Droplet_LTORC/input_folder/redKaust-C3.cti

"""
Reduced gasoline surrogate (toluene/n-heptane/iso-octane/ethanol) chemical kinetic model for compression ignition simulations
S. Mani Sarathy et al.
KAUST, Clean Combustion Research Center, Thuwal, Saudi Arabia
Copyright All Rights Reserved

Reduced gasoline surrogate (toluene/n-heptane/iso-octane) chemical kinetic model for compression ignition simulations
S. Mani Sarathy et al.
KAUST, Clean Combustion Research Center, Thuwal, Saudi Arabia
Copyright All Rights Reserved
"""

units(length='cm', time='s', quantity='mol', act_energy='cal/mol')

ideal_gas(name='gas',
          elements="C H N O Ar He Ne",
          species="""AR           HE           H2           H
                     O2           O            H2O          OH
                     H2O2         HO2          CO           CO2
                     CH4          CH3          CH2          CH
                     CH3O2        CH3OH        CH3O         CH2OH
                     CH2O         HCO          C2H5         C2H4
                     C2H3         C2H2         CH3CO        CH2CO
                     HCCO         IC3H7        C3H6         C3H5-A
                     C4H8-1       NC7H16       NC7H15       NC7H14
                     NC7H15OO     NC7H14OOH    OONC7H14OOH  NC7KET
                     NC5H11CO     IC8H18       C8H17        C8H16
                     C8H17O2      C8H16OOH     C8H16OOH-O2  IC8KET
                     C6H5CH3      C6H5CH2      C6H5CHO      C6H5
                     C6H6         C6H5CO       C6H5O        C5H5
                     C4H5-N       C2H5OH       SC2H4OH      CH3CHO
                     C3H4         C3H3         C3H5         C3H8
                     I-C3H7       N-C3H7       C3H6OOH      OC3H5OOH
                     CH2CHO       C2H6         N2""",
          reactions='all',
          transport='Mix',
          initial_state=state(temperature=300.0, pressure=OneAtm))

#-------------------------------------------------------------------------------
# Species data
#-------------------------------------------------------------------------------

species(name='AR',
        atoms='Ar:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 2.50000000E+00,  0.00000000E+00,  0.00000000E+00,
                       0.00000000E+00,  0.00000000E+00, -7.45375000E+02,
                       4.37967491E+00]),
                NASA([1000.00, 6000.00],
                     [ 2.50000000E+00,  0.00000000E+00,  0.00000000E+00,
                       0.00000000E+00,  0.00000000E+00, -7.45375000E+02,
                       4.37967491E+00])),
        transport=gas_transport(geom='atom',
                                diam=3.33,
                                well_depth=136.5),
        note='G5/97')

species(name='HE',
        atoms='He:1',
        thermo=(NASA([200.00, 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, 6000.00],
                     [ 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='G5/97')

species(name='H2',
        atoms='H:2',
        thermo=(NASA([200.00, 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, 6000.00],
                     [ 2.93286575E+00,  8.26608026E-04, -1.46402364E-07,
                       1.54100414E-11, -6.88804800E-16, -8.13065581E+02,
                      -1.02432865E+00])),
        transport=gas_transport(geom='linear',
                                diam=2.92,
                                well_depth=38.0,
                                polar=0.79,
                                rot_relax=280.0),
        note='TPIS78')

species(name='H',
        atoms='H:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 2.50000000E+00,  0.00000000E+00,  0.00000000E+00,
                       0.00000000E+00,  0.00000000E+00,  2.54736600E+04,
                      -4.46682850E-01]),
                NASA([1000.00, 6000.00],
                     [ 2.50000000E+00,  0.00000000E+00,  0.00000000E+00,
                       0.00000000E+00,  0.00000000E+00,  2.54736600E+04,
                      -4.46682850E-01])),
        transport=gas_transport(geom='atom',
                                diam=2.05,
                                well_depth=145.0),
        note='L6/94')

species(name='O2',
        atoms='O:2',
        thermo=(NASA([200.00, 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, 6000.00],
                     [ 3.66096065E+00,  6.56365811E-04, -1.41149627E-07,
                       2.05797935E-11, -1.29913436E-15, -1.21597718E+03,
                       3.41536279E+00])),
        transport=gas_transport(geom='linear',
                                diam=3.458,
                                well_depth=107.4,
                                polar=1.6,
                                rot_relax=3.8),
        note='RUS89')

species(name='O',
        atoms='O:1',
        thermo=(NASA([200.00, 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, 6000.00],
                     [ 2.54363697E+00, -2.73162486E-05, -4.19029520E-09,
                       4.95481845E-12, -4.79553694E-16,  2.92260120E+04,
                       4.92229457E+00])),
        transport=gas_transport(geom='atom',
                                diam=2.75,
                                well_depth=80.0),
        note='L1/90')

species(name='H2O',
        atoms='H:2 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 4.19863520E+00, -2.03640170E-03,  6.52034160E-06,
                      -5.48792690E-09,  1.77196800E-12, -3.02937260E+04,
                      -8.49009010E-01]),
                NASA([1000.00, 6000.00],
                     [ 2.67703890E+00,  2.97318160E-03, -7.73768890E-07,
                       9.44335140E-11, -4.26899910E-15, -2.98858940E+04,
                       6.88255000E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=2.605,
                                well_depth=572.4,
                                dipole=1.844,
                                rot_relax=4.0),
        note='L5/89')

species(name='OH',
        atoms='H:1 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 3.99198424E+00, -2.40106655E-03,  4.61664033E-06,
                      -3.87916306E-09,  1.36319502E-12,  3.36889836E+03,
                      -1.03998477E-01]),
                NASA([1000.00, 6000.00],
                     [ 2.83853033E+00,  1.10741289E-03, -2.94000209E-07,
                       4.20698729E-11, -2.42289890E-15,  3.69780808E+03,
                       5.84494652E+00])),
        transport=gas_transport(geom='linear',
                                diam=2.75,
                                well_depth=80.0),
        note='IU3/03')

species(name='H2O2',
        atoms='H:2 O:2',
        thermo=(NASA([200.00, 1000.00],
                     [ 4.31515149E+00, -8.47390622E-04,  1.76404323E-05,
                      -2.26762944E-08,  9.08950158E-12, -1.77067437E+04,
                       3.27373319E+00]),
                NASA([1000.00, 6000.00],
                     [ 4.57977305E+00,  4.05326003E-03, -1.29844730E-06,
                       1.98211400E-10, -1.13968792E-14, -1.80071775E+04,
                       6.64970694E-01])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.458,
                                well_depth=107.4,
                                rot_relax=3.8),
        note='T8/03')

species(name='HO2',
        atoms='H:1 O:2',
        thermo=(NASA([200.00, 1000.00],
                     [ 4.30179807E+00, -4.74912097E-03,  2.11582905E-05,
                      -2.42763914E-08,  9.29225225E-12,  2.64018485E+02,
                       3.71666220E+00]),
                NASA([1000.00, 5000.00],
                     [ 4.17228741E+00,  1.88117627E-03, -3.46277286E-07,
                       1.94657549E-11,  1.76256905E-16,  3.10206839E+01,
                       2.95767672E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.458,
                                well_depth=107.4,
                                rot_relax=1.0),
        note='T1/09')

species(name='CO',
        atoms='C:1 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 3.57953350E+00, -6.10353690E-04,  1.01681430E-06,
                       9.07005860E-10, -9.04424490E-13, -1.43440860E+04,
                       3.50840930E+00]),
                NASA([1000.00, 6000.00],
                     [ 3.04848590E+00,  1.35172810E-03, -4.85794050E-07,
                       7.88536440E-11, -4.69807460E-15, -1.42661170E+04,
                       6.01709770E+00])),
        transport=gas_transport(geom='linear',
                                diam=3.65,
                                well_depth=98.1,
                                polar=1.95,
                                rot_relax=1.8),
        note='RUS79')

species(name='CO2',
        atoms='C:1 O:2',
        thermo=(NASA([200.00, 1000.00],
                     [ 2.35681300E+00,  8.98412990E-03, -7.12206320E-06,
                       2.45730080E-09, -1.42885480E-13, -4.83719710E+04,
                       9.90090350E+00]),
                NASA([1000.00, 6000.00],
                     [ 4.63651110E+00,  2.74145690E-03, -9.95897590E-07,
                       1.60386660E-10, -9.16198570E-15, -4.90249040E+04,
                      -1.93489550E+00])),
        transport=gas_transport(geom='linear',
                                diam=3.763,
                                well_depth=244.0,
                                polar=2.65,
                                rot_relax=2.1),
        note='L7/88')

species(name='CH4',
        atoms='C:1 H:4',
        thermo=(NASA([200.00, 1000.00],
                     [ 5.14911468E+00, -1.36622009E-02,  4.91453921E-05,
                      -4.84246767E-08,  1.66603441E-11, -1.02465983E+04,
                      -4.63848842E+00]),
                NASA([1000.00, 6000.00],
                     [ 1.65326226E+00,  1.00263099E-02, -3.31661238E-06,
                       5.36483138E-10, -3.14696758E-14, -1.00095936E+04,
                       9.90506283E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.746,
                                well_depth=141.4,
                                polar=2.6,
                                rot_relax=13.0),
        note='G8/99')

species(name='CH3',
        atoms='C:1 H:3',
        thermo=(NASA([200.00, 1000.00],
                     [ 3.65717970E+00,  2.12659790E-03,  5.45838830E-06,
                      -6.61810030E-09,  2.46570740E-12,  1.64227160E+04,
                       1.67353540E+00]),
                NASA([1000.00, 6000.00],
                     [ 2.97812060E+00,  5.79785200E-03, -1.97558000E-06,
                       3.07297900E-10, -1.79174160E-14,  1.65095130E+04,
                       4.72247990E+00])),
        transport=gas_transport(geom='linear',
                                diam=3.8,
                                well_depth=144.0),
        note='IU0702')

species(name='CH2',
        atoms='C:1 H:2',
        thermo=(NASA([200.00, 1000.00],
                     [ 3.71757846E+00,  1.27391260E-03,  2.17347251E-06,
                      -3.48858500E-09,  1.65208866E-12,  4.58723866E+04,
                       1.75297945E+00]),
                NASA([1000.00, 6000.00],
                     [ 3.14631886E+00,  3.03671259E-03, -9.96474439E-07,
                       1.50483580E-10, -8.57335515E-15,  4.60412605E+04,
                       4.72341711E+00])),
        transport=gas_transport(geom='linear',
                                diam=3.8,
                                well_depth=144.0),
        note='IU3/03')

species(name='CH',
        atoms='C:1 H:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 3.48975830E+00,  3.24321600E-04, -1.68997510E-06,
                       3.16284200E-09, -1.40618030E-12,  7.06126460E+04,
                       2.08428410E+00]),
                NASA([1000.00, 6000.00],
                     [ 2.52093690E+00,  1.76536390E-03, -4.61476600E-07,
                       5.92896750E-11, -3.34745010E-15,  7.09467690E+04,
                       7.40518290E+00])),
        transport=gas_transport(geom='linear',
                                diam=2.75,
                                well_depth=80.0),
        note='IU3/03')

species(name='CH3O2',
        atoms='C:1 H:3 O:2',
        thermo=(NASA([300.00, 1374.00],
                     [ 1.97339205E+00,  1.53542340E-02, -6.37314891E-06,
                       3.19930565E-10,  2.82193915E-13,  2.54278835E+02,
                       1.69194215E+01]),
                NASA([1374.00, 5000.00],
                     [ 6.47970487E+00,  7.44401080E-03, -2.52348555E-06,
                       3.89577296E-10, -2.25182399E-14, -1.56285441E+03,
                      -8.19477074E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.626,
                                well_depth=481.8,
                                rot_relax=1.0))

species(name='CH3OH',
        atoms='C:1 H:4 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 5.65851051E+00, -1.62983419E-02,  6.91938156E-05,
                      -7.58372926E-08,  2.80427550E-11, -2.56119736E+04,
                      -8.97330508E-01]),
                NASA([1000.00, 6000.00],
                     [ 3.52726795E+00,  1.03178783E-02, -3.62892944E-06,
                       5.77448016E-10, -3.42182632E-14, -2.60028834E+04,
                       5.16758693E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.626,
                                well_depth=481.8,
                                rot_relax=1.0),
        note='T06/02')

species(name='CH3O',
        atoms='C:1 H:3 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 3.71180502E+00, -2.80463306E-03,  3.76550971E-05,
                      -4.73072089E-08,  1.86588420E-11,  1.29569760E+03,
                       6.57240864E+00]),
                NASA([1000.00, 6000.00],
                     [ 4.75779238E+00,  7.44142474E-03, -2.69705176E-06,
                       4.38090504E-10, -2.63537098E-14,  3.78111940E+02,
                      -1.96680028E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.69,
                                well_depth=417.0,
                                dipole=1.7,
                                rot_relax=2.0),
        note='IU1/03')

species(name='CH2OH',
        atoms='C:1 H:3 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 4.47834367E+00, -1.35070310E-03,  2.78484980E-05,
                      -3.64869060E-08,  1.47907450E-11, -3.50072890E+03,
                       3.30913500E+00]),
                NASA([1000.00, 6000.00],
                     [ 5.09314370E+00,  5.94761260E-03, -2.06497460E-06,
                       3.23008173E-10, -1.88125902E-14, -4.03409640E+03,
                      -1.84691493E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.69,
                                well_depth=417.0,
                                dipole=1.7,
                                rot_relax=2.0),
        note='IU2/03')

species(name='CH2O',
        atoms='C:1 H:2 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 4.79372312E+00, -9.90833322E-03,  3.73219990E-05,
                      -3.79285237E-08,  1.31772641E-11, -1.43791953E+04,
                       6.02798058E-01]),
                NASA([1000.00, 6000.00],
                     [ 3.16952665E+00,  6.19320560E-03, -2.25056366E-06,
                       3.65975660E-10, -2.20149458E-14, -1.45486831E+04,
                       6.04207898E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.59,
                                well_depth=498.0,
                                rot_relax=2.0),
        note='T5/11')

species(name='HCO',
        atoms='C:1 H:1 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 4.23754610E+00, -3.32075257E-03,  1.40030264E-05,
                      -1.34239995E-08,  4.37416208E-12,  3.87241185E+03,
                       3.30834869E+00]),
                NASA([1000.00, 6000.00],
                     [ 3.92001542E+00,  2.52279324E-03, -6.71004164E-07,
                       1.05615948E-10, -7.43798261E-15,  3.65342928E+03,
                       3.58077056E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.59,
                                well_depth=498.0),
        note='T5/03')

species(name='C2H5',
        atoms='C:2 H:5',
        thermo=(NASA([300.00, 1387.00],
                     [ 1.32730217E+00,  1.76656753E-02, -6.14926558E-06,
                      -3.01143466E-10,  4.38617775E-13,  1.34284028E+04,
                       1.71789216E+01]),
                NASA([1387.00, 5000.00],
                     [ 5.88784390E+00,  1.03076793E-02, -3.46844396E-06,
                       5.32499257E-10, -3.06512651E-14,  1.15065499E+04,
                      -8.49651771E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=4.35,
                                well_depth=247.5,
                                rot_relax=1.5),
        note='8/4/4THERM')

species(name='C2H4',
        atoms='C:2 H:4',
        thermo=(NASA([300.00, 1392.00],
                     [ 4.81118223E-01,  1.83778060E-02, -9.99633565E-06,
                       2.73211039E-09, -3.01837289E-13,  5.44386648E+03,
                       1.85867157E+01]),
                NASA([1392.00, 5000.00],
                     [ 5.07061289E+00,  9.11140768E-03, -3.10506692E-06,
                       4.80733851E-10, -2.78321396E-14,  3.66391217E+03,
                      -6.64501414E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.496,
                                well_depth=238.4,
                                rot_relax=1.5),
        note='8/12/15')

species(name='C2H3',
        atoms='C:2 H:3',
        thermo=(NASA([300.00, 1400.00],
                     [ 1.25545094E+00,  1.57481597E-02, -1.12218328E-05,
                       4.50915682E-09, -7.74861577E-13,  3.47435574E+04,
                       1.69664043E+01]),
                NASA([1400.00, 5000.00],
                     [ 4.99675415E+00,  6.55838271E-03, -2.20921909E-06,
                       3.39300272E-10, -1.95316926E-14,  3.34604382E+04,
                      -3.01451097E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.721,
                                well_depth=265.3,
                                rot_relax=1.0),
        note='8/12/15')

species(name='C2H2',
        atoms='C:2 H:2',
        thermo=(NASA([200.00, 1000.00],
                     [ 8.08679682E-01,  2.33615762E-02, -3.55172234E-05,
                       2.80152958E-08, -8.50075165E-12,  2.64289808E+04,
                       1.39396761E+01]),
                NASA([1000.00, 6000.00],
                     [ 4.65878489E+00,  4.88396667E-03, -1.60828888E-06,
                       2.46974544E-10, -1.38605959E-14,  2.57594042E+04,
                      -3.99838194E+00])),
        transport=gas_transport(geom='linear',
                                diam=3.721,
                                well_depth=265.3,
                                rot_relax=2.5),
        note='G1/91')

species(name='CH3CO',
        atoms='C:2 H:3 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 4.03587050E+00,  8.77294870E-04,  3.07100100E-05,
                      -3.92475650E-08,  1.52968690E-11, -2.68207380E+03,
                       7.86176820E+00]),
                NASA([1000.00, 6000.00],
                     [ 5.31371650E+00,  9.17377930E-03, -3.32203860E-06,
                       5.39474560E-10, -3.24523680E-14, -3.64504140E+03,
                      -1.67575580E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.97,
                                well_depth=436.0,
                                rot_relax=2.0),
        note='IU2/03')

species(name='CH2CO',
        atoms='C:2 H:2 O:1',
        thermo=(NASA([300.00, 1000.00],
                     [ 1.81422511E+00,  1.99008590E-02, -2.21416008E-05,
                       1.45028521E-08, -3.98877068E-12, -7.05394926E+03,
                       1.36079359E+01]),
                NASA([1000.00, 5000.00],
                     [ 5.35869367E+00,  6.95641586E-03, -2.64802637E-06,
                       4.65067592E-10, -3.08641820E-14, -7.90294013E+03,
                      -3.98525731E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.97,
                                well_depth=436.0,
                                rot_relax=2.0))

species(name='HCCO',
        atoms='C:2 H:1 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 1.87607969E+00,  2.21205418E-02, -3.58869325E-05,
                       3.05402541E-08, -1.01281069E-11,  2.01633840E+04,
                       1.36968290E+01]),
                NASA([1000.00, 6000.00],
                     [ 5.91479333E+00,  3.71408730E-03, -1.30137010E-06,
                       2.06473345E-10, -1.21476759E-14,  1.93596301E+04,
                      -5.50567269E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=2.5,
                                well_depth=150.0,
                                rot_relax=1.0),
        note='T4/09')

species(name='IC3H7',
        atoms='C:3 H:7',
        thermo=(NASA([298.00, 1000.00],
                     [-8.97467137E-01,  4.15744022E-02, -4.94778349E-05,
                       4.56493655E-08, -1.79085437E-11,  9.93950407E+03,
                       2.92641758E+01]),
                NASA([1000.00, 6000.00],
                     [ 6.70775549E+00,  1.74048076E-02, -6.07615926E-06,
                       9.60084351E-10, -5.65656490E-14,  7.55377821E+03,
                      -1.03686516E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=4.81,
                                well_depth=303.4,
                                rot_relax=1.0),
        note='8/12/15')

species(name='C3H6',
        atoms='C:3 H:6',
        thermo=(NASA([298.00, 1000.00],
                     [-1.54606737E+00,  4.36553128E-02, -5.61392417E-05,
                       4.98421927E-08, -1.84798923E-11,  2.07056233E+03,
                       2.99232495E+01]),
                NASA([1000.00, 6000.00],
                     [ 6.59032304E+00,  1.52592866E-02, -5.30369441E-06,
                       8.35510888E-10, -4.91215549E-14, -2.47481113E+02,
                      -1.15748238E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=4.14,
                                well_depth=307.8,
                                rot_relax=1.0),
        note='8/12/15')

species(name='C3H5-A',
        atoms='C:3 H:5',
        thermo=(NASA([298.00, 1000.00],
                     [-3.32899442E+00,  5.38423469E-02, -7.65500752E-05,
                       6.35512285E-08, -2.14283003E-11,  2.03420628E+04,
                       3.68038362E+01]),
                NASA([1000.00, 6000.00],
                     [ 7.37604097E+00,  1.23449782E-02, -4.26463882E-06,
                       6.69045835E-10, -3.92202554E-14,  1.77332960E+04,
                      -1.61758204E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=4.22,
                                well_depth=316.0,
                                rot_relax=1.0),
        note='8/12/15')

species(name='C4H8-1',
        atoms='C:4 H:8',
        thermo=(NASA([300.00, 1388.00],
                     [ 1.62599556E-01,  4.01052746E-02, -2.18038592E-05,
                       5.47070727E-09, -4.54073315E-13, -1.65402601E+03,
                       2.48169258E+01]),
                NASA([1388.00, 5000.00],
                     [ 1.10189295E+01,  1.82714177E-02, -6.21801907E-06,
                       9.62038611E-10, -5.56791341E-14, -5.80998818E+03,
                      -3.47942287E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=4.65,
                                well_depth=355.0,
                                rot_relax=1.0))

