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CFGmech_v2.cti
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CFGmech_v2.cti
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"""
MASTER PROPANE MODEL
177 species, 1012 reactions March 25 2013
JAM, SJK, RS, CFG, MPB EDITS JAN-MAR 2013
"""
units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
ideal_gas(name='gas',
elements="H O C N Ar He",
species="""AR HE N2
H H2 C
CH CH2 CH2(S)
CH3 O CH4
OH H2O C2
C2H C2H2 CH2C
C2H3 CO C2H4
HCO C2H5 CHOH
CHOH(T) CH2O C2H6
CH3O CH2OH O2
CH3OH HO2 H2O2
C3H CH2CC CHCCH(S)
CHCCH c-CHCCH CH2CCH
CCO c-CHCH2CH CH2CCH2
CH3CCH HCCO CH2CHCH2
CH3CCH2 CH3CHCH c-CH2CHCH2
CHCOH CH2CO CHCHO
CH3CHCH2 c-CH2CH2CH2 CH3CO
CH2CHO CHCHOH CH3CH2CH2
CH3CHCH3 CO2 CH3CHO
CH2CHOH c-CH2CH2O C3H8
OCHO OCOH CH3CH2O
CH2CH2OH CH3CHOH CH3CH2OH
OCHOH CH3OO CH3OOH
CH2CHCHO CH3CHCO CH2CHCH2O
CH2OCHCH2 CH3CH2CO CH3C(O)CH2
CH3CHCHO CH2CHCHOH CH3CCHOH
CH2CCH2OH CH3C(OH)CH CH2CH2CHO
OCCHO OCHCHO CH3CH2CHO
CH3C(O)CH3 c-CH2OCH(CH3) CH3C(OH)CH2
CH3CHCHOH CH2CHCH2OH CH2CHOO
CH2OCHO CH3OCO CH3CHCH2OH
CH2CH2CH2OH CH3CH2CH2O CH3CH(O)CH3
CH3CH2CHOH CH3CH(OH)CH2 CH3C(OH)CH3
CH3C(O)O CH3OCHO CH3CH2OO
CH2CH2OOH OCHCH2CH2O c-CH2OCH(CH2O)
CH3CH(O)CHO CH3C(O)CH2O CH3CHCHOOH
CH3C(OOH)CH2 CH2CHCH2OOH CH2CH2CH2OOH
CH3CHCH2OOH CH3CH2CH2OO CH3CH(OOH)CH2
CH3CH(OO)CH3 OHCH2CH2OO OCHCH2CH2OOH
CH3C(O)CH2OOH c-CH2OCH(CH2OOH) CH3CH(OOH)CHO
CH3CH(OO)CH2OOH CH3CH(OOH)CH2OO OHOCH2CH2CH2OO
CH2CH(OOH)CH2OOH
iC3H7NO3
NO NO2 HONO HNO2 N2O
HCN HNC CN NCO HNO HON
HOCN HNCO HCNO H2NO
NH3 NH2 NH N
""",
reactions='all',
transport='Mix',
initial_state=state(temperature=300.0, pressure=OneAtm))
#-------------------------------------------------------------------------------
# Species data
#-------------------------------------------------------------------------------
species(name=u'AR',
atoms='Ar:1',
thermo=(NASA([300.00, 1000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
4.36600000E+00]),
NASA([1000.00, 5000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
4.36600000E+00])),
transport=gas_transport(geom='atom',
diam=3.462,
well_depth=127.697,
polar=1.609,
rot_relax=2.0),
note=u'120186')
species(name=u'HE',
atoms='He:1',
thermo=(NASA([300.00, 1000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
9.15348800E-01]),
NASA([1000.00, 5000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
9.15348900E-01])),
transport=gas_transport(geom='atom',
diam=2.715,
well_depth=11.442,
polar=0.204,
rot_relax=2.0),
note=u'120186')
species(name=u'N2',
atoms='N:2',
thermo=(NASA([300.00, 1000.00],
[ 3.29867700E+00, 1.40824040E-03, -3.96322200E-06,
5.64151500E-09, -2.44485400E-12, -1.02089990E+03,
3.95037200E+00]),
NASA([1000.00, 5000.00],
[ 2.92664000E+00, 1.48797680E-03, -5.68476000E-07,
1.00970380E-10, -6.75335100E-15, -9.22797700E+02,
5.98052800E+00])),
