CH3<=>C2H5+CO+H 4.900e+14 -0.500 0.00 +CH2CHO+HO2<=>CH2O+HCO+OH 7.000e+12 0.000 0.00 +CH2CHO+HO2<=>CH3CHO+O2 3.000e+12 0.000 0.00 +CH2CHO<=>CH3+CO 1.170e+43 -9.800 43799.95 +CH3CHO<=>CH3+HCO 7.000e+15 0.000 81700.05 +CH3CO(+M)<=>CH3+CO(+M) 3.000e+12 0.000 16700.05 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ + LOW / 1.200e+15 0.000 12500.00 / + TROE/ 1 1 1e+07 1e+07 / +CH3CHO+OH<=>CH3CO+H2O 3.370e+12 0.000 -619.98 +CH3CHO+OH<=>CH2CHO+H2O 3.370e+11 0.000 -619.98 +CH3CHO+O<=>CH3CO+OH 1.770e+18 -1.900 2979.92 +CH3CHO+O<=>CH2CHO+OH 3.720e+13 -0.200 3559.99 +CH3CHO+H<=>CH3CO+H2 4.660e+13 -0.300 2989.96 +CH3CHO+H<=>CH2CHO+H2 1.850e+12 0.400 5359.94 +CH3CHO+CH3<=>CH3CO+CH4 3.900e-07 5.800 2200.05 +CH3CHO+CH3<=>CH2CHO+CH4 2.450e+01 3.100 5729.92 +CH3CHO+HO2<=>CH3CO+H2O2 3.600e+19 -2.200 14000.00 +CH3CHO+HO2<=>CH2CHO+H2O2 2.320e+11 0.400 14900.10 +CH3CHO+O2<=>CH3CO+HO2 1.000e+14 0.000 42200.05 +C2H5OH(+M)<=>CH3+CH2OH(+M) 5.000e+15 0.000 82000.00 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ + LOW / 3.000e+16 0.000 58000.00 / + TROE/ 0.5 1e-30 1e+30 / +C2H5OH(+M)<=>C2H4+H2O(+M) 8.000e+13 0.000 65000.00 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ + LOW / 1.000e+17 0.000 54000.00 / + TROE/ 0.5 1e-30 1e+30 / +C2H5OH+OH<=>CH2CH2OH+H2O 1.810e+11 0.400 717.02 +C2H5OH+OH<=>CH3CHOH+H2O 3.090e+10 0.500 -380.02 +C2H5OH+OH<=>CH3CH2O+H2O 1.050e+10 0.800 717.02 +C2H5OH+H<=>CH2CH2OH+H2 1.900e+07 1.800 5099.90 +C2H5OH+H<=>CH3CHOH+H2 2.580e+07 1.600 2830.07 +C2H5OH+H<=>CH3CH2O+H2 1.500e+07 1.600 3039.91 +C2H5OH+O<=>CH2CH2OH+OH 9.410e+07 1.700 5460.09 +C2H5OH+O<=>CH3CHOH+OH 1.880e+07 1.900 1820.03 +C2H5OH+O<=>CH3CH2O+OH 1.580e+07 2.000 4450.05 +C2H5OH+CH3<=>CH2CH2OH+CH4 2.190e+02 3.200 9619.98 +C2H5OH+CH3<=>CH3CHOH+CH4 7.280e+02 3.000 7950.05 +C2H5OH+CH3<=>CH3CH2O+CH4 1.450e+02 3.000 7650.10 +C2H5OH+HO2<=>CH3CHOH+H2O2 8.200e+03 2.500 10799.95 +C2H5OH+HO2<=>CH2CH2OH+H2O2 2.430e+04 2.500 15799.95 +C2H5OH+HO2<=>CH3CH2O+H2O2 3.800e+12 0.000 24000.00 +C2H4+OH<=>CH2CH2OH 2.410e+11 0.000 -2380.02 +C2H5+HO2<=>CH3CH2O+OH 4.000e+13 0.000 0.00 +CH3CH2O+M<=>CH3CHO+H+M 5.600e+34 -5.900 25299.95 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ +CH3CH2O+M<=>CH3+CH2O+M 5.350e+37 -7.000 23799.95 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ +CH3CH2O+O2<=>CH3CHO+HO2 4.000e+10 0.000 1099.90 +CH3CH2O+CO<=>C2H5+CO2 4.680e+02 3.200 5380.02 +CH3CH2O+H<=>CH3+CH2OH 3.000e+13 0.000 0.00 +CH3CH2O+H<=>C2H4+H2O 3.000e+13 0.000 0.00 +CH3CH2O+OH<=>CH3CHO+H2O 