species(name='NC7H16',
        atoms='C:7 H:16',
        thermo=(NASA([300.00, 1395.00],
                     [-9.08407323E-01,  8.52753530E-02, -5.25668671E-05,
                       1.62954250E-08, -2.01050130E-12, -2.57434808E+04,
                       3.38295611E+01]),
                NASA([1395.00, 5000.00],
                     [ 2.25012314E+01,  3.46122447E-02, -1.18043982E-05,
                       1.82894500E-09, -1.05955678E-13, -3.43062239E+04,
                      -9.33711818E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.253,
                                well_depth=459.6,
                                rot_relax=1.0))

species(name='NC7H15',
        atoms='C:7 H:15',
        thermo=(NASA([300.00, 1396.00],
                     [ 3.97035978E-01,  7.41511374E-02, -3.83235778E-05,
                       7.74076842E-09, -1.21846705E-13, -2.61270661E+03,
                       3.19805516E+01]),
                NASA([1396.00, 5000.00],
                     [ 2.14174224E+01,  3.28392073E-02, -1.11628188E-05,
                       1.72585155E-09, -9.98390142E-14, -1.06455467E+04,
                      -8.35962465E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.168,
                                well_depth=437.3,
                                rot_relax=1.0))

species(name='NC7H14',
        atoms='C:7 H:14',
        thermo=(NASA([300.00, 1390.00],
                     [-1.16533279E+00,  7.90439806E-02, -4.96101666E-05,
                       1.58569009E-08, -2.05346433E-12, -1.17362359E+04,
                       3.59871070E+01]),
                NASA([1390.00, 5000.00],
                     [ 2.06192047E+01,  3.14852991E-02, -1.07162057E-05,
                       1.65827662E-09, -9.59911785E-14, -1.96713162E+04,
                      -8.22519387E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.173,
                                well_depth=457.8,
                                dipole=0.3,
                                rot_relax=1.0),
        note='7/19/0THERM')

species(name='NC7H15OO',
        atoms='C:7 H:15 O:2',
        thermo=(NASA([300.00, 1399.00],
                     [ 1.20198260E+00,  9.33836346E-02, -6.50845852E-05,
                       2.35152589E-08, -3.47595547E-12, -2.13315851E+04,
                       2.85195439E+01]),
                NASA([1399.00, 5000.00],
                     [ 2.72644843E+01,  3.26945656E-02, -1.11450170E-05,
                       1.72632915E-09, -9.99959530E-14, -3.03857809E+04,
                      -1.11491892E+02])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.317,
                                well_depth=561.0,
                                dipole=1.7,
                                rot_relax=1.0))

species(name='NC7H14OOH',
        atoms='C:7 H:15 O:2',
        thermo=(NASA([300.00, 1400.00],
                     [ 1.28356907E+00,  9.44955667E-02, -6.71910982E-05,
                       2.46830552E-08, -3.69644605E-12, -1.34221407E+04,
                       2.98300713E+01]),
                NASA([1400.00, 5000.00],
                     [ 2.79788938E+01,  3.17340951E-02, -1.08300553E-05,
                       1.67892063E-09, -9.73081404E-14, -2.26191550E+04,
                      -1.13340193E+02])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.317,
                                well_depth=561.0,
                                dipole=1.7,
                                rot_relax=1.0))

species(name='OONC7H14OOH',
        atoms='C:7 H:15 O:4',
        thermo=(NASA([300.00, 1394.00],
                     [ 2.32043086E+00,  1.02080359E-01, -6.80665886E-05,
                       2.17353894E-08, -2.61149960E-12, -3.13880160E+04,
                       2.90263218E+01]),
                NASA([1394.00, 5000.00],
                     [ 3.39461015E+01,  3.20348143E-02, -1.10936268E-05,
                       1.73715155E-09, -1.01404253E-13, -4.26242723E+04,
                      -1.41965954E+02])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.436,
                                well_depth=677.149))

species(name='NC7KET',
        atoms='C:7 H:14 O:3',
        thermo=(NASA([300.00, 1387.00],
                     [-4.64885680E-01,  1.03357179E-01, -7.61139823E-05,
                       2.78751565E-08, -4.03730693E-12, -4.99658596E+04,
                       3.94918604E+01]),
                NASA([1387.00, 5000.00],
                     [ 3.13654946E+01,  2.83825370E-02, -9.59763655E-06,
                       1.48080243E-09, -8.56069968E-14, -6.07950743E+04,
                      -1.30969387E+02])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.506,
                                well_depth=581.3,
                                dipole=2.0,
                                rot_relax=1.0))

species(name='NC5H11CO',
        atoms='C:6 H:11 O:1',
        thermo=(NASA([300.00, 1387.00],
                     [ 2.03899694E+00,  5.97834497E-02, -3.08487256E-05,
                       5.75699235E-09,  8.35477271E-14, -1.45087642E+04,
                       2.30358058E+01]),
                NASA([1387.00, 5000.00],
                     [ 2.00712533E+01,  2.47109029E-02, -8.46937882E-06,
                       1.31698154E-09, -7.65012214E-14, -2.14161547E+04,
                      -7.62093348E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.009,
                                well_depth=498.6,
                                dipole=2.0,
                                rot_relax=1.0))

species(name='IC8H18',
        atoms='C:8 H:18',
        thermo=(NASA([300.00, 1375.00],
                     [-2.32010300E+00,  9.94421827E-02, -5.50646625E-05,
                       1.24524269E-08, -5.63066800E-13, -3.00098387E+04,
                       3.70060008E+01]),
                NASA([1375.00, 5000.00],
                     [ 2.89836767E+01,  3.73559123E-02, -1.29897715E-05,
                       2.03973991E-09, -1.19299976E-13, -4.19523072E+04,
                      -1.34980537E+02])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.414,
                                well_depth=458.5,
                                rot_relax=1.0),
        note='4/9/16')

species(name='C8H17',
        atoms='C:8 H:17',
        thermo=(NASA([300.00, 1375.00],
                     [-1.98100191E+00,  9.60814588E-02, -5.40979109E-05,
                       1.26600048E-08, -6.77574373E-13, -5.68762686E+03,
                       3.87993547E+01]),
                NASA([1375.00, 5000.00],
                     [ 2.84356308E+01,  3.52691727E-02, -1.22693107E-05,
                       1.92723570E-09, -1.12748013E-13, -1.72341299E+04,
                      -1.28126198E+02])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.414,
                                well_depth=458.5,
                                rot_relax=1.0),
        note='4/17/16THERM')

species(name='C8H16',
        atoms='C:8 H:16',
        thermo=(NASA([300.00, 1397.00],
                     [-2.76918691E+00,  9.93990701E-02, -6.83906734E-05,
                       2.38396065E-08, -3.31639651E-12, -1.64257106E+04,
                       3.88970353E+01]),
                NASA([1397.00, 5000.00],
                     [ 2.56705029E+01,  3.36855956E-02, -1.13266491E-05,
                       1.73907170E-09, -1.00139465E-13, -2.62708423E+04,
                      -1.13924701E+02])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.44,
                                well_depth=485.6,
                                dipole=0.3,
                                rot_relax=1.0),
        note='4/24/16THERM')

species(name='C8H17O2',
        atoms='C:8 H:17 O:2',
        thermo=(NASA([300.00, 1376.00],
                     [-2.17657327E-01,  1.04171553E-01, -6.11938687E-05,
                       1.56006304E-08, -1.16839582E-12, -2.42259505E+04,
                       3.40440351E+01]),
                NASA([1376.00, 5000.00],
                     [ 3.34098292E+01,  3.59420358E-02, -1.26456380E-05,
                       2.00101690E-09, -1.17653224E-13, -3.69143682E+04,
                      -1.50187273E+02])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.506,
                                well_depth=581.3,
                                dipole=2.0,
                                rot_relax=1.0),
        note='4/11/16')

species(name='C8H16OOH',
        atoms='C:8 H:17 O:2',
        thermo=(NASA([300.00, 1379.00],
                     [-8.48379668E-01,  1.07744052E-01, -6.71459544E-05,
                       1.92996608E-08, -1.95634286E-12, -1.65617081E+04,
                       3.94028041E+01]),
                NASA([1379.00, 5000.00],
                     [ 3.34113120E+01,  3.56413407E-02, -1.24753351E-05,
                       1.96747508E-09, -1.15417876E-13, -2.92045554E+04,
                      -1.47330594E+02])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.506,
                                well_depth=581.3,
                                dipole=2.0,
                                rot_relax=1.0),
        note='16THERM')

species(name='C8H16OOH-O2',
        atoms='C:8 H:17 O:4',
        thermo=(NASA([300.00, 1378.00],
                     [ 9.74524953E-01,  1.15449803E-01, -7.35282935E-05,
                       2.16812646E-08, -2.30117546E-12, -3.43510688E+04,
                       3.43956598E+01]),
                NASA([1378.00, 5000.00],
                     [ 3.84821294E+01,  3.60972499E-02, -1.27491745E-05,
                       2.02254980E-09, -1.19129555E-13, -4.81559571E+04,
                      -1.69902551E+02])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.506,
                                well_depth=581.3,
                                dipole=2.0,
                                rot_relax=1.0),
        note='16THERM')

species(name='IC8KET',
        atoms='C:8 H:16 O:3',
        thermo=(NASA([300.00, 1397.00],
                     [-1.58674451E-01,  1.11893828E-01, -8.31304602E-05,
                       3.24533905E-08, -5.22031842E-12, -5.16412602E+04,
                       3.71969282E+01]),
                NASA([1397.00, 5000.00],
                     [ 3.11021857E+01,  3.64590170E-02, -1.24943176E-05,
                       1.94223767E-09, -1.12782039E-13, -6.22798780E+04,
                      -1.29876285E+02])),
        transport=gas_transport(geom='nonlinear',
                                diam=6.506,
                                well_depth=581.3,
                                dipole=2.0,
                                rot_relax=1.0),
        note='4/23/16THERM')

species(name='C6H5CH3',
        atoms='C:7 H:8',
        thermo=(NASA([200.00, 1000.00],
                     [-2.43395338E+00,  5.52665386E-02, -1.43012515E-05,
                      -1.34211403E-08,  6.31647638E-12,  4.43334751E+03,
                       3.66431988E+01]),
                NASA([1000.00, 6000.00],
                     [ 1.29400340E+01,  2.66912870E-02, -9.68385050E-06,
                       1.57386290E-09, -9.46636010E-14, -6.58670553E+02,
                      -4.66855420E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=5.68,
                                well_depth=495.3,
                                dipole=0.375,
                                polar=12.3,
                                rot_relax=1.0),
        note='l6/87')

species(name='C6H5CH2',
        atoms='C:7 H:7',
        thermo=(NASA([250.00, 1000.00],
                     [-5.82826786E+00,  8.66126552E-02, -9.21076288E-05,
                       6.01075277E-08, -1.82042779E-11,  2.36090846E+04,
                       4.92594176E+01]),
                NASA([1000.00, 6000.00],
                     [ 1.47230520E+01,  2.30342440E-02, -8.48473590E-06,
                       1.39169620E-09, -8.42479670E-14,  1.80276246E+04,
                      -5.58951695E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=5.68,
                                well_depth=495.3,
                                dipole=0.375,
                                polar=12.3,
                                rot_relax=1.0),
        note='iu3/03')

species(name='C6H5CHO',
        atoms='C:7 H:6 O:1',
        thermo=(NASA([300.00, 1386.00],
                     [-2.60353345E+00,  6.45521810E-02, -4.65225481E-05,
                       1.75020923E-08, -2.85902517E-12, -6.09349966E+03,
                       3.95197874E+01]),
                NASA([1386.00, 5000.00],
                     [ 1.74024893E+01,  1.89508317E-02, -6.58694307E-06,
                       1.03413046E-09, -6.04793155E-14, -1.31347923E+04,
                      -6.83284224E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=5.53,
                                well_depth=622.4,
                                dipole=3.0,
                                polar=12.3,
                                rot_relax=1.0),
        note='5/16/90THERM')

species(name='C6H5',
        atoms='C:6 H:5',
        thermo=(NASA([200.00, 1000.00],
                     [-3.07054064E+00,  4.82358178E-02, -2.22615384E-05,
                      -4.12153284E-09,  4.05326297E-12,  3.98360456E+04,
                       3.85390446E+01]),
                NASA([1000.00, 6000.00],
                     [ 1.08444762E+01,  1.73212473E-02, -6.29233249E-06,
                       1.02369961E-09, -6.16216828E-14,  3.55919142E+04,
                      -3.53388751E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=5.349,
                                well_depth=412.3,
                                dipole=0.3,
                                polar=10.32,
                                rot_relax=1.0),
        note='T04/02')

species(name='C6H6',
        atoms='C:6 H:6',
        thermo=(NASA([200.00, 1000.00],
                     [-3.09552155E+00,  4.89667572E-02, -1.53120946E-05,
                      -1.12368522E-08,  6.10448405E-12,  8.86981257E+03,
                       3.61793947E+01]),
                NASA([1000.00, 6000.00],
                     [ 1.10809576E+01,  2.07176746E-02, -7.52145991E-06,
                       1.22320984E-09, -7.36091279E-14,  4.34159966E+03,
                      -4.00033193E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=5.349,
                                well_depth=412.3,
                                polar=10.32,
                                rot_relax=1.0),
        note='G6/01')

species(name='C6H5CO',
        atoms='C:7 H:5 O:1',
        thermo=(NASA([300.00, 1396.00],
                     [-1.99760308E+00,  6.73502233E-02, -5.83626802E-05,
                       2.66387303E-08, -5.06805017E-12,  1.02416800E+04,
                       3.48678620E+01]),
                NASA([1396.00, 5000.00],
                     [ 1.79587471E+01,  1.58218495E-02, -5.48154854E-06,
                       8.58709339E-10, -5.01435299E-14,  3.79361859E+03,
                      -7.06233364E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=5.53,
                                well_depth=622.4,
                                dipole=2.0,
                                polar=12.3,
                                rot_relax=1.0))

species(name='C6H5O',
        atoms='C:6 H:5 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [-3.20361501E+00,  6.45073124E-02, -5.45387062E-05,
                       2.39900872E-08, -4.94649243E-12,  5.01985886E+03,
                       3.87526394E+01]),
                NASA([1000.00, 6000.00],
                     [ 1.37221720E+01,  1.74688771E-02, -6.35504520E-06,
                       1.03492308E-09, -6.23410504E-14,  3.14029918E+02,
                      -4.87892668E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=5.5,
                                well_depth=450.0,
                                dipole=0.7,
                                polar=10.32,
                                rot_relax=1.0),
        note='T05/02')

species(name='C5H5',
        atoms='C:5 H:5',
        thermo=(NASA([298.15, 969.35],
                     [-3.97555377E+00,  7.41370931E-02, -1.11803328E-04,
                       9.04628594E-08, -2.80999678E-11,  3.01769404E+04,
                       3.67153605E+01]),
                NASA([969.35, 3500.00],
                     [ 1.33675715E+00,  3.24793912E-02, -1.67587774E-05,
                       4.03514137E-09, -3.70739036E-13,  3.00730525E+04,
                       1.60315806E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=5.2,
                                well_depth=408.0,
                                dipole=0.419,
                                polar=8.0,
                                rot_relax=1.0),
        note='TAK0505')

species(name='C4H5-N',
        atoms='C:4 H:5',
        thermo=(NASA([300.00, 1000.00],
                     [-6.57590703E-01,  4.65379868E-02, -5.28574743E-05,
                       3.69627358E-08, -1.13120066E-11,  4.15041190E+04,
                       2.68753359E+01]),
                NASA([1000.00, 3000.00],
                     [ 9.85019780E+00,  1.07790080E-02, -1.36721250E-06,
                      -7.72005350E-10,  1.83663140E-13,  3.88469506E+04,
                      -2.59917181E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=5.1,
                                well_depth=329.0,
                                rot_relax=1.0),
        note='H6W/94')

species(name='C2H5OH',
        atoms='C:2 H:6 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 4.85869570E+00, -3.74017260E-03,  6.95553780E-05,
                      -8.86547960E-08,  3.51688350E-11, -2.99961320E+04,
                       4.80185450E+00]),
                NASA([1000.00, 6000.00],
                     [ 6.56243650E+00,  1.52042220E-02, -5.38967950E-06,
                       8.62250110E-10, -5.12897870E-14, -3.15256210E+04,
                      -9.47302020E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=4.41,
                                well_depth=470.6,
                                rot_relax=1.5),
        note='l8/88')

species(name='SC2H4OH',
        atoms='C:2 H:5 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 4.22283250E+00,  5.12174798E-03,  3.48386522E-05,
                      -4.91943637E-08,  2.01183723E-11, -8.20503939E+03,
                       8.01675700E+00]),
                NASA([1000.00, 6000.00],
                     [ 6.35842302E+00,  1.24356276E-02, -4.33096839E-06,
                       6.84530381E-10, -4.03713238E-14, -9.37900432E+03,
                      -6.05106112E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=4.41,
                                well_depth=470.6,
                                rot_relax=1.5),
        note='t10/04')

species(name='CH3CHO',
        atoms='C:2 H:4 O:1',
        thermo=(NASA([200.00, 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, 6000.00],
                     [ 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='L8/88')

species(name='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='000000')

species(name='C3H3',
        atoms='C:3 H:3',
        thermo=(NASA([200.00, 1000.00],
                     [ 1.35110873E+00,  3.27411291E-02, -4.73827407E-05,
                       3.76310220E-08, -1.18541128E-11,  4.07679941E+04,
                       1.52058598E+01]),
                NASA([1000.00, 6000.00],
                     [ 7.14221719E+00,  7.61902211E-03, -2.67460030E-06,
                       4.24914904E-10, -2.51475443E-14,  3.95709594E+04,
                      -1.25848690E+01])),
        transport=gas_transport(geom='linear',
                                diam=4.29,
                                well_depth=324.8,
                                rot_relax=1.0),
        note='T7/11')

species(name='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, 3000.00],
                     [ 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='PD5/98')

species(name='C3H8',
        atoms='C:3 H:8',
        thermo=(NASA([300.00, 1390.00],
                     [ 2.40878470E-01,  3.39548599E-02, -1.60930874E-05,
                       2.83480628E-09,  2.78195172E-14, -1.40362853E+04,
                       2.16500800E+01]),
                NASA([1390.00, 5000.00],
                     [ 9.15541310E+00,  1.72574139E-02, -5.85614868E-06,
                       9.04190155E-10, -5.22523772E-14, -1.75762439E+04,
                      -2.77418510E+01])),
        transport=gas_transport(geom='nonlinear',
                                diam=4.81,
                                well_depth=303.4,
                                rot_relax=1.0),
        note='8/12/15')

species(name='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='000000')

species(name='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='000000')

species(name='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='000000')

species(name='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='000000')

species(name='CH2CHO',
        atoms='C:2 H:3 O:1',
        thermo=(NASA([200.00, 1000.00],
                     [ 2.79502600E+00,  1.01099472E-02,  1.61750645E-05,
                      -3.10303145E-08,  1.39436139E-11,  1.62944975E+02,
                       1.23646657E+01]),
                NASA([1000.00, 6000.00],
                     [ 6.53928338E+00,  7.80238629E-03, -2.76413612E-06,
                       4.42098906E-10, -2.62954290E-14, -1.18858659E+03,
                      -8.72091393E+00])),
        transport=gas_transport(geom='nonlinear',
                                diam=3.97,
                                well_depth=436.0,
                                rot_relax=2.0),
        note='T03/10')

species(name='C2H6',
        atoms='C:2 H:6',
        thermo=(NASA([200.00, 1000.00],
                     [ 4.29142572E+00, -5.50154901E-03,  5.99438458E-05,
                      -7.08466469E-08,  2.68685836E-11, -1.15222056E+04,
                       2.66678994E+00]),
                NASA([1000.00, 6000.00],
                     [ 4.04666411E+00,  1.53538802E-02, -5.47039485E-06,
                       8.77826544E-10, -5.23167531E-14, -1.24473499E+04,
                      -9.68698313E-01])),
        transport=gas_transport(geom='nonlinear',
                                diam=4.35,
                                well_depth=247.5,
                                rot_relax=1.5),
        note='G8/88')

species(name='N2',
        atoms='N:2',
        thermo=(NASA([200.00, 1000.00],
                     [ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07,
                       2.43530612E-09, -1.40881235E-12, -1.04697628E+03,
                       2.96747038E+00]),
                NASA([1000.00, 6000.00],
                     [ 2.95257637E+00,  1.39690040E-03, -4.92631603E-07,
                       7.86010195E-11, -4.60755204E-15, -9.23948688E+02,
                       5.87188762E+00])),
        transport=gas_transport(geom='linear',
                                diam=3.621,
                                well_depth=97.53,
                                polar=1.76,
                                rot_relax=4.0),
        note='G8/02')

#-------------------------------------------------------------------------------
# Reaction data
#-------------------------------------------------------------------------------
# ***************************C3 subset reactions******************!