transport=gas_transport(geom='linear',
diam=3.61,
well_depth=97.839,
polar=1.756,
rot_relax=4.0),
note=u'121286')
species(name=u'H',
atoms='H:1',
thermo=(NASA([200.00, 1000.00],
[ 2.49975925E+00, 6.73824499E-07, 1.11807261E-09,
-3.70192126E-12, 2.14233822E-15, 2.54737665E+04,
-4.45574009E-01]),
NASA([1000.00, 6000.00],
[ 2.49985211E+00, 2.34582548E-07, -1.16171641E-10,
2.25708298E-14, -1.52992005E-18, 2.54738024E+04,
-4.45864645E-01])),
transport=gas_transport(geom='atom',
diam=1.53,
well_depth=541.672,
polar=0.666),
note=u'ATcT')
species(name=u'H2',
atoms='H:2',
thermo=(NASA([200.00, 1000.00],
[ 2.37694204E+00, 7.73916922E-03, -1.88735073E-05,
1.95517114E-08, -7.17095663E-12, -9.21173081E+02,
5.47184736E-01]),
NASA([1000.00, 6000.00],
[ 2.90207649E+00, 8.68992581E-04, -1.65864430E-07,
1.90851899E-11, -9.31121789E-16, -7.97948726E+02,
-8.45591320E-01])),
transport=gas_transport(geom='linear',
diam=2.19,
well_depth=304.69,
polar=0.775,
rot_relax=280.0),
note=u'ATcT')
species(name=u'C',
atoms='C:1',
thermo=(NASA([200.00, 1000.00],
[ 2.55152569E+00, -3.01366899E-04, 6.83840842E-07,
-6.82043948E-10, 2.48957995E-13, 8.54693163E+04,
4.54246525E+00]),
NASA([1000.00, 6000.00],
[ 2.50396961E+00, -4.82097172E-06, 2.14280066E-09,
-4.05218822E-13, 2.74664047E-17, 8.54752085E+04,
4.75029387E+00])),
transport=gas_transport(geom='atom',
diam=1.849,
well_depth=1609.601,
polar=1.748),
note=u'ATcT')
species(name=u'CH',
atoms='H:1 C:1',
thermo=(NASA([200.00, 1000.00],
[ 3.49431733E+00, 2.97619308E-04, -1.65965145E-06,
3.22283999E-09, -1.50276810E-12, 7.06501390E+04,
2.06434206E+00]),
NASA([1000.00, 6000.00],
[ 2.79005500E+00, 1.47366726E-03, -4.89952372E-07,
8.42815390E-11, -5.69435026E-15, 7.08617025E+04,
5.84023408E+00])),
transport=gas_transport(geom='linear',
diam=2.676,
well_depth=569.314,
dipole=1.489,
polar=2.271),
note=u'ATcT')
species(name=u'CH2',
atoms='H:2 C:1',
thermo=(NASA([200.00, 1000.00],
[ 3.74842895E+00, 1.07655977E-03, 3.62462012E-06,
-4.46165519E-09, 1.95224874E-12, 4.58990472E+04,
1.63509483E+00]),
NASA([1000.00, 6000.00],
[ 2.81412990E+00, 3.79513443E-03, -7.38424949E-07,
7.19948955E-11, -2.63188525E-15, 4.61859709E+04,
6.52945537E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.458,
well_depth=289.283,
dipole=0.593,
polar=2.137),
note=u'ATcT')
species(name=u'CH2(S)',
atoms='H:2 C:1',
thermo=(NASA([200.00, 1000.00],
[ 4.18489675E+00, -2.16396813E-03, 7.68523621E-06,
-5.98243427E-09, 1.67910304E-12, 5.03923371E+04,
-7.17772105E-01]),
NASA([1000.00, 6000.00],
[ 2.86931299E+00, 3.39756979E-03, -1.00599964E-06,
1.50562822E-10, -8.61237607E-15, 5.06285244E+04,
5.53163503E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.225,
well_depth=663.955,
dipole=1.668,
polar=2.412),
note=u'ATcT')
species(name=u'CH3',
atoms='H:3 C:1',
thermo=(NASA([200.00, 1000.00],
[ 3.61264389E+00, 3.09209041E-03, 9.25474611E-07,