1.000e+13 0.000 0.00 +CH3CHOH+O2<=>CH3CHO+HO2 4.820e+13 0.000 5020.08 +CH3CHOH+O<=>CH3CHO+OH 1.000e+14 0.000 0.00 +CH3CHOH+H<=>C2H4+H2O 3.000e+13 0.000 0.00 +CH3CHOH+H<=>CH3+CH2OH 3.000e+13 0.000 0.00 +CH3CHOH+HO2<=>CH3CHO+2 OH 4.000e+13 0.000 0.00 +CH3CHOH+OH<=>CH3CHO+H2O 5.000e+12 0.000 0.00 +CH3CHOH+M<=>CH3CHO+H+M 1.000e+14 0.000 25000.00 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ +C3H4+O<=>C2H4+CO 2.000e+07 1.800 1000.00 +CH3+C2H2<=>C3H4+H 2.560e+09 1.100 13643.88 +C3H4+O<=>HCCO+CH3 7.300e+12 0.000 2250.00 +C3H3+H(+M)<=>C3H4(+M) 3.000e+13 0.000 0.00 + + LOW / 9.000e+15 1.000 0.00 / + TROE/ 0.5 1e+30 1e-30 / +C3H3+HO2<=>C3H4+O2 2.500e+12 0.000 0.00 +C3H4+OH<=>C3H3+H2O 5.300e+06 2.000 2000.00 +C3H3+O2<=>CH2CO+HCO 3.000e+10 0.000 2868.07 +C3H4+H(+M)<=>C3H5(+M) 4.000e+13 0.000 0.00 + + LOW / 3.000e+24 -2.000 0.00 / + TROE/ 0.8 1e+30 1e-30 / +C3H5+H<=>C3H4+H2 1.800e+13 0.000 0.00 +C3H5+O2<=>C3H4+HO2 4.990e+15 -1.400 22428.06 +C3H5+CH3<=>C3H4+CH4 3.000e+12 -0.320 -130.98 +C2H2+CH3(+M)<=>C3H5(+M) 6.000e+08 0.000 0.00 + + LOW / 2.000e+09 1.000 0.00 / + TROE/ 0.5 1e+30 1e-30 / +C3H5+OH<=>C3H4+H2O 6.000e+12 0.000 0.00 +C3H3+HCO<=>C3H4+CO 2.500e+13 0.000 0.00 +C3H3+HO2<=>OH+CO+C2H3 8.000e+11 0.000 0.00 +C3H4+O2<=>CH3+HCO+CO 4.000e+14 0.000 41826.00 +C3H6+O<=>C2H5+HCO 3.500e+07 1.650 -972.75 +C3H6+OH<=>C3H5+H2O 3.100e+06 2.000 -298.28 +C3H6+O<=>CH2CO+CH3+H 1.200e+08 1.650 327.44 +C3H6+H<=>C3H5+H2 1.700e+05 2.500 2492.83 +C3H5+H(+M)<=>C3H6(+M) 2.000e+14 0.000 0.00 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ + LOW / 1.330e+60 -12.000 5967.97 / + TROE/ 0.02 1097 1097 6860 / +C3H5+HO2<=>C3H6+O2 2.660e+12 0.000 0.00 +C3H5+HO2<=>OH+C2H3+CH2O 3.000e+12 0.000 0.00 +C2H3+CH3(+M)<=>C3H6(+M) 2.500e+13 0.000 0.00 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ + LOW / 4.270e+58 -11.940 9770.55 / + TROE/ 0.175 1341 6e+04 1.014e+04 / +C3H6+H<=>C2H4+CH3 1.600e+22 -2.390 11185.47 +CH3+C2H3<=>C3H5+H 1.500e+24 -2.830 18618.55 +C3H8(+M)<=>CH3+C2H5(+M) 1.100e+17 0.000 84392.93 + + LOW / 7.830e+18 0.000 64978.01 / + TROE/ 0.76 1.9e+03 38 / +C3H8+O2<=>I-C3H7+HO2 4.000e+13 0.000 47500.00 +C3H8+O2<=>N-C3H7+HO2 4.000e+13 0.000 50932.12 +C3H8+H<=>I-C3H7+H2 1.300e+06 2.400 4471.08 +C3H8+H<=>N-C3H7+H2 1.330e+06 2.540 6761.47 +C3H8+O<=>I-C3H7+OH 4.760e+04 2.710 2107.31 +C3H8+O<=>N-C3H7+OH 1.900e+05 2.680 3718.45 +C3H8+OH<=>N-C3H7+H2O 1.000e+10 1.000 1599.90 +C3H8+OH<=>I-C3H7+H2O 2.000e+07 -1.600 -99.90 +C3H8+HO2<=>I-C3H7+H2O2 9.640e+03 2.600 13917.30 +C3H8+HO2<=>N-C3H7+H2O2 4.760e+04 2.550 16491.40 +I-C3H7+C3H8<=>N-C3H7+C3H8 8.400e-03 4.200 8675.91 +C3H6+H(+M)<=>I-C3H7(+M) 1.330e+13 0.000 1560.71 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ + LOW / 8.700e+42 -7.500 4732.31 / + TROE/ 1 1000 645.4 6844 / +I-C3H7+O2<=>C3H6+HO2 1.300e+11 0.000 0.00 +N-C3H7(+M)<=>CH3+C2H4(+M) 1.230e+13 -0.100 30210.33 + + LOW / 5.490e+49 -10.000 35778.92 / + TROE/ -1.17 251 1e-15 1185 / +H+C3H6(+M)<=>N-C3H7(+M) 1.330e+13 0.000 3260.04 +AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/ + LOW / 6.260e+38 -6.660 7000.48 / + TROE/ 1 1000 1310 4.81e+04 / +N-C3H7+O2<=>C3H6+HO2 3.500e+16 -1.600 3500.00 +N-C3H7+O2<=>C3H6OOH 2.000e+12 0.000 0.00 +C3H6OOH<=>C3H6+HO2 2.500e+35 -8.300 22000.00 +C3H6OOH+O2<=>OC3H5OOH+OH 1.500e+08 0.000 -7000.00 +OC3H5OOH<=>CH2CHO+CH2O+OH 1.000e+15 0.000 43000.00 +C4H10(+M)<=>2C2H5(+M) 2.720e+15 0.000 75609.94 + LOW / 4.720e+18 0.000 49580.07 / + TROE/ 0.72 1500.00 1.0000E-10 1.0000E+10 / +C4H10+O2<=>PC4H9+HO2 6.000e+13 0.000 52340.11 +C4H10+O2<=>SC4H9+HO2 4.000e+13 0.000 49799.95 +C4H10+HO2<=>PC4H9+H2O2 4.080e+01 3.590 17159.89 +C4H10+HO2<=>SC4H9+H2O2 1.264e+02 3.370 13719.89 +C4H10+O<=>PC4H9+OH 1.130E+14 0.000 7850.00 +C4H10+O<=>SC4H9+OH 5.620E+13 0.000 5200.00 +C4H10+OH<=>PC4H9+H2O 1.054e+10 0.970 1586.04 +C4H10+OH<=>SC4H9+H2O 9.340e+07 1.610 -34.89 +C4H10+H<=>H2+PC4H9 2.8000E+06 2.540 6965.4 +C4H10+H<=>H2+SC4H9 1.6900E+06 2.400 4493.0 +PC4H9<=>C2H5+C2H4 3.504e+12 0.463 29469.89 +SC4H9<=>C3H6+CH3 4.803e+10 1.044 30349.90 +C4H8<=>C3H5+CH3 1.000e+16 0.000 72896.75 +C4H8+H<=>H2+C2H3+C2H4 6.600e+05 2.540 6763.86 +SC4H9+O2<=>SC4H9O2 7.500e+12 0.000 0.00 +SC4H9O2<=>C4H8+HO2 5.075E+42 -9.410 41490.00 +PC4H9+O2<=>C4H8+HO2 8.370e-01 3.590 12000.00 +PC4H9+O2<=>C4H8OOH1-3 2.000E+12 0.000 0.00 +C4H8OOH1-3<=>C4H8+HO2 2.000E+12 0.000 24000.00 +C4H8OOH1-3+O2<=>NC4KET13+OH 3.500E+00 2.234 -16560.00 +NC4KET13<=>N-C3H7+CO2+OH 3.000E+16 0.000 41500.00 +END diff --git a/UCSD/thermos b/UCSD/thermos new file mode 100644 index 0000000..8504ebb --- /dev/null +++ b/UCSD/thermos @@ -0,0 +1,1276 @@ +N2 +{ + specie + { + nMoles 1; + molWeight 28.0135; + nCharges 0; + } + thermodynamics + { + Tlow 300; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 2.9266400000E+00 1.4879768000E-03 -5.6847600000E-07 1.0097038000E-10 -6.7533510000E-15 -9.2279770000E+02 5.9805280000E+00 ); + lowCpCoeffs ( 3.2986770000E+00 1.4082404000E-03 -3.9632220000E-06 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