# Reaction 1
reaction('C3H4 + O <=> C2H4 + CO', [2.000000e+07, 1.8, 1000.0])

# Reaction 2
reaction('CH3 + C2H2 <=> C3H4 + H', [2.560000e+09, 1.1, 13643.88])

# Reaction 3
reaction('C3H4 + O <=> HCCO + CH3', [7.300000e+12, 0.0, 2250.0])

# Reaction 4
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 5
reaction('C3H3 + HO2 <=> C3H4 + O2', [2.500000e+12, 0.0, 0.0])

# Reaction 6
reaction('C3H4 + OH <=> C3H3 + H2O', [5.300000e+06, 2.0, 2000.0])

# Reaction 7
reaction('C3H3 + O2 <=> CH2CO + HCO', [3.000000e+10, 0.0, 2868.07])

# Reaction 8
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 9
reaction('C3H5 + H <=> C3H4 + H2', [1.800000e+13, 0.0, 0.0])

# Reaction 10
reaction('C3H5 + O2 <=> C3H4 + HO2', [4.990000e+15, -1.4, 22428.06])

# Reaction 11
reaction('C3H5 + CH3 <=> C3H4 + CH4', [3.000000e+12, -0.32, -130.98])

# Reaction 12
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 13
reaction('C3H5 + OH <=> C3H4 + H2O', [6.000000e+12, 0.0, 0.0])

# Reaction 14
reaction('C3H3 + HCO <=> C3H4 + CO', [2.500000e+13, 0.0, 0.0])

# Reaction 15
reaction('C3H3 + HO2 <=> OH + CO + C2H3', [8.000000e+11, 0.0, 0.0])

# Reaction 16
reaction('C3H4 + O2 <=> CH3 + HCO + CO', [4.000000e+14, 0.0, 41826.0])

# Reaction 17
reaction('C3H6 + O <=> C2H5 + HCO', [3.500000e+07, 1.65, -972.75])

# Reaction 18
reaction('C3H6 + OH <=> C3H5 + H2O', [3.100000e+06, 2.0, -298.28])

# Reaction 19
reaction('C3H6 + O <=> CH2CO + CH3 + H', [1.200000e+08, 1.65, 327.44])

# Reaction 20
reaction('C3H6 + H <=> C3H5 + H2', [1.700000e+05, 2.5, 2492.83])

# Reaction 21
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 22
reaction('C3H5 + HO2 <=> C3H6 + O2', [2.660000e+12, 0.0, 0.0])

# Reaction 23
reaction('C3H5 + HO2 <=> OH + C2H3 + CH2O', [3.000000e+12, 0.0, 0.0])

# Reaction 24
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 25
reaction('C3H6 + H <=> C2H4 + CH3', [1.600000e+22, -2.39, 11185.47])

# Reaction 26
reaction('CH3 + C2H3 <=> C3H5 + H', [1.500000e+24, -2.83, 18618.55])

# Reaction 27
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 28
reaction('C3H8 + O2 <=> I-C3H7 + HO2', [4.000000e+13, 0.0, 47500.0])

# Reaction 29
reaction('C3H8 + O2 <=> N-C3H7 + HO2', [4.000000e+13, 0.0, 50932.12])

# Reaction 30
reaction('C3H8 + H <=> I-C3H7 + H2', [1.300000e+06, 2.4, 4471.08])

# Reaction 31
reaction('C3H8 + H <=> N-C3H7 + H2', [1.330000e+06, 2.54, 6761.47])

# Reaction 32
reaction('C3H8 + O <=> I-C3H7 + OH', [4.760000e+04, 2.71, 2107.31])

# Reaction 33
reaction('C3H8 + O <=> N-C3H7 + OH', [1.900000e+05, 2.68, 3718.45])

# Reaction 34
reaction('C3H8 + OH <=> N-C3H7 + H2O', [1.000000e+10, 1.0, 1599.9])

# Reaction 35
reaction('C3H8 + OH <=> I-C3H7 + H2O', [2.000000e+07, -1.6, -99.9])

# Reaction 36
reaction('C3H8 + HO2 <=> I-C3H7 + H2O2', [9.640000e+03, 2.6, 13917.3])

# Reaction 37
reaction('C3H8 + HO2 <=> N-C3H7 + H2O2', [4.760000e+04, 2.55, 16491.4])

# Reaction 38
reaction('I-C3H7 + C3H8 <=> N-C3H7 + C3H8', [8.400000e-03, 4.2, 8675.91])

# Reaction 39
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 40
reaction('I-C3H7 + O2 <=> C3H6 + HO2', [1.300000e+11, 0.0, 0.0])

# Reaction 41
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 42
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 43
reaction('N-C3H7 + O2 <=> C3H6 + HO2', [3.500000e+16, -1.6, 3500.0])

# Reaction 44
reaction('N-C3H7 + O2 <=> C3H6OOH', [2.000000e+12, 0.0, 0.0])

# Reaction 45
reaction('C3H6OOH <=> C3H6 + HO2', [2.500000e+35, -8.3, 22000.0])

# Reaction 46
reaction('C3H6OOH + O2 <=> OC3H5OOH + OH', [1.500000e+08, 0.0, -7000.0])

# Reaction 47
reaction('OC3H5OOH <=> CH2CHO + CH2O + OH', [1.000000e+15, 0.0, 43000.0])
# toluene
# C6H5CH2+HO2=>C6H5CHO+H+OH	       2.500E+14    0.00        0.0 !test

# Reaction 48
reaction('C6H5CH3 + OH <=> C6H5CH2 + H2O', [7.700000e+04, 1.39, -602.0])
# 1.77E+05	2.39E+00	-6.02E+02 tuned
# C6H5CH3+HO2<=>C6H5CH2+H2O2	0.77E+05	2.39E+00	2.03E+04
# Test_11 by Yang Li-----------------------------------------------------------------------------------!
# C6H5CH3+O2<=>C6H5CH2+HO2	3.49E+09	2.00E+00	4.0E+04	!tuned
# Test_201 by Yang Li-----------------------------------------------------------------------------------!
# C6H5CH3+O2<=>C6H5CH2+HO2        1E+09        2.00E+00        4.0E+04

# Reaction 49
reaction('C6H5CH3 + O2 <=> C6H5CH2 + HO2', [1.500000e+06, 2.0, 30000.0])
# Test_201 by Yang Li-----------------------------------------------------------------------------------!
# Test_11 by Yang Li-----------------------------------------------------------------------------------!
# For Stiffness by Yang Li
# C6H5CH2+OH<=>C6H5CHO+H2	2.11E+19	1.00E+00	00E+00    !changed to OH from O

# Reaction 50
reaction('C6H5CH2 + OH <=> C6H5CHO + H2', [3.000000e+14, 0.0, 0.0])
# changed to OH from O
# For Stiffness by Yang Li
# C6H5CH2+HO2<=>C6H5CHO+H2O	2.11E+19	0.00E+00	00E+00 !added

# Reaction 51
reaction('C6H5CH2 + HO2 <=> C6H5CHO + H2O', [3.000000e+14, 0.0, 0.0])
# added

# Reaction 52
reaction('C6H5CH2 + O <=> C6H5CHO + H', [2.110000e+15, 0.0, 0.0])

# Reaction 53
reaction('C6H5CH2 + O <=> C6H5 + CH2O', [5.950000e+13, 0.0, 0.0])
# C6H5CH2+OH<=>C6H5+CH2OH	5.95E+17	0.00E+00	0.00E+00
# C6H5CH2+HO2<=>C6H5OH+CH2O	5.95E+17	0.00E+00	0.00E+00

# Reaction 54
falloff_reaction('C6H5CH3 (+ M) <=> C6H5CH2 + H (+ M)',
                 kf=[2.780000e+15, 0.17, 91200.0],
                 kf0=[1.000000e+98, -22.9, 99900.0],
                 falloff=Troe(A=0.0655, T3=15.1, T1=10000000000.0, T2=76000000.0))

# Reaction 55
falloff_reaction('C6H5CH3 (+ M) <=> C6H5 + CH3 (+ M)',
                 kf=[1.950000e+27, -3.16, 107000.0],
                 kf0=[1.000000e+98, -23.0, 122000.0],
                 falloff=Troe(A=0.705, T3=10000000000.0, T1=460.0, T2=8210000000.0))

# Reaction 56
reaction('C6H5CH3 + H <=> C6H6 + CH3', [9.490000e+05, 2.0, 944.0])
# 9.49E+05	2.00E+00	9.44E+02

# Reaction 57
reaction('C6H5CHO + H <=> C6H5CO + H2', [1.310000e+05, 2.58, 1220.0])
# Test_61 by Yang Li-----------------------------------------------------------------------------------!
# C6H5CHO+OH<=>C6H5CO+H2O	1.35E+13	0	-619

# Reaction 58
reaction('C6H5CHO + OH <=> C6H5CO + H2O', [3.370000e+12, 0.0, -619.0])
# Test_61 by Yang Li-----------------------------------------------------------------------------------!

# Reaction 59
reaction('C6H5 + CO <=> C6H5CO', [1.700000e+12, 0.63, 16900.0])

# Reaction 60
falloff_reaction('C6H5 + H (+ M) <=> C6H6 (+ M)',
                 kf=[1.000000e+16, 0.0, 0.0],
                 kf0=[6.600000e+77, -16.3, 7000.0],
                 efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
                 falloff=Troe(A=1.0, T3=0.1, T1=585.0, T2=6110.0))
# tuned

# Reaction 61
reaction('C6H6 + H <=> C6H5 + H2', [2.500000e+14, 0.0, 16000.0])

# Reaction 62
reaction('C6H6 + O <=> C6H5 + OH', [2.000000e+13, 0.0, 14700.0])

# Reaction 63
reaction('C6H6 + OH <=> C6H5 + H2O', [1.200000e+00, 4.1, -301.0])

# Reaction 64
reaction('C6H5 + O2 <=> C6H5O + O', [6.000000e+15, 0.0, 11200.0])
# tuned

# Reaction 65
reaction('C6H5O <=> CO + C5H5', [2.000000e+13, 0.0, 35000.0])
# tuned

# Reaction 66
reaction('C5H5 + O <=> C4H5-N + CO', [3.200000e+13, -0.17, 440.0])

# Reaction 67
pdep_arrhenius('C2H3 + C2H2 <=> C4H5-N',
               [(0.0132, 'atm'), 1.100000e+31, -7.14, 5600.0],
               [(0.0263, 'atm'), 1.100000e+32, -7.33, 6200.0],
               [(0.12, 'atm'), 2.400000e+31, -6.95, 5600.0],
               [(1.0, 'atm'), 9.300000e+38, -8.76, 12000.0],
               [(10.0, 'atm'), 8.100000e+37, -8.09, 13400.0])
# nC7 reduced
# Test_43 by Yang Li-----------------------------------------------------------------------------------!
# NC7H16+O2<=>NC7H15+HO2		9.50E+13	0	50424.099
# REV	/ 6.000E+11 0 1172.53/

# Reaction 68
reaction('NC7H16 + O2 => NC7H15 + HO2', [9.000000e+13, 0.0, 50424.099])

# Reaction 69
reaction('NC7H15 + HO2 => NC7H16 + O2', [6.000000e+11, 0.0, 1172.53])
# Test_43 by Yang Li-----------------------------------------------------------------------------------!

# Reaction 70
reaction('NC7H16 + OH => NC7H15 + H2O', [1.000000e+14, 0.0, 2906.981])
# REV	/ 7.00E+12	0 22824.669/

# Reaction 71
reaction('NC7H16 + HO2 => NC7H15 + H2O2', [6.000000e+12, 0.0, 19534.197])
# REV	/ 6.00E+12	0 8800.42/

# Reaction 72
reaction('NC7H15 + O2 => NC7H15OO', [9.000000e+12, 0.0, 0.0])

# Reaction 73
reaction('NC7H15OO => NC7H15 + O2', [1.250000e+15, 0.0, 33510.8])
# Test_43 by Yang Li-----------------------------------------------------------------------------------!
# NC7H15OO<=>NC7H14OOH			1.56E+12	0	21350.315	!AC 1.2e11
# !REV	/ 1.000E+11 0 11000/

# Reaction 74
reaction('NC7H15OO <=> NC7H14OOH', [1.200000e+11, 0.0, 21350.315])
# REV	/ 1.000E+11 0 11000/
# Test_43 by Yang Li-----------------------------------------------------------------------------------!
# Test_43 by Yang Li-----------------------------------------------------------------------------------!
# NC7H14OOH+O2=OONC7H14OOH    	8.0E+13	0	0	!AC 10e12
# REV	/ 4.44E+10 0 22957.798/

# Reaction 75
reaction('NC7H14OOH + O2 => OONC7H14OOH', [1.000000e+13, 0.0, 0.0])

# Reaction 76
reaction('OONC7H14OOH => NC7H14OOH + O2', [4.440000e+10, 0.0, 22957.798])
# Test_43 by Yang Li-----------------------------------------------------------------------------------!

# Reaction 77
reaction('OONC7H14OOH => NC7KET + OH', [2.000000e+11, 0.0, 18345.971])
# Test_43 by Yang Li-----------------------------------------------------------------------------------!
# NC7KET=>OH+CH2O+NC5H11CO		3.6E+16	0	3.90E+04	!AC was 0.4e16

# Reaction 78
reaction('NC7KET => OH + CH2O + NC5H11CO', [4.000000e+15, 0.0, 39000.0])
# Test_43 by Yang Li-----------------------------------------------------------------------------------!

# Reaction 79
reaction('NC5H11CO + O2 => IC3H7 + C2H3 + CO + HO2', [3.160000e+13, 0.0, 10000.0])
# Test_43 by Yang Li-----------------------------------------------------------------------------------!
# NC7H15OO=NC7H14+HO2			1.08E+13		0	2.80E+04
# !REV	/ 14.00E+09 0 7.52E+03/
# !PLOG /20 5.4E+12	0	2.80E+04 /
# !PLOG /40 5.4E+12		0	2.80E+04 /
# Test_160 by Yang Li-----------------------------------------------------------------------------------!
# NC7H15OO=NC7H14+HO2              5.4E+12       0    2.80E+04
# !REV / 14.00E+09 0 7.52E+03/
# !PLOG /20 5.4E+12  0    2.80E+04 /
# !PLOG /40 5.4E+12       0    2.80E+04 /

# Reaction 80
reaction('NC7H15OO <=> NC7H14 + HO2', [2.800000e+12, 0.0, 28000.0])
# REV / 14.00E+09 0 7.52E+03/
# PLOG /20 5.4E+12  0    2.80E+04 /
# PLOG /40 5.4E+12       0    2.80E+04 /
# Test_160 by Yang Li-----------------------------------------------------------------------------------!
# Test_43 by Yang Li-----------------------------------------------------------------------------------!

# Reaction 81
reaction('NC7H14 + O2 => C3H6 + C2H5 + CH2O + HCO', [3.160000e+13, 0.0, 10000.0])
# Test_158 by Yang Li-----------------------------------------------------------------------------------!
# NC7H15=>C3H6+C2H5+C2H4		1.20E+11	0	28728.046

# Reaction 82
reaction('NC7H15 => C3H6 + C2H5 + C2H4', [5.000000e+08, 0.0, 10000.0])
# Test_158 by Yang Li-----------------------------------------------------------------------------------!
# IC8 reduced

# Reaction 83
reaction('IC8H18 + HO2 => C8H17 + H2O2', [5.000000e+13, 0.0, 18740.0])

# Reaction 84
reaction('C8H17 + H2O2 => IC8H18 + HO2', [5.000000e+12, 0.0, 10400.0])
# 2.5e13	0		18.74e3 !AC 3e13

# Reaction 85
reaction('IC8H18 + O2 => C8H17 + HO2', [1.000000e+14, 0.0, 50271.0])

# Reaction 86
reaction('C8H17 + HO2 => IC8H18 + O2', [2.000000e+12, 0.0, 1475.0])

# Reaction 87
reaction('IC8H18 + OH => C8H17 + H2O', [1.460000e+08, 2.03, 0.0])

# Reaction 88
reaction('C8H17 + H2O => IC8H18 + OH', [5.000000e+15, 0.0, 25650.0])
# AC was 16.26e6
# Test_105 by Yang Li-----------------------------------------------------------------------------------!Based on 95
# C8H17=>IC3H7+C3H6+C2H4	      	1E+18 -1.27  		29700.0

# Reaction 89
reaction('C8H17 => IC3H7 + C3H6 + C2H4', [3.000000e+13, -1.27, 10000.0])
# Test_105 by Yang Li-----------------------------------------------------------------------------------!

# Reaction 90
reaction('C8H17 + O2 => C8H17O2', [2.500000e+12, 0.0, 465.0])

# Reaction 91
reaction('C8H17O2 => C8H17 + O2', [2.500000e+15, 0.0, 31300.0])
# For Stiffness by Yang Li
# C8H17O2<=>C8H16OOH  				2.86E+11	1.23		2.2E+04

# Reaction 92
reaction('C8H17O2 => C8H16OOH', [2.860000e+10, 1.23, 22000.0])

# Reaction 93
reaction('C8H16OOH => C8H17O2', [1.372338e+08, 1.2849540893983, 6835.5605796388])
# Test_3 by Yang Li-----------------------------------------------------------------------------------!
# C8H17O2<=>C8H16+HO2 	       		2.9E+14   0.00   	2.8056E+04
# PLOG /10 5.69e+14 0 2.6056e+04 /   !AC 0.80e14
# PLOG /20 2.09e+14 0 2.6056e+04 /    !AC 2.0e14
# PLOG /40 2.92e+14 0 2.6056e+04 / !AC 3.5e14
# PLOG /100 4.44e+14 0 2.6056e+04 /  !AC 8.0e14

# Reaction 94
pdep_arrhenius('C8H17O2 <=> C8H16 + HO2',
               [(10.0, 'atm'), 2.000000e+14, 0.0, 26056.0],
               [(20.0, 'atm'), 2.500000e+14, 0.0, 26056.0],
               [(40.0, 'atm'), 3.500000e+14, 0.0, 26056.0])
# Test_3 by Yang Li-----------------------------------------------------------------------------------!
# For Stiffness by Yang Li
# C8H16OOH+O2<=>C8H16OOH-O2			8.00E+14		0		0
# REV/7.14E+14 0 3.39E+04/

# Reaction 95
reaction('C8H16OOH + O2 => C8H16OOH-O2', [3.000000e+14, 0.0, 0.0])

# Reaction 96
reaction('C8H16OOH-O2 => C8H16OOH + O2', [2.000000e+15, 0.0, 33900.0])

# Reaction 97
reaction('C8H16OOH-O2 <=> IC8KET + OH', [2.530000e+12, 0.0, 26000.0])
# AC 2.53E12

# Reaction 98
reaction('C8H16 + O2 => IC3H7 + CH4 + C2H2 + CH2O + HCO', [3.160000e+13, 0.0, 10000.0])

# Reaction 99
reaction('IC8KET => CH2O + CH3 + OH + C4H8-1 + CH2CO', [1.000000e+16, 0.0, 41600.0])
# !!!start of Aramco 2.0

# Reaction 100
three_body_reaction('H2 + M <=> H + H + M', [4.577000e+19, -1.4, 104400.0],
                    efficiencies='CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0')
# \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !

# Reaction 101
reaction('H2 + O <=> H + OH', [5.080000e+04, 2.67, 6292.0])
# \AUTHOR: AK !\REF:SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) !

# Reaction 102
reaction('H2 + OH <=> H + H2O', [4.380000e+13, 0.0, 6990.0])
# \AUTHOR: AK !\REF:LAM ET AL. SUBMITTED IJCK !\COMMENT

# Reaction 103
three_body_reaction('O + O + M <=> O2 + M', [6.165000e+15, -0.5, 0.0],
                    efficiencies='CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0')
# \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !

# Reaction 104
reaction('O2 + H <=> O + OH', [1.040000e+14, 0.0, 15286.0])
# \AUTHOR: AK !\REF: HONG ET AL. PROC. OF THE COMB. INST. 33 (2011) 309?16 !

# Reaction 105
three_body_reaction('H + OH + M <=> H2O + M', [3.500000e+22, -2.0, 0.0],
                    efficiencies='CH4:2.0 H2:0.73 H2O:3.65')
# \AUTHOR: AK !\REF: LI IJCK 36: 566?75, 2004 !

# Reaction 106
reaction('O + H2O <=> OH + OH', [6.700000e+07, 1.704, 14986.8])
# \AUTHOR: AK !\REF: SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) !

# Reaction 107
three_body_reaction('O + H + M <=> OH + M', [4.714000e+18, -1.0, 0.0],
                    efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.5 H2O:12.0')
# \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
# ______________________________________________________________________________
# \REACTIONCLASS: \DEACTIVATION
# ______________________________________________________________________________

# Reaction 108
falloff_reaction('H2O2 (+ M) <=> OH + OH (+ M)',
                 kf=[2.000000e+12, 0.9, 48749.0],
                 kf0=[2.490000e+24, -2.3, 48749.0],
                 efficiencies='CO:2.8 CO2:1.6 H2:3.7 H2O:7.65 H2O2:7.7 O2:1.2',
                 falloff=Troe(A=0.43, T3=1e-30, T1=1e+30))
# \AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)!

# Reaction 109
reaction('H2O2 + H <=> H2O + OH', [2.410000e+13, 0.0, 3970.0])
# \AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !

# Reaction 110
reaction('H2O2 + H <=> H2 + HO2', [2.150000e+10, 1.0, 6000.0])
# \AUTHOR: AK !\REF: ELLINGSON J. PHYS. CHEM. (2007) 111, (51), 13554-13566 !

# Reaction 111
reaction('H2O2 + O <=> OH + HO2', [9.550000e+06, 2.0, 3970.0])
# \AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !

# Reaction 112
reaction('H2O2 + OH <=> H2O + HO2', [1.740000e+12, 0.0, 318.0],
         options='duplicate')
# \AUTHOR: AK !\REF: HONG ET AL. J. PHYS. CHEM. A 114 (2010) 5718-5727 !

# Reaction 113
reaction('H2O2 + OH <=> H2O + HO2', [7.590000e+13, 0.0, 7269.0],
         options='duplicate')

# Reaction 114
reaction('HO2 + H <=> OH + OH', [7.079000e+13, 0.0, 295.0])
# \AUTHOR: KPS !\REF: NOT A CLUE WHAT REFERENCE IS HERE AS MECHANISM IS A MESS !

# Reaction 115
reaction('HO2 + H <=> H2 + O2', [1.140200e+10, 1.0827, 553.78])
# \AUTHOR: AK  !\REF:MICHAEL SUTHERLAND 2000 !

# Reaction 116
reaction('HO2 + O <=> OH + O2', [3.250000e+13, 0.0, 0.0])
# \AUTHOR: AK  !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)

# Reaction 117
reaction('OH + HO2 <=> H2O + O2', [7.000000e+12, 0.0, -1092.96],
         options='duplicate')
# \AUTHOR: ?? !\REF: hong pci 2013 1015C !

# Reaction 118
reaction('OH + HO2 <=> H2O + O2', [4.500000e+14, 0.0, 10929.6],
         options='duplicate')

# Reaction 119
reaction('HO2 + HO2 <=> H2O2 + O2', [1.000000e+14, 0.0, 11040.8832],
         options='duplicate')
# \AUTHOR: AK !\REF: hong pci 2013, kapel 2002 !

# Reaction 120
reaction('HO2 + HO2 <=> H2O2 + O2', [1.900000e+11, 0.0, -1408.9248],
         options='duplicate')
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION          \A             \N        \EA
# ______________________________________________________________________________

# Reaction 121
falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)',
                 kf=[4.650000e+12, 0.44, 0.0],
                 kf0=[1.737000e+19, -1.23, 0.0],
                 efficiencies='CH4:2.0 CO:1.9 CO2:3.8 H2:1.3 H2O:10.0',
                 falloff=Troe(A=0.67, T3=1e-30, T1=1e+30, T2=1e+30))
# \AUTHOR: AK !\REF:FERNANDES PCCP 2008 !COMMENT: Efficiencis of AR and HE derived from seperated reactions, otherwise lead to error in flame extinction simulation
# H+O2(+AR)<=>HO2(+AR)                              4.650E+012     0.440       0.0  !\AUTHOR: AK !\REF: BATES ET AL. PCCP 3 (2001) 2337-2342 !
# LOW/                                              6.810E+018    -1.200       0.0/
# TROE/  7.000E-001  1.000E-030  1.000E+030  1.000E+030/
# H+O2(+HE)<=>HO2(+HE)                              4.650E+012     0.440       0.0  !\AUTHOR: AK !\REF: ?? NOT WELL DEFINED IN MECHANISM?! !
# LOW/                                              9.192E+018    -1.200       0.0/
# TROE/  5.900E-001  1.000E-030  1.000E+030  1.000E+030/

# Reaction 122
falloff_reaction('CO + O (+ M) <=> CO2 (+ M)',
                 kf=[1.362000e+10, 0.0, 2384.0],
                 kf0=[1.173000e+24, -2.79, 4191.0],
                 efficiencies='CO:1.75 CO2:3.6 H2:2.0 H2O:12.0')
# \AUTHOR: ?? !\REF: MEULLER 99 * 0.76
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\OH             \A             \N        \EA
# ______________________________________________________________________________

# Reaction 123
reaction('CO + OH <=> CO2 + H', [7.015000e+04, 2.053, -355.7],
         options='duplicate')
# \AUTHOR: ?? !\REF: JOSHI AND WANG IJCK (2006), 38, (1), 57-73. !

# Reaction 124
reaction('CO + OH <=> CO2 + H', [5.757000e+12, -0.664, 331.8],
         options='duplicate')
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\HO2            \A             \N        \EA
# ______________________________________________________________________________

# Reaction 125
reaction('CO + HO2 <=> CO2 + OH', [1.570000e+05, 2.18, 17940.0])
# \AUTHOR: ?? !\REF: YOU ET AL. J. PHYS. CHEM. A 2007, 111, 4031-4042 !
# ______________________________________________________________________________
# \REACTIONCLASS: \R+O2                            \A             \N        \EA
# ______________________________________________________________________________

# Reaction 126
reaction('CO + O2 <=> CO2 + O', [1.119000e+12, 0.0, 47700.0])
# \AUTHOR: ?? !\REF: 86TSA/ HAM * 0.44 !
# ==============================================================================
# \SUBSPECIES: \CO2
# ==============================================================================
# _____________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADIDTION\H
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \CO2
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \HOCO
# ==============================================================================

# Reaction 127
falloff_reaction('CH3 + H (+ M) <=> CH4 (+ M)',
                 kf=[1.270000e+16, -0.63, 383.0],
                 kf0=[2.477000e+33, -4.76, 2440.0],
                 efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
                 falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0))
# \AUTHOR: ?? !\REF: GRI MECHANISM !1.270E+016    -0.630     383.0
# 2.477E+033    -4.760    2440.0
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________

# Reaction 128
reaction('CH4 + H <=> CH3 + H2', [6.140000e+05, 2.5, 9587.0])
# \AUTHOR: !\REF: BAULCH, D.L.; ET AL.,J. PHYS. CHEM. REF. DATA (2005) !

# Reaction 129
reaction('CH4 + O <=> CH3 + OH', [1.020000e+09, 1.5, 8600.0])
# \AUTHOR: !\REF: !REF:GRI 3.0 !

# Reaction 130
reaction('CH4 + OH <=> CH3 + H2O', [5.830000e+04, 2.6, 2190.0])
# \AUTHOR: !\REF: CURRAN ESTIMATE, FIT TO NIST DATABASE !

# Reaction 131
reaction('CH4 + HO2 <=> CH3 + H2O2', [1.130000e+01, 3.74, 21010.0])
# \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !
# DC CH4+CH3O2<=>CH3+CH3O2H                            9.600E-001     3.770   17810.0 !\AUTHOR: !\REF: NEW FIT FROM HJC !

# Reaction 132
reaction('CH3 + HO2 <=> CH4 + O2', [1.160000e+05, 2.23, -3022.0])
# \AUTHOR: !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279?86 !
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\CH2            \A             \N        \EA
# ______________________________________________________________________________

# Reaction 133
reaction('CH4 + CH2 <=> CH3 + CH3', [2.460000e+06, 2.0, 8270.0])
# \AUTHOR: !\REF: GRI 3.0 !
# ==============================================================================
# \SUBSPECIES: \CH2(S)
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \DEACTIVATION                   \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_RECOMBINATIONS          \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \CH2(S)
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \CH2
# ==============================================================================

# Reaction 134
falloff_reaction('CH2 + H (+ M) <=> CH3 (+ M)',
                 kf=[2.500000e+16, -0.8, 0.0],
                 kf0=[3.200000e+27, -3.14, 1230.0],
                 efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
                 falloff=Troe(A=0.68, T3=78.0, T1=1995.0, T2=5590.0))
# \AUTHOR: !\REF: LASKIN ET AL. IJCK 32 589-614 2000 !
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_RECOMBINATIONS          \A             \N        \EA
# ______________________________________________________________________________

# Reaction 135
reaction('CH2 + O2 <=> HCO + OH', [1.060000e+13, 0.0, 1500.0])
# \AUTHOR: !\REF: GRI 3.0 !

# Reaction 136
reaction('CH2 + O2 => CO2 + H + H', [2.640000e+12, 0.0, 1500.0])
# \AUTHOR: !\REF: GRI 3.0 !

# Reaction 137
reaction('CH2 + O => CO + H + H', [5.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF: GRI 3.0 !

# Reaction 138
reaction('CH2 + H <=> CH + H2', [3.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !

# Reaction 139
reaction('CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 3000.0])
# \AUTHOR: !\REF: GRI 3.0 !
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_RECOMBINATIONS          \A             \N        \EA
# ______________________________________________________________________________

# Reaction 140
reaction('CH + O2 <=> HCO + O', [3.300000e+13, 0.0, 0.0])
# \AUTHOR: !\REF: GRI 3.0                                                               !

# Reaction 141
reaction('CH + O <=> CO + H', [5.700000e+13, 0.0, 0.0])
# \AUTHOR: !\REF: MESSING ET AL.,J. CHEM. PHYS. 74, 3874 (1981)                         !

# Reaction 142
reaction('CH + OH <=> HCO + H', [3.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) !

# Reaction 143
reaction('CH + H2O <=> H + CH2O', [1.774000e+16, -1.22, 23.8])
# \AUTHOR: !\REF:BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21 (2009)                       !

# Reaction 144
reaction('CH + CO2 <=> HCO + CO', [1.700000e+12, 0.0, 685.0])
# \AUTHOR: !\REF: BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982         !

# Reaction 145
falloff_reaction('CH3 + O2 (+ M) <=> CH3O2 (+ M)',
                 kf=[7.812000e+09, 0.9, 0.0],
                 kf0=[6.850000e+24, -3.0, 0.0],
                 falloff=Troe(A=0.6, T3=1000.0, T1=70.0, T2=1700.0))
# \AUTHOR: ?? !\REF: R.X. FERNANDES ET AL.,J PHYS. CHEM. A, (2006) 110:4442-4449.  !

# Reaction 146
reaction('CH3 + O2 <=> CH3O + O', [7.546000e+12, 0.0, 28320.0])
# \AUTHOR: ?? !\REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) !

# Reaction 147
reaction('CH3 + O2 <=> CH2O + OH', [2.641000e+00, 3.283, 8105.0])
# \AUTHOR: ?? !\REF: PERSONAL COMMUNICATION, STEVE KLIPPENSTEIN !

# Reaction 148
reaction('CH3 + O <=> CH2O + H', [5.540000e+13, 0.05, -136.0])
# \AUTHOR:     !\REF:HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. !

# Reaction 149
pdep_arrhenius('CH3 + OH <=> CH2O + H2',
               [(0.01, 'atm'), 3.502000e+05, 1.441, -3244.0],
               [(0.1, 'atm'), 8.854000e+05, 1.327, -2975.0],
               [(1.0, 'atm'), 1.650000e+07, 0.973, -2010.0],
               [(10.0, 'atm'), 5.374000e+09, 0.287, 280.0],
               [(100.0, 'atm'), 9.494000e+18, -2.199, 9769.0])
# \AUTHOR: ??  !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !

# Reaction 150
pdep_arrhenius('CH3 + OH <=> CH2OH + H',
               [(0.01, 'atm'), 1.621000e+10, 0.965, 3214.0],
               [(0.1, 'atm'), 1.807000e+10, 0.95, 3247.0],
               [(1.0, 'atm'), 4.686000e+10, 0.833, 3566.0],
               [(10.0, 'atm'), 1.525000e+13, 0.134, 5641.0],
               [(100.0, 'atm'), 3.590000e+14, -0.186, 8601.0])
# \AUTHOR: ??  !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !

# Reaction 151
pdep_arrhenius('CH3 + OH <=> H + CH3O',
               [(0.01, 'atm'), 1.186000e+09, 1.016, 11940.0],
               [(0.1, 'atm'), 1.188000e+09, 1.016, 11940.0],
               [(1.0, 'atm'), 1.230000e+09, 1.011, 11950.0],
               [(10.0, 'atm'), 1.798000e+09, 0.965, 12060.0],
               [(100.0, 'atm'), 5.242000e+10, 0.551, 13070.0])
# \AUTHOR: ??  !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !

# Reaction 152
reaction('CH3 + OH <=> CH2 + H2O', [4.293000e+04, 2.568, 3997.8])
# \AUTHOR: ??  !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !
# ______________________________________________________________________________
# \REACTIONCLASS: \R+HO2                           \A             \N        \EA
# ______________________________________________________________________________

# Reaction 153
reaction('CH3 + HO2 <=> CH3O + OH', [1.000000e+12, 0.269, -687.5])
# \AUTHOR: ?? !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279?86 !
# ==============================================================================
# \ENDSUBSPECIES: \CH3
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \CH3O2
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_RECOMBINATIONS          \A             \N        \EA
# ______________________________________________________________________________

# Reaction 154
reaction('CH3O2 + O <=> CH3O + O2', [3.600000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !

# Reaction 155
reaction('CH3O2 + H <=> CH3O + OH', [9.600000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !

# Reaction 156
reaction('CH3O2 + OH <=> CH3OH + O2', [6.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !
# DC CH3O2+HO2<=>CH3O2H+O2                             2.470E+011     0.000   -1570.0 !\AUTHOR: !\REF:LIGHTFOOT,P.D. ETAL., ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992)   !
# DC CH3O2+H2O2<=>CH3O2H+HO2                           2.410E+012     0.000    9936.0 !\AUTHOR: !\REF:!REF:Tsang, W., J. Phys. Chem. Ref. Data 15, 1087 (1986) !

# Reaction 157
reaction('CH3O2 + CH3 <=> CH3O + CH3O', [5.080000e+12, 0.0, -1411.0])
# \AUTHOR: !\REF:KEIFFER, M. ET AL.,J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988)    !

# Reaction 158
reaction('CH3O2 + CH3O2 => CH2O + CH3OH + O2', [3.110000e+14, -1.61, -1051.0])
# \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !

# Reaction 159
reaction('CH3O2 + CH3O2 => O2 + CH3O + CH3O', [1.400000e+16, -1.61, 1860.0])
# \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# DC H2+CH3O2<=>H+CH3O2H                               1.500E+014     0.000   26030.0 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 !
# DC CH3O2H<=>CH3O+OH                                  6.310E+014     0.000   42300.0 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. !
# \REACTIONCLASS: \UNIMOL                          \A             \N        \EA
# ______________________________________________________________________________

# Reaction 160
falloff_reaction('CH3OH (+ M) <=> CH3 + OH (+ M)',
                 kf=[2.084000e+18, -0.615, 92540.6],
                 kf0=[1.500000e+43, -6.995, 97992.2],
                 falloff=Troe(A=-0.4748, T3=35580.0, T1=1116.0, T2=9023.0))
# \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !

# Reaction 161
falloff_reaction('CH3OH (+ M) <=> CH2OH + H (+ M)',
                 kf=[7.896000e-03, 5.038, 84467.4],
                 kf0=[3.390000e+42, -7.244, 105230.3],
                 falloff=Troe(A=-73.91, T3=37050.0, T1=41500.0, T2=5220.0))
# \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 !
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTIONS               \A             \N        \EA
# ______________________________________________________________________________

# Reaction 162
reaction('CH3OH + H <=> CH3O + H2', [1.990000e+05, 2.56, 10300.0])
# \AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) !

# Reaction 163
reaction('CH3OH + H <=> CH2OH + H2', [3.070000e+05, 2.55, 5440.0])
# \AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011)                                         !

# Reaction 164
reaction('CH3OH + O <=> CH3O + OH', [3.880000e+04, 2.5, 3080.0])
# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)!

# Reaction 165
reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3080.0])
# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)                                       !

# Reaction 166
reaction('CH3OH + OH <=> CH3O + H2O', [1.500000e+02, 3.03, -763.0])
# \AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166    !

# Reaction 167
reaction('CH3OH + OH <=> CH2OH + H2O', [3.080000e+04, 2.65, -806.7])
# \AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166                                            !
# CH3OH+O2<=>CH2OH+HO2                             2.050E+013     0.000   44900.0 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 !

# Reaction 168
reaction('CH3OH + O2 <=> CH3O + HO2', [3.580000e+04, 2.27, 42764.5])
# \AUTHOR: !\REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357

# Reaction 169
reaction('CH3OH + O2 <=> CH2OH + HO2', [3.580000e+05, 2.27, 42764.5])
# \AUTHOR: !REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 !
# CH3OH+HO2<=>CH2OH+H2O2                           1.080E+004     2.550   10530.0 !\AUTHOR: !\REF: CURRAN ESTIMATE  !

# Reaction 170
reaction('CH3OH + HO2 <=> CH3O + H2O2', [1.220000e+12, 0.0, 20070.7])
# \AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 !

# Reaction 171
reaction('CH3OH + HO2 <=> CH2OH + H2O2', [3.260000e+13, 0.0, 18782.2])
# \AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 !
# CH3OH+CH3<=>CH3O+CH4                             1.440E+001     3.100    6935.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)!
# CH3OH+CH3<=>CH2OH+CH4                            3.190E+001     3.170    7172.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) !

# Reaction 172
reaction('CH3OH + CH3 <=> CH2OH + CH4', [2.130000e-01, 3.953, 7055.1])
# \AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 !

# Reaction 173
reaction('CH3OH + CH3 <=> CH3O + CH4', [3.220000e+03, 2.425, 8579.5])
# \AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 !

# Reaction 174
reaction('CH3OH + HCO <=> CH2OH + CH2O', [9.630000e+03, 2.9, 13110.0])
# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)                                       !

# Reaction 175
reaction('CH3OH + CH3O <=> CH2OH + CH3OH', [3.000000e+11, 0.0, 4074.0])
# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)                                       !
# DC CH3OH+CH3O2<=>CH2OH+CH3O2H                        1.810E+012     0.000   13710.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)
# ==============================================================================
# \SUBSPECIES: \CH2OH
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_ABSTRACTIONS               \A             \N        \EA
# ______________________________________________________________________________

# Reaction 176
reaction('CH2OH + O2 <=> CH2O + HO2', [1.510000e+15, -1.0, 0.0],
         options='duplicate')
# \AUTHOR: !\REF:GROTHEER, H. H. ET AL., J. PHYS. CHEM. 92: 4028 (1988). !

# Reaction 177
reaction('CH2OH + O2 <=> CH2O + HO2', [2.410000e+14, 0.0, 5017.0],
         options='duplicate')

# Reaction 178
reaction('CH2OH + H <=> CH2O + H2', [6.000000e+12, 0.0, 0.0])
# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)                                       !

# Reaction 179
reaction('CH2OH + HO2 <=> CH2O + H2O2', [1.200000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991).                                         !

# Reaction 180
reaction('CH2OH + HCO <=> CH2O + CH2O', [1.800000e+14, 0.0, 0.0])
# \AUTHOR: !\REF:T. J. HELD ET AL. IJCK. 30: 805--830 (1998)  !

# Reaction 181
reaction('CH2OH + HCO <=> CH3OH + CO', [1.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF: !

# Reaction 182
reaction('CH2OH + CH3O <=> CH2O + CH3OH', [2.400000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991).                                         !

# Reaction 183
reaction('CH2OH + OH <=> H2O + CH2O', [2.400000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)                                       !

# Reaction 184
reaction('CH2OH + O <=> OH + CH2O', [4.200000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)                                       !

# Reaction 185
reaction('CH2OH + CH2OH <=> CH2O + CH3OH', [3.000000e+12, 0.0, 0.0])
# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)
# ______________________________________________________________________________
# \REACTIONCLASS: \R+HO2                           \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \CH2OH
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \CH3O
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_ABSTRACTIONS               \A             \N        \EA
# ______________________________________________________________________________

# Reaction 186
reaction('CH3O + O2 <=> CH2O + HO2', [4.380000e-19, 9.5, -5501.0])
# \AUTHOR:  !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987)          !

# Reaction 187
reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0])
# \AUTHOR:  !\REF:HOYERMANN ET AL., 18TH SYMPOSIUM                            !

# Reaction 188
reaction('CH3O + HO2 <=> CH2O + H2O2', [3.010000e+11, 0.0, 0.0])
# \AUTHOR:  !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !

# Reaction 189
reaction('CH3O + CH3 <=> CH2O + CH4', [1.200000e+13, 0.0, 0.0])
# \AUTHOR:  !\REF: WARNING: NO REFERENCE                                      !

# Reaction 190
reaction('CH3O + CH3O <=> CH3OH + CH2O', [6.030000e+13, 0.0, 0.0])
# \AUTHOR:  !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
# ==============================================================================
# \ENDSUBSPECIES: \CH3O
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \HCOH
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \LUMPED_BIMOLECULAR              \A             \N        \EA
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                          \A             \N      \EA
# ______________________________________________________________________________

# Reaction 191
falloff_reaction('HCO + H (+ M) <=> CH2O (+ M)',
                 kf=[1.090000e+12, 0.48, -260.0],
                 kf0=[1.350000e+24, -2.57, 1425.0],
                 efficiencies='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))
# \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !

# Reaction 192
falloff_reaction('CO + H2 (+ M) <=> CH2O (+ M)',
                 kf=[4.300000e+07, 1.5, 79600.0],
                 kf0=[5.070000e+27, -3.42, 84348.0],
                 efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
                 falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0))
# \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N      \EA
# ______________________________________________________________________________

# Reaction 193
reaction('CH2O + O2 <=> HCO + HO2', [8.070000e+15, 0.0, 53420.0])
# \AUTHOR: !\REF: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) !