-1.65776770E-09, 6.07243533E-13, 1.63849955E+04,
1.79994780E+00]),
NASA([1000.00, 6000.00],
[ 2.92198336E+00, 5.37478625E-03, -1.99748367E-06,
2.97584806E-10, -1.71860088E-14, 1.65446753E+04,
5.25396822E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.535,
well_depth=346.192,
polar=2.354))
species(name=u'O',
atoms='O:1',
thermo=(NASA([200.00, 1000.00],
[ 3.15906526E+00, -3.21509999E-03, 6.49255543E-06,
-5.98755115E-09, 2.06876117E-12, 2.91298453E+04,
2.09078344E+00]),
NASA([1000.00, 6000.00],
[ 2.56355540E+00, -6.96013118E-05, 2.84669076E-08,
-5.00880169E-12, 3.18531252E-16, 2.92253549E+04,
4.81389530E+00])),
transport=gas_transport(geom='atom',
diam=2.485,
well_depth=235.686,
polar=0.744),
note=u'ATcT')
species(name=u'CH4',
atoms='H:4 C:1',
thermo=(NASA([200.00, 1000.00],
[ 5.00701913E+00, -1.26484158E-02, 4.66821073E-05,
-4.59210565E-08, 1.57633618E-11, -1.02223522E+04,
-4.04227377E+00]),
NASA([1000.00, 6000.00],
[ 1.68377091E+00, 1.00130251E-02, -3.31267639E-06,
5.30233546E-10, -3.13372430E-14, -1.00187792E+04,
9.71477402E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.575,
well_depth=435.921,
polar=2.454,
rot_relax=13.0))
species(name=u'OH',
atoms='H:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 3.97585165E+00, -2.28555291E-03, 4.33442882E-06,
-3.59926640E-09, 1.26706930E-12, 3.39341137E+03,
-3.55397262E-02]),
NASA([1000.00, 6000.00],
[ 2.84581721E+00, 1.09723818E-03, -2.89121101E-07,
4.09099910E-11, -2.31382258E-15, 3.71706610E+03,
5.80339915E+00])),
transport=gas_transport(geom='linear',
diam=2.582,
well_depth=514.598,
dipole=1.635,
polar=1.077),
note=u'ATcT')
species(name=u'H2O',
atoms='H:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.20147551E+00, -2.05583546E-03, 6.56547207E-06,
-5.52906960E-09, 1.78282605E-12, -3.02951268E+04,
-8.60610906E-01]),
NASA([1000.00, 6000.00],
[ 2.73117512E+00, 2.95136995E-03, -8.35359785E-07,
1.26088593E-10, -8.40531676E-15, -2.99170285E+04,
6.55183000E+00])),
transport=gas_transport(geom='nonlinear',
diam=2.943,
well_depth=637.056,
dipole=1.851,
polar=1.407,
rot_relax=4.0),
note=u'ATcT')
species(name=u'C2',
atoms='C:2',
thermo=(NASA([200.00, 1000.00],
[ 3.70273402E+00, -1.89037505E-03, 5.25986960E-06,
-3.87742277E-09, 8.76907843E-13, 9.80654918E+04,
2.17044639E+00]),
NASA([1000.00, 3000.00],
[ 2.74403004E+00, 2.32985217E-03, -1.31638821E-06,
3.50039062E-10, -3.58194208E-14, 9.82318481E+04,
6.67986845E+00])),
transport=gas_transport(geom='linear',
diam=3.097,
well_depth=2198.288,
polar=5.278,
rot_relax=4.0))
species(name=u'C2H',
atoms='H:1 C:2',
thermo=(NASA([200.00, 1000.00],
[ 3.62688051E+00, 1.01100003E-02, -2.25673603E-05,
2.42898759E-08, -9.31634424E-12, 6.68869361E+04,
3.14510820E+00]),
NASA([1000.00, 3000.00],
[ 3.75153146E+00, 3.75355191E-03, -1.71847869E-06,
3.92524609E-10, -3.60771826E-14, 6.71091665E+04,
3.86177448E+00])),
transport=gas_transport(geom='linear',
diam=3.469,
well_depth=952.577,
dipole=0.771,
polar=3.371,
rot_relax=2.5))
species(name=u'C2H2',
atoms='H:2 C:2',
thermo=(NASA([200.00, 1000.00],
[ 8.64023189E-01, 2.15995561E-02, -3.00300605E-05,
2.15363169E-08, -5.92168911E-12, 2.63422916E+04,
1.38399256E+01]),
NASA([1000.00, 3000.00],
[ 4.05742961E+00, 6.05957017E-03, -2.55491758E-06,
5.30002005E-10, -4.39377298E-14, 2.58365255E+04,
-8.84262942E-01])),
transport=gas_transport(geom='linear',
diam=3.655,
well_depth=902.442,
polar=3.397,
rot_relax=2.5))
species(name=u'CH2C',
atoms='H:2 C:2',
thermo=(NASA([200.00, 1000.00],
[ 3.46255930E+00, 7.13132584E-03, -3.42302378E-06,
2.24301590E-10, 3.76122596E-13, 4.82040787E+04,
5.04625210E+00]),
NASA([1000.00, 3000.00],
[ 3.52929569E+00, 6.70499004E-03, -3.10213333E-06,
7.02248316E-10, -6.31151710E-14, 4.82119076E+04,
4.80163790E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.767,
well_depth=824.929,
dipole=2.37,
polar=3.619,
rot_relax=2.5))
species(name=u'C2H3',
atoms='H:3 C:2',
thermo=(NASA([200.00, 1000.00],
[ 2.85443578E+00, 4.75836569E-03, 1.80940799E-05,
-2.82523029E-08, 1.21653268E-11, 3.44952099E+04,
9.84044501E+00]),
NASA([1000.00, 3000.00],
[ 3.23498799E+00, 1.00186871E-02, -4.55074592E-06,
1.00461925E-09, -8.76430659E-14, 3.41691357E+04,
6.58471009E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.801,
well_depth=862.368,
dipole=0.689,
polar=3.884,
rot_relax=1.0))
species(name=u'CO',
atoms='C:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 3.59508377E+00, -7.21196937E-04, 1.28238234E-06,
6.52429293E-10, -8.21714806E-13, -1.43448968E+04,
3.44355598E+00]),
NASA([1000.00, 3000.00],
[ 3.03397274E+00, 1.37328118E-03, -4.96445087E-07,
8.10281447E-11, -4.85331749E-15, -1.42586044E+04,
6.10076092E+00])),
transport=gas_transport(geom='linear',
diam=3.355,
well_depth=565.618,
dipole=0.107,
polar=1.957,
rot_relax=1.8))
species(name=u'C2H4',
atoms='H:4 C:2',
thermo=(NASA([200.00, 1000.00],
[ 3.92116199E+00, -7.47862271E-03, 5.63881052E-05,
-6.84095312E-08, 2.68032834E-11, 4.96517145E+03,
4.26032799E+00]),
NASA([1000.00, 3000.00],
[ 2.12645131E+00, 1.42928490E-02, -6.50672407E-06,
1.43705077E-09, -1.25230320E-13, 4.76314662E+03,
9.78362751E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.893,
well_depth=901.989,
polar=4.03,
rot_relax=1.5))
species(name=u'HCO',
atoms='H:1 C:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.17956080E+00, -2.85097257E-03, 1.25531492E-05,
-1.21627661E-08, 3.99714476E-12, 3.73162143E+03,
3.53923487E+00]),
NASA([1000.00, 3000.00],
[ 2.54295623E+00, 5.31270712E-03, -2.75965333E-06,
6.86785548E-10, -6.66794809E-14, 3.99103060E+03,
1.10699925E+01])),
transport=gas_transport(geom='nonlinear',
diam=3.394,
well_depth=745.695,
dipole=1.627,
polar=2.561,
rot_relax=2.0))
species(name=u'C2H5',
atoms='H:5 C:2',
thermo=(NASA([200.00, 1000.00],