# Reaction 194
reaction('CH2O + O <=> HCO + OH', [6.260000e+09, 1.15, 2260.0])
# \AUTHOR: !\REF: CURRAN FIT TO NIST DATABASE                                    !

# Reaction 195
reaction('CH2O + H <=> HCO + H2', [5.740000e+07, 1.9, 2740.0])
# \AUTHOR: !\REF: IRDAM ET AL., IJCK 1993, 25, 285                               !

# Reaction 196
reaction('CH2O + OH <=> HCO + H2O', [7.820000e+04, 1.63, -1055.0])
# \AUTHOR: !\REF: V. VASUDEVAN ET AL. IJCK. 37: 98--109 (2005).                  !7.820E+007     1.630   -1055.0 tuned

# Reaction 197
reaction('CH2O + HO2 <=> HCO + H2O2', [1.880000e+04, 2.7, 11520.0])
# \AUTHOR: !\REF: J. PHYS. CHEM. A 109, 12027-12035, 2005                        !

# Reaction 198
reaction('CH2O + CH3 <=> HCO + CH4', [3.830000e+01, 3.36, 4312.0])
# \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 34, 3, 757-1397 2005 !

# Reaction 199
reaction('CH2O + CH3O <=> HCO + CH3OH', [6.620000e+11, 0.0, 2294.0])
# \AUTHOR: !\REF:FITTSCHEN, C., J. CHIM. PHYS. 95: 2129 (1998).                  !
# DC CH2O+CH3O2<=>HCO+CH3O2H                           1.990E+012     0.000   11660.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986)     !
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION          \A             \N      \EA
# ______________________________________________________________________________

# Reaction 200
three_body_reaction('HCO + M <=> H + CO + M', [5.700000e+11, 0.66, 14870.0],
                    efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0')
# \AUTHOR: !\REF: LI ET AL. IJCK 2007  !
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_ABSTRACTION                 \A             \N      \EA
# ______________________________________________________________________________

# Reaction 201
reaction('HCO + O2 <=> CO + HO2', [7.580000e+12, 0.0, 410.0])
# \AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988)   !                          !

# Reaction 202
reaction('HCO + O <=> CO + OH', [3.020000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986)     !

# Reaction 203
reaction('HCO + H <=> CO + H2', [7.340000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988)                              !

# Reaction 204
reaction('HCO + OH <=> CO + H2O', [3.011000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986)     !

# Reaction 205
reaction('HCO + CH3 <=> CH4 + CO', [2.650000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:MULENKO, S.A. REV. ROUM. PHYS. 32, 173 (1987)                   !

# Reaction 206
reaction('HCO + HCO <=> CH2O + CO', [1.800000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986)     !
# ______________________________________________________________________________
# \REACTIONCLASS: \LUMPED_BIMOLECULAR              \A             \N      \EA
# ______________________________________________________________________________

# Reaction 207
reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986)     !

# Reaction 208
reaction('HCO + HO2 => CO2 + H + OH', [3.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986)     !

# Reaction 209
reaction('HCO + HCO => H2 + CO + CO', [3.000000e+12, 0.0, 0.0])
# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986)     !
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\H              \A             \N      \EA
# ______________________________________________________________________________

# Reaction 210
falloff_reaction('CH2O + H (+ M) <=> CH2OH (+ M)',
                 kf=[5.400000e+11, 0.454, 3600.0],
                 kf0=[1.270000e+32, -4.82, 6530.0],
                 efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
                 falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0))
# \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000

# Reaction 211
falloff_reaction('CH3O (+ M) <=> CH2O + H (+ M)',
                 kf=[6.800000e+13, 0.0, 26170.0],
                 kf0=[1.867000e+25, -3.0, 24307.0],
                 efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
                 falloff=Troe(A=0.9, T3=2500.0, T1=1300.0, T2=1e+99))
# \AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001).
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\OH             \A             \N      \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\HO2            \A             \N      \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R+O2                            \A             \N      \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \HOCHO
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                          \A             \N        \EA
# ______________________________________________________________________________
# DC! HOCHO<=>CO+H2O                                    2.450E+012     0.000   60470.0 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) !
# DC! HOCHO<=>CO2+H2                                    2.950E+009     0.000   48520.0 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) !
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \LUMPED_BIMOLECULAR              \A             \N        \EA
# ______________________________________________________________________________
# DC!HOCHO+H=>H2+CO2+H                                 4.240E+006     2.100    4868.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
# DC!HOCHO+H=>H2+CO+OH                                 6.030E+013    -0.350    2988.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
# DC!HOCHO+O=>CO+OH+OH                                 1.770E+018    -1.900    2975.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
# DC!HOCHO+OH=>H2O+CO2+H                               2.620E+006     2.060     916.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
# DC!HOCHO+OH=>H2O+CO+OH                               1.850E+007     1.510    -962.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
# DC!HOCHO+CH3=>CH4+CO+OH                              3.900E-007     5.800    2200.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
# DC!HOCHO+HO2=>H2O2+CO+OH                             1.000E+012     0.000   11920.0 !\AUTHOR: !\REF:MARINOV ESTIMATE !
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\OH             \A             \N        \EA
# ______________________________________________________________________________
# DC CH3+CH3(+M)<=>C2H6(+M)                            2.277E+015    -0.690     174.9    !\AUTHOR:  !\REF:WANG ET AL., JPC A 107:11414 (2003) !
# DC LOW/                                              8.054E+031    -3.750     981.6/
# DC TROE/  0.000E+000  5.700E+002  1.000E+030  1.000E+030/
# DC H2O/ 5.00/ CO/ 2.00/ CO2/ 3.00/
# DC C2H5+H(+M)<=>C2H6(+M)                             5.210E+017    -0.990    1580.0    !\AUTHOR:  !\REF:WANG ET AL., JPC A 107:11414 (2003) !
# DC LOW/                                              1.990E+041    -7.080    6685.0/
# DC TROE/  8.420E-001  1.250E+002  2.219E+003  6.882E+003/
# DC H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# DC C2H6+O2<=>C2H5+HO2                                6.030E+013     0.000   51870.0 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) !
# DC C2H6+O<=>C2H5+OH                                  3.550E+006     2.400    5830.0 !\AUTHOR: !\REF: MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247 (1993) !
# DC C2H6+H<=>C2H5+H2                                  1.150E+008     1.900    7530.0 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) !
# DC C2H6+OH<=>C2H5+H2O                                1.480E+007     1.900     950.0 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE !
# DC C2H6+HO2<=>C2H5+H2O2                              3.460E+001     3.610   16920.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. !
# DC C2H6+CH<=>C2H5+CH2                                1.100E+014     0.000    -260.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
# DC C2H6+CH3<=>C2H5+CH4                               5.550E-004     4.720    3231.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
# DC C2H6+CH3O<=>C2H5+CH3OH                            2.410E+011     0.000    7090.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
# DC C2H6+CH3O2<=>C2H5+CH3O2H                          1.940E+001     3.640   17100.0 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995?003    !
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_BETA_SCISSION           \A             \N        \EA
# ______________________________________________________________________________

# Reaction 212
falloff_reaction('C2H4 + H (+ M) <=> C2H5 (+ M)',
                 kf=[9.569000e+08, 1.463, 1355.0],
                 kf0=[1.419000e+39, -6.642, 5769.0],
                 efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
                 falloff=Troe(A=-0.569, T3=299.0, T1=-9147.0, T2=152.4))
# \AUTHOR:  !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________

# Reaction 213
reaction('C2H5 + H <=> C2H4 + H2', [2.000000e+12, 0.0, 0.0])
# \AUTHOR: !\REF: CURRAN: FIT TO PRATT/ WOOD 84 AND PRATT/ VELDMAN 76        !

# Reaction 214
reaction('C2H4 + C2H4 <=> C2H5 + C2H3', [4.820000e+14, 0.0, 71530.0])
# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !

# Reaction 215
reaction('C2H5 + CH3 <=> CH4 + C2H4', [1.180000e+04, 2.45, -2921.0])
# \AUTHOR: !\REF:ZHU, R.S. ET AL.,J. CHEM. PHYS. 120:6566:6573 (2004)        !
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION                \A             \N        \EA
# ______________________________________________________________________________

# Reaction 216
pdep_arrhenius('CH3 + CH3 <=> H + C2H5',
               [(0.01, 'atm'), 4.740000e+12, 0.105, 10664.3],
               [(0.1, 'atm'), 2.570000e+13, -0.096, 11406.1],
               [(1.0, 'atm'), 3.100000e+14, -0.362, 13372.5],
               [(10.0, 'atm'), 2.150000e+10, 0.885, 13532.5],
               [(100.0, 'atm'), 1.032000e+02, 3.23, 11236.1])
# \AUTHOR: !\REF:STEWART ET AL C&F 1989 !
# ______________________________________________________________________________
# \REACTIONCLASS: \R+O2                           \A             \N        \EA
# ______________________________________________________________________________

# Reaction 217
pdep_arrhenius('C2H5 + O2 <=> C2H4 + HO2',
               [(0.04, 'atm'), 2.094000e+09, 0.49, -391.4],
               [(1.0, 'atm'), 1.843000e+07, 1.13, -720.6],
               [(10.0, 'atm'), 7.561000e+14, -1.01, 4749.0])
# \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427!
# C2H5+O2<=>C2H4+HO2                                6.609E+000     3.510   14160.0 !\AUTHOR: !\REF:
# DUP
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \C2H5O2H
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \KHP_DECOMP               \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \C2H5O2H
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: C2H4O1-2
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                          \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ISOMERISATION           \A             \N        \EA
# -------------------------------------------------------------------------------
# ==============================================================================
# \ENDSUBSPECIES: \C2H4O1-2
# ==============================================================================
# ------------------------------------------------------------------------------
# \ENDSUBMECH: \C2H6
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \C2H4
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                          \A             \N        \EA
# ______________________________________________________________________________

# Reaction 218
falloff_reaction('C2H3 + H (+ M) <=> C2H4 (+ M)',
                 kf=[6.080000e+12, 0.27, 280.0],
                 kf0=[1.400000e+30, -3.86, 3320.0],
                 efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
                 falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0))
# \AUTHOR: !\REF:GRI 3.0 !
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________

# Reaction 219
reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 57623.1])
# \AUTHOR: !\REF:CHECK EFFECT!\!\!\!\!\ !

# Reaction 220
reaction('C2H4 + H <=> C2H3 + H2', [5.070000e+07, 1.93, 12950.0])
# \AUTHOR: !\REF:KNYAZEV,V.D. ET AL.,J. PHYS. CHEM. 100, 11346-1135 (1996) !

# Reaction 221
reaction('C2H4 + OH <=> C2H3 + H2O', [6.690000e+04, 2.745, 2215.5])
# \AUTHOR: !\REF: FROM STANFORD !2.23e4

# Reaction 222
reaction('C2H4 + CH3O <=> C2H3 + CH3OH', [1.200000e+11, 0.0, 6750.0])
# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) !
# DC C2H4+CH3O2<=>C2H3+CH3O2H                          8.590E+000     3.754   27132.0 !\AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION !

# Reaction 223
reaction('C2H4 + CH3 <=> C2H3 + CH4', [9.760000e+02, 2.947, 15148.0],
         options='duplicate')
# \AUTHOR: !\REF: WARNING REFERENCE UNCLEAR !

# Reaction 224
reaction('C2H4 + CH3 <=> C2H3 + CH4', [8.130000e-05, 4.417, 8835.8],
         options='duplicate')
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION                \A             \N        \EA
# ______________________________________________________________________________

# Reaction 225
reaction('C2H4 + O <=> CH3 + HCO', [7.453000e+06, 1.88, 183.0])
# \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 !
# DC C2H4+O<=>CH2CHO+H                                 6.098E+006     1.880     183.0 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 !

# Reaction 226
reaction('CH + CH4 <=> C2H4 + H', [6.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980).                               !
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\OH              \A             \N        \EA
# ______________________________________________________________________________

# Reaction 227
pdep_arrhenius('C2H4 + OH <=> CH3 + CH2O',
               [(0.01, 'atm'), 5.350000e+00, 2.92, -1732.7],
               [(0.025, 'atm'), 3.190000e+01, 2.71, -1172.3],
               [(0.1, 'atm'), 5.550000e+02, 2.36, -180.8],
               [(1.0, 'atm'), 1.780000e+05, 1.68, 2060.5],
               [(10.0, 'atm'), 2.370000e+09, 0.56, 6006.7],
               [(100.0, 'atm'), 2.760000e+13, -0.5, 11455.1])
# \AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 !
# ______________________________________________________________________________
# \REACTIONCLASS: \ALKENE_RO2_CYC_ETH_RO           \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \C2H3
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_BETA_SCISSION           \A             \N        \EA
# ______________________________________________________________________________

# Reaction 228
falloff_reaction('C2H2 + H (+ M) <=> C2H3 (+ M)',
                 kf=[1.710000e+10, 1.266, 2709.0],
                 kf0=[6.346000e+31, -4.664, 3780.0],
                 efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
                 falloff=Troe(A=0.788, T3=-10200.0, T1=1e-30))
# \AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 !
# ______________________________________________________________________________
# \REACTIONCLASS: \R+O2                            \A             \N        \EA
# ______________________________________________________________________________
# DC C2H3+O2<=>CH2CHO+O    1.76E+12    0.15    4205 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
# DC PLOG/1.000E-02  7.88E+20    -2.67   6742.0/
# DC PLOG/1.000E-01  7.72E+20    -2.67   6713.0/
# DC PLOG/3.160E-01  9.87E+20    -2.7    6724.0/
# DC PLOG/1.000E+00  7.10E+20    -2.65   6489.0/
# DC PLOG/3.160E+00  4.50E+20    -2.53   6406.0/
# DC PLOG/1.000E+01  1.76E+23    -3.22   8697.0/
# DC PLOG/3.160E+01  3.14E+25    -3.77   11530.0/
# DC PLOG/1.000E+02  1.02E+26    -3.8    13910.0/
# DC DUP
# DC C2H3+O2<=>CH2CHO+O    1.76E+12    0.15    4205 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
# DC PLOG/1.000E-02  1.36E+10    0.62    -277.6/
# DC PLOG/1.000E-01  1.42E+10    0.62    -247.7/
# DC PLOG/3.160E-01  1.66E+10    0.6 -162.5/
# DC PLOG/1.000E+00  2.02E+10    0.58    38.4/
# DC PLOG/3.160E+00  9.75E+09    0.67    248.0/
# DC PLOG/1.000E+01  7.34E+09    0.72    778.1/
# DC PLOG/3.160E+01  1.57E+09    0.92    1219.0/
# DC PLOG/1.000E+02  7.85E+07    1.28    1401.0/
# DC DUP

# Reaction 229
pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2',
               [(0.01, 'atm'), 1.080000e+07, 1.28, 3322.0],
               [(0.1, 'atm'), 7.750000e+06, 1.33, 3216.0],
               [(0.316, 'atm'), 1.210000e+07, 1.27, 3311.0],
               [(1.0, 'atm'), 2.150000e+07, 1.19, 3367.0],
               [(3.16, 'atm'), 1.130000e+08, 1.0, 3695.0],
               [(10.0, 'atm'), 1.310000e+11, 0.12, 5872.0],
               [(31.6, 'atm'), 1.190000e+09, 0.82, 5617.0],
               [(100.0, 'atm'), 1.060000e+17, -1.45, 12230.0],
               options='duplicate')
# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !

# Reaction 230
pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2',
               [(0.01, 'atm'), 4.760000e+01, 2.75, -796.4],
               [(0.1, 'atm'), 5.160000e+01, 2.73, -768.3],
               [(0.316, 'atm'), 5.550000e+01, 2.73, -658.5],
               [(1.0, 'atm'), 4.600000e+01, 2.76, -492.8],
               [(3.16, 'atm'), 3.750000e+00, 3.07, -601.0],
               [(10.0, 'atm'), 5.480000e+00, 3.07, 85.7],
               [(31.6, 'atm'), 4.470000e+08, 0.0, 955.0],
               [(100.0, 'atm'), 2.020000e+01, 2.94, 1847.0],
               options='duplicate')
# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
# \DUP\PDEPP

# Reaction 231
pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH',
               [(0.01, 'atm'), 8.660000e+02, 2.41, 6061.0],
               [(0.1, 'atm'), 8.910000e+02, 2.41, 6078.0],
               [(0.316, 'atm'), 9.430000e+02, 2.4, 6112.0],
               [(1.0, 'atm'), 1.060000e+03, 2.39, 6180.0],
               [(3.16, 'atm'), 1.090000e+03, 2.38, 6179.0],
               [(10.0, 'atm'), 1.390000e+03, 2.36, 6074.0],
               [(31.6, 'atm'), 2.490000e+06, 1.42, 8480.0],
               [(100.0, 'atm'), 1.660000e+10, 0.36, 12010.0],
               options='duplicate')
# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !

# Reaction 232
pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH',
               [(0.01, 'atm'), 1.820000e-01, 3.12, 1331.0],
               [(0.1, 'atm'), 2.070000e-01, 3.11, 1383.0],
               [(0.316, 'atm'), 2.710000e-01, 3.08, 1496.0],
               [(1.0, 'atm'), 5.260000e-01, 3.01, 1777.0],
               [(3.16, 'atm'), 1.370000e+00, 2.9, 2225.0],
               [(10.0, 'atm'), 4.190000e-01, 2.93, 2052.0],
               [(31.6, 'atm'), 1.190000e-04, 4.21, 2043.0],
               [(100.0, 'atm'), 1.300000e-03, 3.97, 3414.0],
               options='duplicate')
# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !

# Reaction 233
pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO',
               [(0.01, 'atm'), 2.490000e+36, -7.6, 12640.0],
               [(0.1, 'atm'), 2.430000e+36, -7.6, 12610.0],
               [(0.316, 'atm'), 1.950000e+36, -7.57, 12490.0],
               [(1.0, 'atm'), 2.730000e+35, -7.32, 11820.0],
               [(3.16, 'atm'), 1.430000e+36, -7.47, 12460.0],
               [(10.0, 'atm'), 5.180000e+35, -7.2, 13430.0],
               [(31.6, 'atm'), 3.190000e+20, -2.57, 5578.0],
               [(100.0, 'atm'), 2.730000e+33, -6.28, 16000.0],
               options='duplicate')
# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !

# Reaction 234
pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO',
               [(0.01, 'atm'), 4.540000e+15, -1.28, 515.3],
               [(0.1, 'atm'), 4.590000e+15, -1.28, 513.0],
               [(0.316, 'atm'), 4.810000e+15, -1.29, 520.6],
               [(1.0, 'atm'), 6.080000e+15, -1.31, 645.7],
               [(3.16, 'atm'), 9.450000e+15, -1.36, 1066.0],
               [(10.0, 'atm'), 2.560000e+15, -1.18, 1429.0],
               [(31.6, 'atm'), 1.030000e+69, -19.23, 14760.0],
               [(100.0, 'atm'), 4.210000e+10, 0.19, 830.6],
               options='duplicate')
# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !

# Reaction 235
pdep_arrhenius('C2H3 + O2 => CH2O + H + CO',
               [(0.01, 'atm'), 5.820000e+36, -7.6, 12640.0],
               [(0.1, 'atm'), 5.660000e+36, -7.6, 12610.0],
               [(0.316, 'atm'), 4.550000e+36, -7.57, 12490.0],
               [(1.0, 'atm'), 6.360000e+35, -7.32, 11820.0],
               [(3.16, 'atm'), 3.350000e+36, -7.47, 12460.0],
               [(10.0, 'atm'), 1.210000e+36, -7.2, 13430.0],
               [(31.6, 'atm'), 7.430000e+20, -2.57, 5578.0],
               [(100.0, 'atm'), 6.360000e+33, -6.28, 16000.0],
               options='duplicate')
# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !

# Reaction 236
pdep_arrhenius('C2H3 + O2 => CH2O + H + CO',
               [(0.01, 'atm'), 1.060000e+16, -1.28, 515.3],
               [(0.1, 'atm'), 1.070000e+16, -1.28, 513.0],
               [(0.316, 'atm'), 1.130000e+16, -1.29, 520.6],
               [(1.0, 'atm'), 1.420000e+16, -1.31, 645.7],
               [(3.16, 'atm'), 2.200000e+16, -1.36, 1066.0],
               [(10.0, 'atm'), 5.980000e+15, -1.18, 1429.0],
               [(31.6, 'atm'), 2.390000e+69, -19.23, 14760.0],
               [(100.0, 'atm'), 9.810000e+10, 0.19, 830.6],
               options='duplicate')
# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !

# Reaction 237
pdep_arrhenius('C2H3 + O2 <=> CO + CH3O',
               [(0.01, 'atm'), 8.190000e+18, -2.66, 3201.0],
               [(0.1, 'atm'), 4.060000e+14, -1.32, 885.8],
               [(0.316, 'atm'), 4.340000e+14, -1.33, 900.6],
               [(1.0, 'atm'), 1.030000e+11, -0.33, -747.8],
               [(3.16, 'atm'), 1.890000e+12, -3.0, -8995.0],
               [(10.0, 'atm'), 1.930000e+24, -5.63, 1.8],
               [(31.6, 'atm'), 1.100000e+18, -2.22, 5178.0],
               [(100.0, 'atm'), 5.790000e+32, -6.45, 16810.0],
               options='duplicate')
# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !

# Reaction 238
pdep_arrhenius('C2H3 + O2 <=> CO + CH3O',
               [(0.01, 'atm'), 1.290000e+09, 0.18, -1717.0],
               [(0.1, 'atm'), 5.990000e+11, -2.93, -9564.0],
               [(0.316, 'atm'), 2.910000e+11, -2.93, -10120.0],
               [(1.0, 'atm'), 5.770000e+21, -3.54, 4772.0],
               [(3.16, 'atm'), 4.990000e+15, -1.62, 1849.0],
               [(10.0, 'atm'), 9.330000e+16, -1.96, 3324.0],
               [(31.6, 'atm'), 1.020000e+72, -20.69, 15860.0],
               [(100.0, 'atm'), 1.100000e+09, 0.31, 1024.0],
               options='duplicate')
# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !

# Reaction 239
pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3',
               [(0.01, 'atm'), 2.370000e+35, -7.76, 12630.0],
               [(0.1, 'atm'), 1.730000e+35, -7.72, 12520.0],
               [(0.316, 'atm'), 4.470000e+34, -7.55, 12140.0],
               [(1.0, 'atm'), 7.250000e+31, -6.7, 10440.0],
               [(3.16, 'atm'), 3.630000e+35, -7.75, 12830.0],
               [(10.0, 'atm'), 2.090000e+35, -7.53, 14050.0],
               [(31.6, 'atm'), 3.840000e+18, -2.44, 5408.0],
               [(100.0, 'atm'), 1.210000e+32, -6.32, 16190.0],
               options='duplicate')
# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !

# Reaction 240
pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3',
               [(0.01, 'atm'), 6.270000e+13, -1.16, 406.3],
               [(0.1, 'atm'), 6.240000e+13, -1.16, 401.4],
               [(0.316, 'atm'), 6.120000e+13, -1.16, 397.0],
               [(1.0, 'atm'), 5.320000e+13, -1.14, 446.7],
               [(3.16, 'atm'), 1.450000e+14, -1.26, 987.7],
               [(10.0, 'atm'), 5.020000e+13, -1.11, 1409.0],
               [(31.6, 'atm'), 1.400000e+70, -20.11, 15430.0],
               [(100.0, 'atm'), 9.210000e+08, 0.25, 855.3],
               options='duplicate')
# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 !
# PLOG/1.000E+02 -1.07E+04       1.33    15620.0/
# PLOG/1.000E+02 1.16E-07        4.81    12010.0/
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________

# Reaction 241
reaction('C2H3 + H <=> C2H2 + H2', [1.700000e+14, 0.0, 0.0])
# \AUTHOR: !\REF:86TSA/ HAM                                                         !

# Reaction 242
reaction('C2H3 + OH <=> C2H2 + H2O', [3.011000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986)        !

# Reaction 243
reaction('C2H3 + CH3 <=> CH4 + C2H2', [3.920000e+11, 0.0, 0.0])
# \AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) !

# Reaction 244
reaction('C2H3 + C2H3 <=> C2H2 + C2H4', [9.600000e+11, 0.0, 0.0])
# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986)        !
# ==============================================================================
# \ENDSUBSPECIES: \C2H3
# ==============================================================================
# ------------------------------------------------------------------------------
# \ENDSUBMECH: \C2H4
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \C2H2
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                          \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION                \A             \N        \EA
# ______________________________________________________________________________

# Reaction 245
reaction('C2H2 + O <=> CH2 + CO', [7.395000e+08, 1.28, 2472.0])
# \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !

# Reaction 246
reaction('C2H2 + O <=> HCCO + H', [2.958000e+09, 1.28, 2472.0])
# \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !

# Reaction 247
reaction('C2H2 + HO2 <=> CH2CO + OH', [6.030000e+09, 0.0, 7949.0])
# \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 !

# Reaction 248
reaction('C2H2 + HCO <=> C2H3 + CO', [1.000000e+07, 2.0, 6000.0])
# \AUTHOR: !\REF:GRI 3.0 AND USC II                               !
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\OH             \A             \N        \EA
# ______________________________________________________________________________

# Reaction 249
pdep_arrhenius('C2H2 + OH <=> CH2CO + H',
               [(0.01, 'atm'), 1.578000e+03, 2.56, -844.5],
               [(0.025, 'atm'), 1.518000e+04, 2.28, -292.1],
               [(0.1, 'atm'), 3.017000e+05, 1.92, 598.1],
               [(1.0, 'atm'), 7.528000e+06, 1.55, 2106.0],
               [(10.0, 'atm'), 5.101000e+06, 1.65, 3400.0],
               [(100.0, 'atm'), 1.457000e+04, 2.45, 4477.0])
# \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !

# Reaction 250
pdep_arrhenius('C2H2 + OH <=> CH3 + CO',
               [(0.01, 'atm'), 4.757000e+05, 1.68, -329.8],
               [(0.025, 'atm'), 4.372000e+06, 1.4, 226.5],
               [(0.1, 'atm'), 7.648000e+07, 1.05, 1115.0],
               [(1.0, 'atm'), 1.277000e+09, 0.73, 2579.0],
               [(10.0, 'atm'), 4.312000e+08, 0.92, 3736.0],
               [(100.0, 'atm'), 8.250000e+05, 1.77, 4697.0])
# \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 !
# ==============================================================================
# \SUBSPECIES: \C2H
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \C2H
# ==============================================================================
# ------------------------------------------------------------------------------
# \ENDSUBMECH: C2H2
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \CH3CHO
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                          \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_ABSTRACTION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\OH             \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \CH3CO
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION           \A             \N        \EA
# ______________________________________________________________________________

# Reaction 251
falloff_reaction('CH3CO (+ M) <=> CH3 + CO (+ M)',
                 kf=[1.070000e+12, 0.63, 16900.0],
                 kf0=[5.650000e+18, -0.97, 14600.0],
                 falloff=Troe(A=0.629, T3=8730000000.0, T1=5.52, T2=76000000.0))
# \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !

# Reaction 252
falloff_reaction('CH3CO (+ M) <=> CH2CO + H (+ M)',
                 kf=[9.413000e+07, 1.917, 44987.2],
                 kf0=[1.516000e+51, -10.27, 55390.0],
                 falloff=Troe(A=0.6009, T3=8103000000.0, T1=667.7, T2=5000000000.0))
# \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________

# Reaction 253
reaction('CH3CO + H <=> CH2CO + H2', [2.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:ESTIMATE !

# Reaction 254
reaction('CH3CO + O <=> CH2CO + OH', [2.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:ESTIMATE !

# Reaction 255
reaction('CH3CO + CH3 <=> CH2CO + CH4', [5.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:ESTIMATE !
# ______________________________________________________________________________
# \REACTIONCLASS: \R+O2                            \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \CH3CO
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \C2H3OH
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                          \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION                \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \C2H3OH
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: CH2CHO
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_DECOMPOSITION           \A             \N        \EA
# ______________________________________________________________________________
# DC CH2CHO(+M)<=>CH2CO+H(+M)                          1.430E+015    -0.150   45600.0  !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !
# DC LOW/                                              6.000E+029    -3.800   43423.9/
# DC TROE/  9.850E-001  3.930E+002  9.800E+009  5.000E+009/
# DC CH2CHO(+M)<=>CH3+CO(+M)                           2.930E+012     0.290   40300.0  !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 !
# DC LOW/                                              9.520E+033    -5.070   41300.0/
# DC TROE/  7.130E-017  1.150E+003  4.990E+009  1.790E+009/
# ==============================================================================
# \ENDSUBSPECIES: \CH2CHO
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \CH3CO3H
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                          \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION          \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R+O2                            \A             \N        \EA
# ______________________________________________________________________________
# DC CH2CHO+O2<=>CH2CO+HO2                             1.880E+005     2.370   23730.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !
# DC PLOG/      0.0100     1.880E+005     2.370     23730.0/
# DC PLOG/      0.1000     1.880E+005     2.370     27370.0/
# DC PLOG/      1.0000     2.510E+005     2.330     23800.0/
# DC PLOG/     10.0000     7.050E+007     1.630     25290.0/
# DC CH2CHO+O2=>CH2O+CO+OH                             2.680E+017    -1.840    6530.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 !
# DC PLOG/      0.0100     2.680E+017    -1.840      6530.0/
# DC PLOG/      0.1000     1.520E+020    -2.580      8980.0/
# DC PLOG/      1.0000     1.650E+019    -2.220     10340.0/
# DC PLOG/     10.0000     8.953E+013    -0.600     10120.0/
# ==============================================================================
# \ENDSUBSPECIES: \CH3CO3H
# ==============================================================================
# ------------------------------------------------------------------------------
# \ENDSUBMECH: \CH3CHO
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \CH2CO
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------

# Reaction 256
falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)',
                 kf=[8.100000e+11, 0.0, 0.0],
                 kf0=[2.690000e+33, -5.11, 7095.0],
                 efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
                 falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0))
# \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________

# Reaction 257
reaction('CH2CO + H <=> HCCO + H2', [1.401000e+15, -0.171, 8783.2])
# \AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 !

# Reaction 258
reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 8000.0])
# \AUTHOR: !\REF:WKM ESTIMATE !

# Reaction 259
reaction('CH2CO + OH <=> HCCO + H2O', [1.000000e+13, 0.0, 2000.0])
# \AUTHOR: !\REF:WKM ESTIMATE !
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION                \A             \N        \EA
# ______________________________________________________________________________

# Reaction 260
reaction('CH2CO + H <=> CH3 + CO', [7.704000e+13, -0.171, 4183.2])
# \AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 !

# Reaction 261
reaction('CH + CH2O <=> H + CH2CO', [9.460000e+13, 0.0, -515.0])
# \AUTHOR: !\REF:REG 2.11                                            !

# Reaction 262
reaction('CH2CO + O <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0])
# \AUTHOR: !\REF:CURRAN ESTIMATE                                     !

# Reaction 263
reaction('CH2CO + OH <=> CH2OH + CO', [2.000000e+12, 0.0, -1010.0])
# \AUTHOR: !\REF:BROWN ET AL. CHEM. PHYS. LETT. 1989, 161, 491.      !

# Reaction 264
reaction('CH2CO + CH3 <=> C2H5 + CO', [4.769000e+04, 2.312, 9468.0])
# \AUTHOR: !\REF:WKM CALCULATION                                     !
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION                \A             \N        \EA
# ______________________________________________________________________________

# Reaction 265
reaction('HCCO + OH => H2 + CO + CO', [1.000000e+14, 0.0, 0.0])
# \AUTHOR: !\REF:WKM CALCULATION !

# Reaction 266
reaction('HCCO + O => H + CO + CO', [8.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:WKM CALCULATION !
# ==============================================================================
# \SUBSPECIES: \HCCO
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION          \A             \N        \EA
# ______________________________________________________________________________

# Reaction 267
three_body_reaction('CH + CO + M <=> HCCO + M', [7.570000e+22, -1.9, 0.0])
# \AUTHOR: !\REF:J. CHEM. PHYS. 108: 6709-6716 1998 !
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION                \A             \N        \EA
# ______________________________________________________________________________

# Reaction 268
reaction('HCCO + O2 => OH + CO + CO', [1.910000e+11, -0.02, 1020.0])
# \AUTHOR: !\REF:KLIPPENSTEIN 2002 !

# Reaction 269
reaction('HCCO + O2 => CO2 + CO + H', [4.780000e+12, -0.142, 1150.0])
# \AUTHOR: !\REF:KLIPPENSTEIN 2002 !

# Reaction 270
reaction('CH + HCCO <=> CO + C2H2', [5.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:REG 2.11          !
# ==============================================================================
# \ENDSUBSPECIES: \HCCO
# ==============================================================================
# ------------------------------------------------------------------------------
# \ENDSUBMECH: \CH2CO
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \C2H5OH
# \MECHCOMMENTS:
# \MECHWARNINGS: KPS, 30/07/2015, LOW TEMPERATURE PATHWAYS FOR ETHANOL RADICALS+O2 ARE FROM VARYING SOURCES. ARE THERE ANY INCONSISTENCIES IN HPL/P-DEPENDENT KINETICS
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                          \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_DECOMPOSITION           \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R+O2           \A             \N        \EA
# ______________________________________________________________________________
# ------------------------------------------------------------------------------
# \ENDSUBMECH: C2H5OH
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \CH3OCH3
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                           \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_DECOMPOSITION            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_O2_PRODUCTS                    \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \QOOH_O2                          \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2_RO2_PRODUCTS                \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \CH3OCH2O2H
# ==============================================================================
# ==============================================================================
# \ENDSUBSPECIES: \CH3OCH2O2H
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \HO2CH2OCHO
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \KHP_UNIMOL                       \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \HO2CH2OCHO
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \OCH2OCHO
# ==============================================================================
# ==============================================================================
# \ENDSUBSPECIES: \OCH2OCHO
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \CH3OCH2O
# ==============================================================================
# ==============================================================================
# \ENDSUBSPECIES: \CH3OCH2O
# ==============================================================================
# ------------------------------------------------------------------------------
# \ENDSUBMECH: \CH3OCH3
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \CH3OCHO
# \MECHCOMMENTS:
# \MECHWARNINGS: KPS, 30/07/2015, ANALOGIES SEEM DATED. SHOULD BE UPDATED AT SOME STAGE
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                       \A             \N        \EA
# ______________________________________________________________________________

# Reaction 271
reaction('CH3O + HCO <=> CH3OH + CO', [9.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:Friedrichs, G.; Davidson, D. F.; Hanson, R. K. Int J. Chem. Kinet. 2004, 36, 157. !
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL DECOMPOSITION           \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_RECOMBIN                     \A             \N        \EA
# ______________________________________________________________________________

# Reaction 272
reaction('IC3H7 + H <=> C2H5 + CH3', [2.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST             !

# Reaction 273
reaction('IC3H7 + OH <=> C3H6 + H2O', [2.410000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !
# DC IC3H7+O<=>CH3COCH3+H                              4.818E+013     0.000       0.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) !
# ______________________________________________________________________________
# \REACTIONCLASS: \R+RO2                            \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \NC3H7O
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \R_BETA_SCISSION                  \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \NC3H7O
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \IC3H7O
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \R_BETA_SCISSION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_O2_PRODUCTS                    \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \IC3H7O
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \R+O2                            \A             \N        \EA
# ______________________________________________________________________________
# NC3H7+O2<=>C3H6+HO2                               3.000E-019     0.000    3000.0 !\AUTHOR: !\REF:REF:CURRAN INC. INT J CHEM KINET 38: 250?75, 2006 !
# IC3H7+O2<=>IC3H7O2     1.0E11  0.0  0.0            !\AUTHOR:  !nour
# PLOG/ 0.01 7.33e+005 1.33 -6345.64/
# PLOG/ 0.1 2.24e+011 -0.105 -3697.87/
# PLOG/ 1 1.54e+018 -2.02 -498.567/
# PLOG/ 10 6.74e+027 -4.85 3779.82/
# PLOG/ 100 1.67e+029 -5.15 5036.45/
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2_ALKENE_HO2                    \A             \N        \EA
# ______________________________________________________________________________
# IC3H7O2<=>C3H6+HO2                                1.224E+09      1.28    30000   !\AUTHOR: !\REF: WARNING NO REFERENCE !nour
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2_QOOH                          \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \QOOH_PRODUCTS                    \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \QOOH_O2_O2QOOH                   \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \O2QOOH_ISOMERISATION              \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \O2QOOH_KHP                       \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \KHP_DECOMP                       \A             \N        \EA
# ______________________________________________________________________________
# ANALOGY TO IC4H7OOH DECOMPOSITION
# ==============================================================================
# \SUBSPECIES: \NC3H7O2H
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                          \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \NC3H7O2H
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2_R_PRODUCTS                  \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \IC3H7O2H
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                          \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2_R_PRODUCTS                  \A             \N        \EA
# ______________________________________________________________________________
# IC3H7O2+CH3O2=>IC3H7O+CH3O+O2                     1.400E+016    -1.610    1860.0 !\AUTHOR: !\REF:ESTIMATE !nour
# IC3H7O2+IC3H7O2=>O2+IC3H7O+IC3H7O                 1.400E+016    -1.610    1860.0 !\AUTHOR: !\REF:ESTIMATE !nour
# IC3H7O2+CH3<=>IC3H7O+CH3O                         7.000E+012     0.000   -1000.0 !\AUTHOR: !\REF:ESTIMATE !nour
# IC3H7O2+IC3H7<=>IC3H7O+IC3H7O                     7.000E+012     0.000   -1000.0 !\AUTHOR: !\REF:ESTIMATE !nour
# IC3H7O2+C3H5-A<=>IC3H7O+C3H5O                     7.000E+012     0.000   -1000.0 !\AUTHOR: !\REF:ESTIMATE !nour
# ==============================================================================
# \ENDSUBSPECIES: \IC3H7O2H
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: C3H6O1-2/C3H6O1-3
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                  \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: C3H6O1-2/C3H6O1-3
# ==============================================================================
# ------------------------------------------------------------------------------
# \ENDSUBMECH: C3H8
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \C3H6
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________
# C2H3+CH3(+M)<=>C3H6(+M)                           2.500E+013     0.000       0.0  !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !
# LOW/                                              4.270E+058   -11.940    9769.8/
# TROE/  1.750E-001  1.341E+003  6.000E+004  1.014E+004/

# Reaction 274
pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H',
               [(0.01, 'atm'), 4.120000e+29, -4.95, 8000.0],
               [(0.1, 'atm'), 4.860000e+30, -5.03, 11300.0],
               [(1.0, 'atm'), 5.300000e+29, -4.57, 14400.0],
               [(10.0, 'atm'), 1.320000e+30, -4.54, 19300.0],
               [(100.0, 'atm'), 5.160000e+28, -4.03, 23800.0],
               options='duplicate')
# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !

# Reaction 275
pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H',
               [(0.01, 'atm'), 5.730000e+15, -0.77, 1195.9],
               [(0.1, 'atm'), 2.060000e+13, -0.074, 1428.7],
               [(1.0, 'atm'), 4.480000e+10, 0.6, 1421.6],
               [(10.0, 'atm'), 4.100000e+06, 1.71, 1056.9],
               [(100.0, 'atm'), 1.370000e-01, 3.91, -353.55],
               options='duplicate')
# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !

# Reaction 276
pdep_arrhenius('C3H6 <=> C2H3 + CH3',
               [(0.01, 'atm'), 1.880000e+78, -18.7, 130000.0],
               [(0.1, 'atm'), 8.730000e+76, -17.9, 132000.0],
               [(1.0, 'atm'), 5.800000e+75, -17.2, 134000.0],
               [(10.0, 'atm'), 8.120000e+71, -15.8, 136000.0],
               [(100.0, 'atm'), 2.150000e+64, -13.4, 135000.0])
# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
# dup
# C3H6<=>C2H3+CH3                                              +1.6900000E+059 -1.3600000E+001 +1.1329000E+005   !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM?
# PLOG /        +1.0000000E-002 +1.6900000E+059 -1.3600000E+001 +1.1329000E+005 /
# PLOG /        +1.0000000E-001 +2.0000000E+060 -1.3700000E+001 +1.1489000E+005 /
# PLOG /        +1.0000000E+000 +6.7000000E+054 -1.1800000E+001 +1.1384000E+005 /
# PLOG /        +1.0000000E+001 +1.0600000E+047 -9.2700000E+000 +1.1151000E+005 /
# PLOG /        +1.0000000E+002 +7.2900000E+038 -6.7000000E+000 +1.0874000E+005 /
# dup

# Reaction 277
pdep_arrhenius('C3H6 <=> C3H5-A + H',
               [(0.01, 'atm'), 9.160000e+74, -17.6, 120000.0],
               [(0.1, 'atm'), 1.730000e+70, -16.0, 120000.0],
               [(1.0, 'atm'), 1.080000e+71, -15.9, 124860.0],
               [(10.0, 'atm'), 6.400000e+65, -14.2, 125000.0],
               [(100.0, 'atm'), 8.050000e+56, -11.5, 122000.0],
               options='duplicate')
# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !
# 6.40E+65        -1.42E+01       1.25E+05
# 8.05E+56        -1.15E+01       1.22E+05

# Reaction 278
pdep_arrhenius('C3H6 <=> C3H5-A + H',
               [(0.01, 'atm'), 2.980000e+54, -12.3, 101200.0],
               [(0.1, 'atm'), 1.370000e+43, -8.87, 96365.0],
               [(1.0, 'atm'), 6.280000e+42, -8.51, 98004.0],
               [(10.0, 'atm'), 4.730000e+35, -6.26, 95644.0],
               [(100.0, 'atm'), 4.340000e+28, -4.06, 93114.0],
               options='duplicate')
# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION
# ______________________________________________________________________________

# Reaction 279
reaction('C3H6 + H <=> C3H5-A + H2', [3.644000e+05, 2.455, 4361.2])
# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE?                                         !

# Reaction 280
reaction('C3H6 + O2 <=> C3H5-A + HO2', [5.960000e+19, -1.67, 46192.1])
# \AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE                                        !