[ 4.11028495E+00, -2.08910229E-03, 4.44371161E-05,
-5.50378090E-08, 2.15135959E-11, 1.29984053E+04,
5.45937067E+00]),
NASA([1000.00, 3000.00],
[ 2.06338505E+00, 1.72193841E-02, -7.99045244E-06,
1.80241293E-09, -1.60643978E-13, 1.29917107E+04,
1.29759715E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.048,
well_depth=850.569,
dipole=0.306,
polar=4.135,
rot_relax=1.5))
species(name=u'CHOH',
atoms='H:2 C:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.77454317E+00, -1.08967973E-02, 4.47533530E-05,
-4.79660221E-08, 1.73118580E-11, 1.18434732E+04,
1.50146969E+00]),
NASA([1000.00, 3000.00],
[ 1.99559469E+00, 1.01667581E-02, -5.42903209E-06,
1.38068119E-09, -1.37067175E-13, 1.19712148E+04,
1.26387330E+01])),
transport=gas_transport(geom='nonlinear',
diam=3.478,
well_depth=951.628,
dipole=1.548,
polar=3.049,
rot_relax=2.0))
species(name=u'CHOH(T)',
atoms='H:2 C:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 3.92675212E+00, 1.51368222E-03, 1.36109054E-05,
-1.98672267E-08, 8.38244668E-12, 2.46340446E+04,
6.11501924E+00]),
NASA([1000.00, 3000.00],
[ 4.38000564E+00, 4.81606628E-03, -2.00037345E-06,
4.02819155E-10, -3.19579066E-14, 2.43487281E+04,
2.83422940E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.478,
well_depth=951.628,
dipole=1.548,
polar=3.049,
rot_relax=2.0))
species(name=u'CH2O',
atoms='H:2 C:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.76543961E+00, -9.62986527E-03, 3.63157985E-05,
-3.68782586E-08, 1.28355274E-11, -1.44302863E+04,
6.85037873E-01]),
NASA([1000.00, 3000.00],
[ 1.49100831E+00, 9.73931778E-03, -4.89469370E-06,
1.18556520E-09, -1.12555931E-13, -1.40299551E+04,
1.50891506E+01])),
transport=gas_transport(geom='nonlinear',
diam=3.408,
well_depth=934.661,
dipole=2.381,
polar=2.612,
rot_relax=2.0))
species(name=u'C2H6',
atoms='H:6 C:2',
thermo=(NASA([200.00, 1000.00],
[ 4.22755679E+00, -4.49125579E-03, 5.59010008E-05,
-6.60949987E-08, 2.50812900E-11, -1.16976293E+04,
2.87551142E+00]),
NASA([1000.00, 3000.00],
[ 7.28893405E-01, 2.22215272E-02, -1.05316687E-05,
2.42534737E-09, -2.20506113E-13, -1.14808615E+04,
1.70323073E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.107,
well_depth=900.937,
polar=4.203,
rot_relax=1.5))
species(name=u'CH3O',
atoms='H:3 C:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 3.71622806E+00, -2.83500602E-03, 3.77227316E-05,
-4.73647579E-08, 1.86739253E-11, 1.35898221E+03,
6.55372649E+00]),
NASA([1000.00, 6000.00],
[ 7.00915494E+00, 3.24497206E-03, -2.16679819E-07,
-1.44974867E-10, 2.06487482E-14, -4.01753679E+02,
-1.43798874E+01])),
transport=gas_transport(geom='nonlinear',
diam=3.635,
well_depth=775.034,
dipole=1.997,
polar=2.954,
rot_relax=1.0),
note=u'ATcT3E')
species(name=u'CH2OH',
atoms='H:3 C:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.08920649E+00, 1.76204537E-03, 2.03332752E-05,
-2.88073830E-08, 1.20069902E-11, -3.45668440E+03,
4.82093237E+00]),
NASA([1000.00, 3000.00],
[ 4.46231249E+00, 7.36631141E-03, -2.98571611E-06,
5.86553779E-10, -4.53273657E-14, -3.79694701E+03,
1.51393750E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.598,
well_depth=929.368,
dipole=1.465,
polar=3.128,
rot_relax=1.0))
species(name=u'O2',
atoms='O:2',
thermo=(NASA([200.00, 1000.00],
[ 3.78446324E+00, -3.01443921E-03, 9.89939387E-06,
-9.74638732E-09, 3.27154648E-12, -1.06409971E+03,
3.64978147E+00]),
NASA([1000.00, 6000.00],
[ 3.48049505E+00, 1.04091268E-03, -3.88726980E-07,
6.58742056E-11, -3.97789397E-15, -1.15639435E+03,
4.38635511E+00])),
transport=gas_transport(geom='linear',
diam=3.069,
well_depth=676.424,
polar=1.487,
rot_relax=3.8),
note=u'ATcT')
species(name=u'CH3OH',
atoms='H:4 C:1 O:1',
thermo=(NASA([200.00, 1000.00],
[ 5.58996447E+00, -1.41147661E-02, 6.25334888E-05,
-6.87643034E-08, 2.54886578E-11, -2.56589951E+04,
-1.05162697E+00]),
NASA([1000.00, 3000.00],
[ 1.97073380E+00, 1.36985435E-02, -6.17666280E-06,
1.35886495E-09, -1.18437840E-13, -2.54524083E+04,
1.35182835E+01])),
transport=gas_transport(geom='nonlinear',
diam=3.694,
well_depth=1036.168,
dipole=1.679,
polar=3.117,
rot_relax=1.0))
species(name=u'HO2',
atoms='H:1 O:2',
thermo=(NASA([200.00, 1000.00],
[ 4.26251250E+00, -4.45642032E-03, 2.05164934E-05,
-2.35794011E-08, 9.05614257E-12, 2.62442356E+02,
3.88223684E+00]),
NASA([1000.00, 6000.00],
[ 4.10564010E+00, 2.04046836E-03, -3.65877562E-07,
1.85973044E-11, 4.98818315E-16, 4.32898769E+01,
3.30808126E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.129,
well_depth=963.003,
dipole=2.146,
polar=1.959,
rot_relax=3.8),
note=u'ATcT')
species(name=u'H2O2',
atoms='H:2 O:2',
thermo=(NASA([200.00, 1000.00],
[ 4.23854160E+00, -2.49610911E-04, 1.59857901E-05,
-2.06919945E-08, 8.29766320E-12, -1.76486003E+04,
3.58850097E+00]),
NASA([1000.00, 6000.00],
[ 4.54017480E+00, 4.15970971E-03, -1.30876777E-06,
2.00823615E-10, -1.15509243E-14, -1.79514029E+04,
8.55881745E-01])),
transport=gas_transport(geom='nonlinear',
diam=3.179,
well_depth=1361.148,
dipole=1.702,
polar=2.239,
rot_relax=3.8),
note=u'ATcT')
species(name=u'C3H',
atoms='H:1 C:3',
thermo=(NASA([200.00, 1000.00],
[ 4.35748186E+00, 1.20883113E-02, -1.94013051E-05,
1.79452364E-08, -6.49578369E-12, 8.49438476E+04,
2.21888866E+00]),
NASA([1000.00, 3000.00],
[ 5.27067743E+00, 5.31394337E-03, -2.69314636E-06,
6.67824110E-10, -6.53577319E-14, 8.48817176E+04,
-1.51742333E+00])),
transport=gas_transport(geom='linear',
diam=3.857,
well_depth=1442.832,
dipole=3.447,
polar=5.468,
rot_relax=1.0))
species(name=u'CH2CC',
atoms='H:2 C:3',
thermo=(NASA([200.00, 1000.00],
[ 4.49913243E+00, 2.74180663E-03, 1.64923549E-05,
-2.25290360E-08, 8.95056526E-12, 6.50453339E+04,
2.55337144E+00]),
NASA([1000.00, 3000.00],
[ 3.98254670E+00, 1.00686796E-02, -4.97572981E-06,