# Reaction 281
reaction('C3H6 + O <=> C3H5-A + OH', [1.050000e+11, 0.7, 5884.0])
# \AUTHOR: !\REF: ANALOGY WITH C2H4   !AC 5.240E+011                                                     !

# Reaction 282
reaction('C3H6 + OH <=> C3H5-A + H2O', [7.430000e+05, 2.072, 1050.8])
# \AUTHOR: !\REF: WARNING: NO REFERENCE  !AC 4.46E+006                                        !

# Reaction 283
reaction('C3H6 + HO2 <=> C3H5-A + H2O2', [3.070000e-02, 4.403, 13547.2])
# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE?                                         !

# Reaction 284
reaction('C3H6 + CH3 <=> C3H5-A + CH4', [2.210000e+00, 3.5, 5675.0])
# \AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988)                   !

# Reaction 285
reaction('C3H6 + CH3O <=> C3H5-A + CH3OH', [8.400000e+10, 0.0, 2600.0])
# \AUTHOR: !\REF: BILL                                                                !
# DC C3H6+CH3O2<=>C3H5-A+CH3O2H                        7.680E-002     4.403   13547.2 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2                                                  !
# DC C3H6+C2H5<=>C3H5-A+C2H6                           1.000E+011     0.000    9800.0 !\AUTHOR: !\REF: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) !
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ADDITION\O
# ______________________________________________________________________________
# C3H6+O<=>C2H5+HCO                                 7.450E+006     1.880     183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !
# C3H6+O=>CH2CO+CH3+H                               3.050E+006     1.880     183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 !
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ADDITION\H
# ______________________________________________________________________________
# PLOG/    100.0000    -6.450E+031    -5.851      8177.8/
# PLOG/    100.0000     7.240E+026    -4.210      6825.0/

# Reaction 286
pdep_arrhenius('C3H6 + H <=> C2H4 + CH3',
               [(0.0013, 'atm'), 1.540000e+09, 1.35, 2542.0],
               [(0.04, 'atm'), 7.880000e+10, 0.87, 3599.6],
               [(1.0, 'atm'), 2.670000e+12, 0.47, 5431.1],
               [(10.0, 'atm'), 9.250000e+22, -2.6, 12898.0],
               [(100.0, 'atm'), 1.320000e+23, -2.42, 16500.0],
               options='duplicate')
# \AUTHOR: !\REF: CURRAN EST !

# Reaction 287
pdep_arrhenius('C3H6 + H <=> C2H4 + CH3',
               [(0.0013, 'atm'), 1.000000e-10, 0.0, 0.0],
               [(0.04, 'atm'), 1.000000e-10, 0.0, 0.0],
               [(1.0, 'atm'), 1.000000e-10, 0.0, 0.0],
               [(10.0, 'atm'), 1.240000e+05, 2.52, 3679.1],
               [(100.0, 'atm'), 2.510000e+03, 2.91, 3980.9],
               options='duplicate')
# \AUTHOR: !\REF: CURRAN EST !

# Reaction 288
pdep_arrhenius('C3H6 + H <=> IC3H7',
               [(0.0013, 'atm'), 1.350000e+44, -10.68, 8196.4],
               [(0.04, 'atm'), 2.110000e+57, -14.23, 15147.0],
               [(1.0, 'atm'), 3.260000e+61, -14.94, 20161.0],
               [(10.0, 'atm'), 5.300000e+56, -13.12, 20667.0],
               [(100.0, 'atm'), 1.110000e+50, -10.8, 20202.0],
               options='duplicate')
# \AUTHOR: !\REF: CURRAN EST !

# Reaction 289
pdep_arrhenius('C3H6 + H <=> IC3H7',
               [(0.0013, 'atm'), 2.170000e+130, -32.58, 136140.0],
               [(0.04, 'atm'), 2.250000e+29, -5.84, 4241.9],
               [(1.0, 'atm'), 1.060000e+30, -5.63, 5613.4],
               [(10.0, 'atm'), 6.110000e+26, -4.44, 5182.3],
               [(100.0, 'atm'), 2.730000e+23, -3.26, 4597.0],
               options='duplicate')
# \AUTHOR: !\REF: CURRAN EST !
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ADDITION\HO2
# ______________________________________________________________________________

# Reaction 290
pdep_arrhenius('C3H6 + HO2 <=> IC3H7 + O2',
               [(0.013, 'atm'), 1.020000e+07, 1.16, 10273.0],
               [(0.9869, 'atm'), 1.310000e+20, -2.58, 19078.0],
               [(9.87, 'atm'), 4.140000e+28, -4.92, 26212.0],
               [(98.69, 'atm'), 8.870000e+22, -3.09, 26586.0])
# \AUTHOR: !\REF: WARNING !
# ______________________________________________________________________________
# \REACTIONCLASS: \R_DECOMPOSITION
# ______________________________________________________________________________
# ! WARNING: PART OF PROPYNE/ALLENE+H PES SO HAS BEEN LOCATED THERE TO KEEP RATE CONSTANTS TOGETHER
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_ABSTRACTION
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_RECOMB
# ______________________________________________________________________________

# Reaction 291
reaction('C3H5-A + C2H5 <=> C2H4 + C3H6', [4.000000e+11, 0.0, 0.0])
# \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). !

# Reaction 292
reaction('C3H5-A + HCO <=> C3H6 + CO', [6.000000e+13, 0.0, 0.0])
# \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000    !
# ______________________________________________________________________________
# \REACTIONCLASS: \R+O
# ______________________________________________________________________________
# DC C3H5-A+O<=>C2H3CHO+H                              6.000E+013     0.000       0.0 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !
# ______________________________________________________________________________
# \REACTIONCLASS: \R+OH
# ______________________________________________________________________________
# DC C3H5-A+OH=>C2H3CHO+H+H                            5.300E+037    -6.710   29306.0 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. !
# DC PLOG/      0.1000     5.300E+037    -6.710     29306.0/
# DC PLOG/      1.0000     4.200E+032    -5.160     30126.0/
# DC PLOG/     10.0000     1.600E+020    -1.560     26330.0/
# ______________________________________________________________________________
# \REACTIONCLASS: \R+O2
# ______________________________________________________________________________

# Reaction 293
pdep_arrhenius('C3H5-A + O2 <=> CH3CO + CH2O',
               [(1.0, 'atm'), 1.190000e+15, -1.01, 20128.0],
               [(10.0, 'atm'), 7.140000e+15, -1.21, 21046.0])
# \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !
# DC C3H5-A+O2<=>C2H3CHO+OH                            1.820E+013    -0.410   22859.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 !
# DC PLOG/      1.0000     1.820E+013    -0.410     22859.0/
# DC PLOG/     10.0000     2.470E+013    -0.450     23017.0/
# ______________________________________________________________________________
# \REACTIONCLASS: \R_HO2
# ______________________________________________________________________________
# C3H5-A+HO2<=>AC3H5OOH                             1.000E+011     0.000       0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346
# PLOG/      0.0100     1.910E+031    -7.230      1336.2/
# PLOG/      0.1000     6.310E+042   -10.300      5568.9/
# PLOG/      1.0000     1.030E+045   -10.600      7851.5/
# PLOG/     10.0000     2.790E+037    -7.920      6497.9/
# PLOG/    100.0000     1.440E+032    -6.010      6053.6/
# DC C3H5-A+HO2<=>C2H3CHO+H2O                          1.000E+011     0.000       0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346
# DC PLOG/      0.0100     1.090E+000     3.010     -3421.1/
# DC PLOG/      0.1000     6.350E+001     2.500     -2341.4/
# DC PLOG/      1.0000     6.050E+005     1.390       595.1/
# DC PLOG/     10.0000     3.100E+005     1.590      2677.6/
# DC PLOG/    100.0000     5.070E-005     4.590       927.5/
# AC3H5OOH<=>C2H3CHO+H2O                            1.000E+011     0.000       0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346
# PLOG/      0.0100     1.990E+050   -12.700     53531.9/
# PLOG/      0.1000     4.720E+047   -11.500     54360.9/
# PLOG/      1.0000     1.500E+040    -8.840     53179.2/
# PLOG/     10.0000     2.540E+028    -5.000     49919.4/
# PLOG/    100.0000     1.480E+016    -1.120     45949.3/
# AC3H5OOH<=>C3H5O+OH                               1.000E+011     0.000       0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346
# PLOG/      0.0100     1.490E+058   -13.900     54266.9/
# PLOG/      0.1000     1.800E+054   -12.400     54193.8/
# PLOG/      1.0000     3.360E+046    -9.810     52468.5/
# PLOG/     10.0000     2.390E+036    -6.540     49429.0/
# PLOG/    100.0000     1.280E+027    -3.610     46333.1/
# DC C2H3+CH2O<=>C2H3CHO+H                             1.000E+011     0.000       0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346
# DC PLOG/      0.0010     2.600E+004     2.260      1510.3/
# DC PLOG/      0.0100     5.130E+004     2.170      1675.5/
# DC PLOG/      0.1000     3.990E+005     1.910      2218.3/
# DC PLOG/      1.0000     1.750E+007     1.450      3428.0/
# DC PLOG/     10.0000     1.350E+009     0.933      5173.0/
# DC PLOG/    100.0000     2.240E+011     0.357      8001.3/
# DC PLOG/   1000.0000     6.010E+005     2.090      7895.6/

# Reaction 294
pdep_arrhenius('C2H3 + CH2O <=> C2H4 + HCO',
               [(0.001, 'atm'), 1.110000e+07, 1.09, 1807.2],
               [(0.01, 'atm'), 2.470000e+07, 0.993, 1994.9],
               [(0.1, 'atm'), 2.470000e+08, 0.704, 2596.2],
               [(1.0, 'atm'), 1.420000e+10, 0.209, 3934.2],
               [(10.0, 'atm'), 3.450000e+13, -0.726, 6944.3],
               [(100.0, 'atm'), 3.310000e+14, -0.866, 10965.7],
               [(1000.0, 'atm'), 1.650000e+01, 3.17, 9399.8])
# \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346
# ______________________________________________________________________________
# \REACTIONCLASS: \R+CH3O2
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\OH
# ______________________________________________________________________________
# C3H6+OH<=>C3H6OH1-2                               5.100E+054   -20.700   32402.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !
# PLOG/      0.0013     2.300E+078   -20.700     32402.0/
# PLOG/      0.0100     2.740E+077   -20.000     33874.0/
# PLOG/      0.0130     1.070E+076   -19.580     32874.0/
# PLOG/      0.0250     3.680E+073   -18.790     31361.0/
# PLOG/      0.1000     1.040E+068   -17.010     27909.0/
# PLOG/      0.1315     7.230E+066   -16.640     27162.0/
# PLOG/      1.0000     1.950E+059   -14.170     23079.0/
# PLOG/     10.0000     7.580E+053   -12.230     22976.0/
# PLOG/    100.0000     1.430E+048   -10.230     23772.0/
# DUP
# C3H6+OH<=>C3H6OH1-2                               1.420E+036   -15.840   11594.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !
# PLOG/      0.0013     6.410E+059   -15.840     11594.0/
# PLOG/      0.0100     7.280E+059   -15.510     12898.0/
# PLOG/      0.0130     2.790E+059   -15.340     12913.0/
# PLOG/      0.0250     2.650E+058   -14.930     12936.0/
# PLOG/      0.1000     1.350E+056   -14.040     12945.0/
# PLOG/      0.1315     3.980E+055   -13.850     12887.0/
# PLOG/      1.0000     1.550E+050   -12.040     11493.0/
# PLOG/     10.0000     6.410E+041    -9.350      8921.0/
# PLOG/    100.0000     2.300E+032    -6.310      6088.0/
# DUP
# C3H6+OH<=>C3H6OH2-1                               5.100E+054   -20.700   32402.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !
# PLOG/      0.0013     2.140E+059   -15.840     11594.0/
# PLOG/      0.0100     2.430E+059   -15.510     12898.0/
# PLOG/      0.0130     9.300E+058   -15.340     12913.0/
# PLOG/      0.0250     8.830E+057   -14.930     12936.0/
# PLOG/      0.1000     4.500E+055   -14.040     12945.0/
# PLOG/      0.1315     1.330E+055   -13.850     12887.0/
# PLOG/      1.0000     5.180E+049   -12.040     11493.0/
# PLOG/     10.0000     2.140E+041    -9.350      8921.0/
# PLOG/    100.0000     7.650E+031    -6.310      6088.0/
# DUP
# C3H6+OH<=>C3H6OH2-1                               1.420E+036   -15.840   11594.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 !
# PLOG/      0.0013     7.680E+077   -20.700     32402.0/
# PLOG/      0.0100     9.130E+076   -20.000     33874.0/
# PLOG/      0.0130     3.550E+075   -19.580     32874.0/
# PLOG/      0.0250     1.230E+073   -18.790     31361.0/
# PLOG/      0.1000     3.450E+067   -17.010     27909.0/
# PLOG/      0.1315     2.410E+066   -16.640     27162.0/
# PLOG/      1.0000     6.500E+058   -14.170     23079.0/
# PLOG/     10.0000     2.530E+053   -12.230     22976.0/
# PLOG/    100.0000     4.780E+047   -10.230     23772.0/
# DUP
# ==============================================================================
# \SUBSPECIES: \C3H5OH
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_DECOMPOSITION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_O2_PRODUCTS                    \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \C3H5OH
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \C3H6OH2-1/C3H6OH2-1
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_DECOMPOSITION           \A             \N        \EA
# ______________________________________________________________________________
# CH3COCH3+H<=>C3H6OH2-1                            8.000E+012     0.000    9500.0 !\AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 !
# ______________________________________________________________________________
# \REACTIONCLASS: \R_O2_ALKENE_HO2                 \A             \N        \EA
# ______________________________________________________________________________
# C3H6OH2-1+O2<=>CH3COCH3+HO2                       1.500E+012     0.000    5000.0 !\AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 !
# ______________________________________________________________________________
# \REACTIONCLASS: \R+O2
# ______________________________________________________________________________-
# C3H6OH1-2+O2<=>HOC3H6O2                           1.200E+011     0.000   -1100.0    !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. !
# C3H6OH2-1+O2<=>HOC3H6O2                           1.200E+011     0.000   -1100.0    !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. !
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# \REACTIONCLASS: \AROMATIC_GROWTH                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_CAT_ISO                        \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                 A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ADDITION\H                     \A             \N        \EA
# ______________________________________________________________________________

# Reaction 295
pdep_arrhenius('C2H2 + CH3 <=> C3H5-A',
               [(0.1, 'atm'), 8.200000e+53, -13.32, 33200.0],
               [(1.0, 'atm'), 2.680000e+53, -12.82, 35730.0],
               [(2.0, 'atm'), 3.640000e+52, -12.46, 36127.0],
               [(5.0, 'atm'), 1.040000e+51, -11.89, 36476.0],
               [(10.0, 'atm'), 4.400000e+49, -11.4, 36700.0],
               [(100.0, 'atm'), 3.800000e+44, -9.63, 37600.0])
# \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 !
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ADDITION\O                     \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ADDITION\OH                    \A             \N        \EA
# ______________________________________________________________________________
# CH3CHCHO<=>C2H3CHO+H                              4.164E+012    -0.020   32410.0 !\AUTHOR: !\REF: PELUCCHI ECM 2013                                   !
# \MISC
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ADDITION\HO2                   \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ADDITION\CH2                   \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \C3H3
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_PRODUCTS                      \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R+HO2                            \A             \N        \EA
# ______________________________________________________________________________
# \C2HCHO
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_RECOMB\H                    \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_RECOMB\OH                   \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \C3H2
# ==============================================================================
# ==============================================================================
# \ENDSUBSPECIES: \C3H2
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \AROMATIC_GROWTH                     \A             \N        \EA
# ______________________________________________________________________________
# ------------------------------------------------------------------------------
# \ENDSUBMECH: C3H4-A/C3H4-P
# ------------------------------------------------------------------------------
# ==============================================================================
# \SUBSPECIES: \CH3CHCO
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_LUMPED                     \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \CH3CHCO
# ==============================================================================
# ------------------------------------------------------------------------------
# \SUBMECH: \CH3COCH3
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                           \A             \N        \EA
# ______________________________________________________________________________
# DC CH3COCH3<=>CH3CO+CH3                              2.050E+058   -12.796  100030.1 !\AUTHOR: !\REF: SAXENA ET AL. PROCEEDINGS. 32 123-130 (2009) !
# DC PLOG/      0.0100     2.050E+058   -12.796    100030.1/
# DC PLOG/      0.1000     3.300E+051   -10.574     98221.2/
# DC PLOG/      1.0000     1.310E+042    -7.657     94660.6/
# DC PLOG/     10.0000     2.160E+033    -4.989     90916.5/
# DC PLOG/    100.0000     9.400E+028    -3.669     89022.8/
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R+HO2                             \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R+O2                             \A             \N        \EA
# ______________________________________________________________________________
# ------------------------------------------------------------------------------
# \ENDSUBMECH: \CH3COCH3
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \C2H3CHO
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________
# DC C2H3+HCO<=>C2H3CHO                                1.810E+013     0.000       0.0 !\AUTHOR: !\REF:ESTIMATE !
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION            \A             \N        \EA
# ______________________________________________________________________________
# ------------------------------------------------------------------------------
# \ENDSUBMECH: CH3COCH3
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \C2H5CHO
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_H_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_UNIMOL                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R+HO2                            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_BETA_SCISSION                   \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R+O2                              \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \PC4H9O2
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2+RH_RO2H_R                    \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2+R_PRODUCTS                   \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \KHP_DECOMP                      \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2+RO2_PRODUCTS                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2_QOOH                         \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2_ALKENE_HO2                    \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \SC4H9O2
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2+RH_RO2H_R                    \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2+RO2_PRODUCTS                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2+R_PRODUCTS                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \KHP_DECOMP                      \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2+QOOH                         \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2+ALKENE_HO2                   \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \QOOH_ALKENE_HO2                   \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \QOOH_CYC_ETH_OH                   \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \C4_CYC_ETH
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \LUMPED_ABSTRACTION               \A             \N        \EA
# ______________________________________________________________________________
# \\WARNING: KPS, 22/07/2015 THESE SPECIES HAVE BEEN MOVED FROM KUIWENS C6/C7 MECHANISM
# ==============================================================================
# \ENDSUBSPECIES: \C4_CYC_ETH
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \QOOH_DECOMP                      \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \QOOH+O2_PRODUCTS                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \O2QOOH_ALKENEKHP_HO2             \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \O2QOOH_POOH                       \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \POOH_PRODUCTS1                     \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \POOH_PRODUCTS2                     \A             \N        \EA
# ______________________________________________________________________________
# C4H71-1,2OOH<=>NC4KET12+OH                        9.000E+014     0.000     1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
# C4H71-1,3OOH<=>NC4KET13+OH                        9.000E+014     0.000     1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
# C4H72-1,2OOH<=>NC4KET21+OH                        9.000E+014     0.000     1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
# C4H71-1,4OOH<=>NC4KET14+OH                        9.000E+014     0.000     1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
# C4H72-2,3OOH<=>NC4KET23+OH                        9.000E+014     0.000     1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
# C4H72-2,4OOH<=>NC4KET24+OH                        9.000E+014     0.000     1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
# ______________________________________________________________________________
# \REACTIONCLASS: \ALKENEKHP_DECOMP                        \A             \N        \EA
# ______________________________________________________________________________
# 16_03!C4H71-4OOH=>CH2O+C3H5-A+OH                        1.500E+016     0.000    42000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A !
# ______________________________________________________________________________
# \REACTIONCLASS: \KHP_DECOMP                        \A             \N        \EA
# ______________________________________________________________________________
# ------------------------------------------------------------------------------
# \ENDSUBMECH: \C4H10
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \IC4H10
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ISOMERISATION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_BETA_SCISSION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_RO2                            \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \TC4H9O
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \R_BETA_SCISSION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_O2                             \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \TC4H9O
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \IC4H9O
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_BETA_SCISSION                 \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \IC4H9O
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \IC3H7CHO\IC4H8O\SC4H7OH-I
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                  \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \TC3H6CHO
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_DECOMPOSITION            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_RH_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_O2_RO2                         \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_HO2_PRODUCTS                    \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_OH_TERMINATION                 \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \IC3H5CHO
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_DECOMPOSITION            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_DECOMPOSITION            \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \IC3H5CHO
# ==============================================================================
# ==============================================================================
# \ENDSUBSPECIES: \TC3H6CHO
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \SC4H7OH-I
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \R_CAT_ISO                    \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_PRODUCTS            \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \SC4H7OH-I
# ==============================================================================
# ==============================================================================
# \ENDSUBSPECIES: \IC3H7CHO\IC4H8O
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \R_O2_ALKENE_HO2                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_O2_RO2                        \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2_ALKENE_HO2                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2_QOOH                        \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \QOOH_DECOMP                      \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \CC4H8O
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \CC4H8O
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \QOOH_O2                         \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \O2QOOH_PRODUCTS                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \POOH_DECOMP                      \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \IC4KETII\IC4KETIT
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                      \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: IC4KETII\IC4KETIT
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2_RO2                           \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RO2_R                            \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \IC4H9O2H
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \TC4H9O2H
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# ------------------------------------------------------------------------------
# \ENDSUBMECH:  \IC4H10
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \IC4H8
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RA_DECOMPOSITION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RA_HO2_PRODUCTS                    \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_CH3O2_PRODUCTS                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_IC4H7O2_PRODUCCTS                   \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_RO2                             \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RA_RA_RECOMBINATION                      \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RS_R_PRODUCTS                      \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RS_O2_PRODUCTS                      \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RA_O2                             \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RAO2_ISOMERISATION                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RAO2_DECOMPOSITION                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RAO2_ISOMERISATION_PRODUCTS_DECOMP \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RAO2_RAO2                          \A             \N        \EA
# ______________________________________________________________________________
#  IC4H8+HO2<=>IC4H7+H2O2 DIVIDED BY 2
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\H               \A             \N        \EA
# ______________________________________________________________________________
# PLOG/    100.0000    -6.450E+031    -5.851      8177.8/
# DIVIDED BY 3 TO HAVE BETTER PREDICTION OF PROPENE IN FR
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\HO2              \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\O               \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\OH               \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \ROH_O2                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \O2ROH_O2_PRODUCTS                \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH
# ==============================================================================
# ==============================================================================
# \ENDSUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \IC4H7OH
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                           \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# \IC4H6OH
# \IC4H7O
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_DECOMPOSITION           \A             \N        \EA
# ______________________________________________________________________________
# \\WARNING: OTHER IC4H7O DECOMPOSITIONS ARE IN THE IC4H8 MECAHNISM
# ______________________________________________________________________________
# \REACTIONCLASS: \R_HO2                             \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\H                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_ABSCRACTION                   \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \IC4H7OH
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \IC3H6OHCHO
# ==============================================================================
# ==============================================================================
# \ENDSUBSPECIES: \IC3H6OHCHO
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \TC3H6OH
# ==============================================================================
# ==============================================================================
# \ENDSUBSPECIES: \TC3H6OH
# ==============================================================================
# ------------------------------------------------------------------------------
# \ENDSUBMECH:  \IC4H8
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \C4H8-1\C4H8-2
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________