1.19160069E-09, -1.12273987E-13, 6.49369200E+04,
3.88781953E+00])),
transport=gas_transport(geom='linear',
diam=3.929,
well_depth=1763.289,
dipole=4.197,
polar=5.649,
rot_relax=1.0))
species(name=u'CHCCH(S)',
atoms='H:2 C:3',
thermo=(NASA([200.00, 1000.00],
[ 3.25947309E+00, 1.76201323E-02, -1.91172037E-05,
1.16064203E-08, -2.85739815E-12, 6.99130914E+04,
6.88306086E+00]),
NASA([1000.00, 3000.00],
[ 5.46191165E+00, 8.14970912E-03, -3.94776236E-06,
9.35301408E-10, -8.77359813E-14, 6.95032313E+04,
-3.58051912E+00])),
transport=gas_transport(geom='linear',
diam=3.938,
well_depth=1553.21,
dipole=2.443,
polar=5.946,
rot_relax=1.0))
species(name=u'CHCCH',
atoms='H:2 C:3',
thermo=(NASA([200.00, 1000.00],
[ 5.78079116E+00, 1.39698785E-02, -2.21822752E-05,
2.03066923E-08, -7.20232772E-12, 6.36858991E+04,
-4.14859789E+00]),
NASA([1000.00, 3000.00],
[ 6.73269474E+00, 6.10045589E-03, -2.70453903E-06,
5.97269987E-10, -5.31224271E-14, 6.36736427E+04,
-7.81105419E+00])),
transport=gas_transport(geom='linear',
diam=4.003,
well_depth=1586.168,
dipole=0.507,
polar=5.464,
rot_relax=1.0))
species(name=u'c-CHCCH',
atoms='H:2 C:3',
thermo=(NASA([200.00, 1000.00],
[ 2.99000406E+00, 1.05143668E-03, 3.60289078E-05,
-5.16242871E-08, 2.17512459E-11, 5.83636972E+04,
9.90907194E+00]),
NASA([1000.00, 3000.00],
[ 4.43245302E+00, 9.23785238E-03, -4.39097661E-06,
1.00919031E-09, -9.12117389E-14, 5.75114573E+04,
-1.15364073E-01])),
transport=gas_transport(geom='linear',
diam=3.847,
well_depth=1826.559,
dipole=3.424,
polar=4.628,
rot_relax=1.0))
species(name=u'CH2CCH',
atoms='H:3 C:3',
thermo=(NASA([200.00, 1000.00],
[ 1.38748965E+00, 2.96083641E-02, -3.82329033E-05,
2.75162908E-08, -7.97612216E-12, 4.06602765E+04,
1.52816501E+01]),
NASA([1000.00, 3000.00],
[ 5.12717019E+00, 1.14698781E-02, -5.44696168E-06,
1.27088402E-09, -1.17851444E-13, 4.00508893E+04,
-2.02173136E+00])),
transport=gas_transport(geom='nonlinear',
diam=4.06,
well_depth=1457.899,
dipole=0.101,
polar=5.606,
rot_relax=1.0))
species(name=u'CCO',
atoms='C:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 3.03149846E+00, 1.10743614E-02, -1.64643075E-05,
1.40152768E-08, -4.87136483E-12, 4.45479894E+04,
8.17433479E+00]),
NASA([1000.00, 3000.00],
[ 4.34400693E+00, 4.37478707E-03, -2.56000095E-06,
6.99892708E-10, -7.32213869E-14, 4.43197166E+04,
2.09419414E+00])),
transport=gas_transport(geom='linear',
diam=3.583,
well_depth=1269.249,
dipole=1.461,
polar=4.122,
rot_relax=1.0))
species(name=u'c-CHCH2CH',
atoms='H:4 C:3',
thermo=(NASA([200.00, 1000.00],
[ 2.11135448E+00, 6.06602997E-03, 4.35879515E-05,
-6.60696689E-08, 2.83237660E-11, 3.28385928E+04,
1.39811884E+01]),
NASA([1000.00, 3000.00],
[ 4.10055263E+00, 1.57723791E-02, -7.37596555E-06,
1.67179371E-09, -1.49326827E-13, 3.17434453E+04,
5.53689460E-01])),
transport=gas_transport(geom='nonlinear',