# Reaction 296
falloff_reaction('C3H5-A + CH3 (+ M) <=> C4H8-1 (+ M)',
                 kf=[1.000000e+14, -0.32, -262.3],
                 kf0=[3.910000e+60, -12.81, 6250.0],
                 efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
                 falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.4))
# \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917

# Reaction 297
falloff_reaction('C2H5 + C2H3 (+ M) <=> C4H8-1 (+ M)',
                 kf=[1.500000e+13, 0.0, 0.0],
                 kf0=[1.550000e+56, -11.79, 8984.5],
                 efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0',
                 falloff=Troe(A=0.198, T3=2277.9, T1=60000.0, T2=5723.2))
# \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# *******************************************ABSTRACTION BY OH****************************************!
# **************************************** ABSTRACTION BY HO2******************************************!
# ______________________________________________________________________________
# \REACTIONCLASS: \R_DECOMPOSITION                   \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RA_HO2_PRODUCTS                    \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RA_RO2_PRODUCTS                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RA_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RA_RA_RECOMBINATION                      \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RP_O2                             \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RSP_O2                             \A             \N        \EA
# ______________________________________________________________________________
# 16_03!C2H3CHO+CH3<=>C4H7O1-1                                    7.26E+03        2.43       8960      !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2
# ______________________________________________________________________________
# \REACTIONCLASS: \RSV_O2                             \A             \N        \EA
# ______________________________________________________________________________
# 16_03!CH2CO+C2H5<=>C4H7O1-2                                     7.26E+03        2.43       8960      !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2
# 16_03!CH3CHCO+CH3<=>C4H7O2-2                                    7.26E+03        2.43       8960      !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\H               \A             \N        \EA
# ______________________________________________________________________________
# *******************************************H ADDITION*********************************************!

# Reaction 298
pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5',
               [(0.001, 'atm'), 2.550000e+06, 1.93, 5564.0],
               [(0.01, 'atm'), 5.560000e+06, 1.83, 5802.0],
               [(0.1, 'atm'), 1.210000e+09, 1.18, 7472.0],
               [(1.0, 'atm'), 9.470000e+16, -1.03, 13413.0],
               [(10.0, 'atm'), 4.500000e+28, -4.24, 23618.0],
               [(100.0, 'atm'), 7.020000e+32, -5.22, 31754.0],
               options='duplicate')
# \AUTHOR: !\REF: !
#  FIT FROM 500-2000 K ERROR IN FIT 2%
#  FIT FROM 500-2000 K ERROR IN FIT 2%
#  FIT FROM 500-2000 K ERROR IN FIT 1%
#  FIT FROM 500-2000 K ERROR IN FIT 6%
#  FIT FROM 500-2000 K ERROR IN FIT 7%
#  FIT FROM 500-2000 K ERROR IN FIT 18%

# Reaction 299
pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5',
               [(0.001, 'atm'), 3.450000e+07, 1.81, 2263.0],
               [(0.01, 'atm'), 8.060000e+07, 1.71, 2522.0],
               [(0.1, 'atm'), 1.180000e+10, 1.1, 4077.0],
               [(1.0, 'atm'), 6.020000e+15, -0.49, 8452.0],
               [(10.0, 'atm'), 7.580000e+21, -2.14, 14245.0],
               [(100.0, 'atm'), 2.290000e+21, -1.87, 17243.0],
               options='duplicate')
# \AUTHOR: !\REF: !
#  FIT FROM 500-2000 K ERROR IN FIT 0%
#  FIT FROM 500-2000 K ERROR IN FIT 0%
#  FIT FROM 500-2000 K ERROR IN FIT 2%
#  FIT FROM 500-2000 K ERROR IN FIT 5%
#  FIT FROM 500-2000 K ERROR IN FIT 6%
#  FIT FROM 500-2000 K ERROR IN FIT 15%

# Reaction 300
pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3',
               [(0.001, 'atm'), 7.830000e+09, 1.17, 1442.0],
               [(0.01, 'atm'), 3.390000e+10, 1.0, 1895.0],
               [(0.1, 'atm'), 3.700000e+13, 0.14, 4127.0],
               [(1.0, 'atm'), 4.570000e+19, -1.54, 9061.0],
               [(10.0, 'atm'), 8.570000e+23, -2.66, 14140.0],
               [(100.0, 'atm'), 1.320000e+20, -1.46, 15383.0],
               options='duplicate')
# \AUTHOR: !\REF: !
#  FIT FROM 500-2000 K ERROR IN FIT 0%
#  FIT FROM 500-2000 K ERROR IN FIT 1%
#  FIT FROM 500-2000 K ERROR IN FIT 3%
#  FIT FROM 500-2000 K ERROR IN FIT 5%
#  FIT FROM 500-2000 K ERROR IN FIT 7%
#  FIT FROM 500-2000 K ERROR IN FIT 20%

# Reaction 301
pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3',
               [(0.001, 'atm'), 1.800000e+06, 1.76, 5900.0],
               [(0.01, 'atm'), 3.460000e+06, 1.68, 6100.0],
               [(0.1, 'atm'), 4.020000e+08, 1.1, 7574.0],
               [(1.0, 'atm'), 1.210000e+16, -0.99, 13175.0],
               [(10.0, 'atm'), 7.140000e+27, -4.23, 23319.0],
               [(100.0, 'atm'), 1.000000e+33, -5.49, 31922.0],
               options='duplicate')
# \AUTHOR: !\REF: !
#  FIT FROM 500-2000 K ERROR IN FIT 2%
#  FIT FROM 500-2000 K ERROR IN FIT 2%
#  FIT FROM 500-2000 K ERROR IN FIT 1%
#  FIT FROM 500-2000 K ERROR IN FIT 5%
#  FIT FROM 500-2000 K ERROR IN FIT 7%
#  FIT FROM 500-2000 K ERROR IN FIT 18%
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ADDITION\OH                    \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \PC4H8OH-2_O2_PRODUCTS                      \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \SC4H8OH-1_O2_PRODUCTS                      \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \SC4H8OH-3_O2_PRODUCTS                      \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\O               \A             \N        \EA
# ______________________________________________________________________________

# Reaction 302
reaction('C4H8-1 + O => CH2CO + C2H5 + H', [3.050000e+06, 1.88, 183.0])
# \AUTHOR: !\REF:ANALOGY WITH C3H6+O
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\HO2               \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\RO2               \A             \N        \EA
# ______________________________________________________________________________
# ------------------------------------------------------------------------------
# \ENDSUBMECH: \C4H8-1\C4H8-2
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \C4H6
# \MECHCOMMENTS:  KPS, 22/07/2015 TWO ABSTRACTION REACTIONS FROM C4H6 ARE DEFINED IN THE WRONG DIRECTION. THERE APPEARS TO BE MANY MANY INCONSITENCIES FOR THE DECOMPOSITION OF C4H7 AND C4H5 RADICALS: TREAT ALL OR NONE AS PRESSURE-DEPENDENT??
# \MECHWARNINGS:                  C4H4O IS STILL BEING USED FOR FURAN/VINYL KETENE
# \MECHWARNINGS:  KPS, 03/08/2015 CH3CHCHCHO HAS BEEN RENAMED SC3H5CHO BY SOMEONE IN BASEMECH_2907_C7.INP THIS CHANGE MUST BE DISCUSSED.
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                           \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ADDITION\H                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ADDITION\O                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ADDITION\OH                 \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_ADDITION\HO2                  \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                           \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \FURAN
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                           \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: FURAN
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_DECOMPOSITION           \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_PRODUCTS                     \A             \N        \EA
# ______________________________________________________________________________
# \C2
# ______________________________________________________________________________
# \REACTIONCLASS: \AROMATIC_GROWTH                  \A             \N        \EA
# ______________________________________________________________________________
# ------------------------------------------------------------------------------
# \ENDSUBMECH:  \C4H6
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \C4H612
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                           \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                  \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \H_CAT_ISO                         \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\H                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\O                \A             \N        \EA
# ______________________________________________________________________________
# ------------------------------------------------------------------------------
# \ENDSUBMECH:  \C4H612
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \C4H6-2
# \MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ/YL WORK
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \ENDSUBMECH:  \C4H6-2
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \C4H4
# \MECHCOMMENTS:  THE C3H3+HCCO REACTION IS HARD TO FIND A LOCATION FOR. DOES THIS REACTION PROCEED THROUGH 1,3,4-PENTATRIENE-1-ONE? KPS HAS CHEMISTRY IN FURANS MECHANISM.
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\H                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\O                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\OH              \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_DECOMPOSITION             \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_R_PRODUCTS                      \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \AROMATIC_GROWTH                   \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \MISCELLANEOUS                     \A             \N        \EA
# ______________________________________________________________________________
# ------------------------------------------------------------------------------
# \ENDSUBMECH:  \C4H4
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \C4H2
# \MECHCOMMENTS:
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                            \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\OH              \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \AROMATIC_GROWTH                   \A             \N        \EA
# ______________________________________________________________________________
# ------------------------------------------------------------------------------
# \ENDSUBMECH:  \C4H2
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \NC3H7CHO
# \MECHCOMMENTS:  THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4/C5 INTERMEDIATES. MATTEO PELUCCHI ALDEHYDES MECHANISMS NEED TO BE INCORPORATED.
# \MECHCOMMENTS:  NAMING SCHEMES FOR PELUCCHI ALDEHYDE CHEMISTRY MAY BE DIFFERENT IN HIS MECHANISM
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                          \A             \N        \EA
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_DECOMP                   \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \SUBSPECIES: \C2H5CHCO
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION                   \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \C2H5CHCO
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \SC3H5CHO
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                           \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RH_R_ABSTRACTION                   \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\H                \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_DECOMPOSITION                  \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \SC3H5CHO
# ==============================================================================
# ==============================================================================
# \SUBSPECIES: \C2H3COCH3
# ==============================================================================
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION                  \A             \N        \EA
# ______________________________________________________________________________
# ==============================================================================
# \ENDSUBSPECIES: \C2H3COCH3
# ==============================================================================
# ------------------------------------------------------------------------------
# \ENDSUBMECH: \NC3H7CHO
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# \SUBMECH: \C2H5COCH3
# \MECHCOMMENTS:  KPS, 22/07/2015 THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4 INTERMEDIATES. IS THERE ANY REQUIREMENT TO HAVE IT IN?
# \MECHCOMMENTS:  KPS HAS MORE DETAILED CHEMISTRY FOR C2H3COCH3 (METHYL VINYL KETONE) IN HIS FURANS MECHANISMS.
# \MECHWARNINGS:
# ------------------------------------------------------------------------------
# ______________________________________________________________________________
# \REACTIONCLASS: \UNIMOL                          \A             \N        \EA
# ______________________________________________________________________________
# \\WARNING: REACTION CLASS MISSING?
# ______________________________________________________________________________
# \REACTIONCLASS: \RADICAL_ADDITION\H              \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_DECOMP                         \A             \N        \EA
# ______________________________________________________________________________
# ______________________________________________________________________________
# \REACTIONCLASS: \R_O2                             \A             \N        \EA
# ______________________________________________________________________________
# no NC5H12
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# ------------------------------------------------------------------------------
# Ethanol sub-mech
# REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010
# REF:CURRAN, FIT TO NIST DATABASE
# REF:JUAN LI'S PHD THESIS
# REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)
# REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167174
# REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)
# REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)
# REF:TAYLOR ET AL. 1996
# REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA
# REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608,
# REF:EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION
# REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29
# REF:JU-XIANG SHAO THEOR CHEM ACC (2011) 128:341-348
# REF:CHANGED PRODUCTS FROM CH3+HCO
# REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010
# REF:ESTIMATED FROM CW ZHOU BUTANOL+OH
# REF:ANAOLGY WITH C2H5OH+HO2
# REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703
# REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004
# REF:1/ 2 OF C4H10+C2H5
# REF:ESTIMATE
# REF:CURRAN, FIT TO NIST DATABASE
# REF:WKM CALCULATION.
# REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933
#  FORMIC ACID CATALYZED KETO-ENOL ISOMERIZATION
# \REACTIONCLASS: \AROMATIC_GROWTH     not added
# !!!end of aramco 2.0
# Ethanol sub-mech

# Reaction 303
reaction('C2H5 + O <=> CH3CHO + H', [1.100000e+14, 0.0, 0.0])

# Reaction 304
pdep_arrhenius('C2H5 + O2 <=> CH3CHO + OH',
               [(0.04, 'atm'), 4.908000e-06, 4.76, 254.3],
               [(1.0, 'atm'), 6.803000e-02, 3.57, 2643.0],
               [(10.0, 'atm'), 8.265000e+02, 2.41, 5285.0])

# Reaction 305
falloff_reaction('CH3CHO (+ M) <=> CH3 + HCO (+ M)',
                 kf=[2.450000e+22, -1.74, 86355.0],
                 kf0=[1.030000e+59, -11.3, 95912.5],
                 falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0))

# Reaction 306
falloff_reaction('CH3CHO (+ M) <=> CH4 + CO (+ M)',
                 kf=[2.720000e+21, -1.74, 86355.0],
                 kf0=[1.144000e+58, -11.3, 95912.5],
                 falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0))
# REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010

# Reaction 307
reaction('CH3CHO + H <=> CH3CO + H2', [6.550000e+04, 2.58, 1220.0])
# DC CH3CHO+H<=>CH2CHO+H2                              2.720E+003     3.100    5210.0
# REF:CURRAN, FIT TO NIST DATABASE

# Reaction 308
reaction('CH3CHO + O <=> CH3CO + OH', [5.940000e+12, 0.0, 1868.0])
# REF:JUAN LI'S PHD THESIS

# Reaction 309
reaction('CH3CHO + OH <=> CH3CO + H2O', [3.370000e+12, 0.0, -619.0])
# REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)

# Reaction 310
reaction('CH3CHO + O2 <=> CH3CO + HO2', [3.010000e+13, 0.0, 39150.0])
# REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167174

# Reaction 311
reaction('CH3CHO + CH3 <=> CH3CO + CH4', [7.080000e-04, 4.58, 1966.0])
# REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)

# Reaction 312
reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [3.010000e+12, 0.0, 11920.0])
# REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992)
# REF:TAYLOR ET AL. 1996
# DC! CH3CHO+OH<=>CH3+HOCHO                             3.000E+015    -1.076       0.0
# DC CH3CHO+OH<=>CH2CHO+H2O                            1.720E+005     2.400     815.0

# Reaction 313
pdep_arrhenius('C2H4 + OH <=> CH3CHO + H',
               [(0.01, 'atm'), 2.370000e-07, 5.3, -2050.6],
               [(0.025, 'atm'), 8.730000e-05, 4.57, -618.0],
               [(0.1, 'atm'), 4.030000e-01, 3.54, 1881.7],
               [(1.0, 'atm'), 2.380000e-02, 3.91, 1722.7],
               [(10.0, 'atm'), 8.250000e+08, 1.01, 10507.3],
               [(100.0, 'atm'), 6.800000e+09, 0.81, 13867.3])
# REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA
# REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608,
# REF:EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION
# REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29
# REF:JU-XIANG SHAO THEOR CHEM ACC (2011) 128:341-348
# REF:CHANGED PRODUCTS FROM CH3+HCO

# Reaction 314
pdep_arrhenius('C2H5OH <=> C2H4 + H2O',
               [(0.001, 'atm'), 3.410000e+59, -14.2, 83672.6],
               [(0.01, 'atm'), 2.620000e+57, -13.3, 85262.2],
               [(0.1, 'atm'), 1.650000e+52, -11.5, 84745.6],
               [(1.0, 'atm'), 5.230000e+43, -8.9, 81506.7],
               [(10.0, 'atm'), 4.590000e+32, -5.6, 76062.4],
               [(100.0, 'atm'), 3.840000e+20, -2.06, 69465.5])

# Reaction 315
pdep_arrhenius('C2H5OH <=> C2H5 + OH',
               [(0.001, 'atm'), 8.100000e+46, -11.3, 111053.4],
               [(0.01, 'atm'), 1.860000e+56, -13.5, 107238.4],
               [(0.1, 'atm'), 4.650000e+63, -15.0, 109622.8],
               [(1.0, 'atm'), 4.460000e+65, -14.9, 112345.0],
               [(10.0, 'atm'), 2.790000e+61, -13.4, 113080.2],
               [(100.0, 'atm'), 6.170000e+51, -10.3, 109940.7])

# Reaction 316
reaction('C2H5OH + O2 <=> SC2H4OH + HO2', [1.500000e+13, 0.0, 50150.0])
# REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010

# Reaction 317
reaction('C2H5OH + H <=> SC2H4OH + H2', [8.790000e+03, 2.68, 2910.0])

# Reaction 318
reaction('C2H5OH + OH <=> SC2H4OH + H2O', [7.520000e+04, 2.49, -1474.0])
# MITTAL 2014
# Test_14 by Yang Li-----------------------------------------------------------------------------------!
# !REF:ESTIMATED FROM CW ZHOU BUTANOL+OH
# C2H5OH+HO2<=>SC2H4OH+H2O2                         1.230E-004     5.260    7475.1  !MITTAL 2014 !Adamu was 2.45e-5

# Reaction 319
reaction('C2H5OH + HO2 <=> SC2H4OH + H2O2', [7.000000e-05, 5.26, 7475.1])
# Test_14 by Yang Li-----------------------------------------------------------------------------------!
# REF:ANAOLGY WITH C2H5OH+HO2
# REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703

# Reaction 320
reaction('C2H5OH + O <=> SC2H4OH + OH', [1.450000e+05, 2.47, 876.0])
# REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004

# Reaction 321
reaction('C2H5OH + CH3 <=> SC2H4OH + CH4', [1.993000e+01, 3.37, 7634.0])
# REF:1/ 2 OF C4H10+C2H5
# REF:ESTIMATE
# DC C2H5OH+C2H5<=>SC2H4OH+C2H6                        5.000E+010     0.000   10400.0
# REF:CURRAN, FIT TO NIST DATABASE
# REF:WKM CALCULATION.

# Reaction 322
pdep_arrhenius('SC2H4OH <=> CH3CHO + H',
               [(0.001, 'atm'), 5.690000e+52, -13.38, 45049.0],
               [(0.01, 'atm'), 3.290000e+56, -14.12, 48129.0],
               [(0.1, 'atm'), 8.580000e+57, -14.16, 50743.0],
               [(1.0, 'atm'), 5.360000e+55, -13.15, 51886.0],
               [(10.0, 'atm'), 1.660000e+48, -10.64, 50297.0],
               [(20.0, 'atm'), 8.260000e+44, -9.59, 49218.0],
               [(50.0, 'atm'), 1.010000e+40, -8.06, 47439.0],
               [(100.0, 'atm'), 1.100000e+36, -6.84, 45899.0])
# REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933

# Reaction 323
pdep_arrhenius('SC2H4OH + O2 <=> CH3CHO + HO2',
               [(0.01, 'atm'), 5.260000e+17, -1.637, 838.0],
               [(0.1, 'atm'), 5.260000e+17, -1.637, 838.0],
               [(1.0, 'atm'), 5.280000e+17, -1.638, 839.0],
               [(10.0, 'atm'), 1.540000e+18, -1.771, 1120.0],
               [(100.0, 'atm'), 3.780000e+20, -2.429, 3090.0])
# REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933