diam=3.984,
well_depth=1862.492,
dipole=0.438,
polar=5.081,
rot_relax=1.0))
species(name=u'CH2CCH2',
atoms='H:4 C:3',
thermo=(NASA([200.00, 1000.00],
[ 2.44356417E+00, 1.27566808E-02, 1.72079496E-05,
-3.35813465E-08, 1.51770950E-11, 2.13296191E+04,
1.09771279E+01]),
NASA([1000.00, 3000.00],
[ 3.97188683E+00, 1.60335757E-02, -7.58981343E-06,
1.74713833E-09, -1.58844416E-13, 2.06638366E+04,
1.59965881E+00])),
transport=gas_transport(geom='nonlinear',
diam=4.148,
well_depth=1506.911,
polar=5.937,
rot_relax=1.0))
species(name=u'CH3CCH',
atoms='H:4 C:3',
thermo=(NASA([200.00, 1000.00],
[ 2.49330527E+00, 1.61990833E-02, 2.36888259E-06,
-1.42947599E-08, 7.10071740E-12, 2.06994431E+04,
1.06894134E+01]),
NASA([1000.00, 3000.00],
[ 3.47384663E+00, 1.66972527E-02, -7.99983754E-06,
1.86853959E-09, -1.72572770E-13, 2.03398902E+04,
5.03282030E+00])),
transport=gas_transport(geom='nonlinear',
diam=4.14,
well_depth=1526.051,
dipole=0.763,
polar=5.314,
rot_relax=1.0))
species(name=u'HCCO',
atoms='H:1 C:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 2.34280919E+00, 1.98576497E-02, -3.31139776E-05,
2.93478208E-08, -1.00963535E-11, 1.98594603E+04,
1.15901793E+01]),
NASA([1000.00, 3000.00],
[ 4.59124718E+00, 6.24386444E-03, -3.22937177E-06,
8.12549362E-10, -8.03406252E-14, 1.95869950E+04,
1.73775615E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.675,
well_depth=1409.346,
dipole=1.574,
polar=4.318,
rot_relax=1.0))
species(name=u'CH2CHCH2',
atoms='H:5 C:3',
thermo=(NASA([200.00, 1000.00],
[ 1.47214563E+00, 1.77370863E-02, 1.80437301E-05,
-3.95394054E-08, 1.83246688E-11, 1.89020240E+04,
1.68401967E+01]),
NASA([1000.00, 3000.00],
[ 4.22973890E+00, 1.88238808E-02, -8.86343156E-06,
2.03225185E-09, -1.84214522E-13, 1.78789497E+04,
9.28205318E-01])),
transport=gas_transport(geom='nonlinear',
diam=4.349,
well_depth=1156.257,
dipole=0.049,
polar=6.034))
species(name=u'CH3CCH2',
atoms='H:5 C:3',
thermo=(NASA([200.00, 1000.00],
[ 4.66869491E+00, 9.58458253E-04, 4.49556389E-05,
-5.77938836E-08, 2.27521890E-11, 2.86050752E+04,
4.53583640E+00]),
NASA([1000.00, 3000.00],
[ 3.02217616E+00, 2.02240969E-02, -9.79140432E-06,
2.29887336E-09, -2.12644576E-13, 2.84375665E+04,
9.72775740E+00])),
transport=gas_transport(geom='nonlinear',
diam=4.247,
well_depth=1421.402,
dipole=0.882,
polar=5.883))
species(name=u'CH3CHCH',
atoms='H:5 C:3',
thermo=(NASA([200.00, 1000.00],
[ 3.43431500E+00, 9.51944772E-03, 2.62625877E-05,
-4.05370328E-08, 1.69099825E-11, 3.05417843E+04,
9.43870174E+00]),
NASA([1000.00, 3000.00],
[ 3.38489837E+00, 1.96596465E-02, -9.46584956E-06,
2.21515504E-09, -2.04550139E-13, 3.01654402E+04,
7.53198351E+00])),
transport=gas_transport(geom='nonlinear',
diam=4.31,
well_depth=1352.454,
dipole=0.75,
polar=5.779))
species(name=u'c-CH2CHCH2',
atoms='H:5 C:3',
thermo=(NASA([200.00, 1000.00],
[ 1.70231192E+00, 8.03267693E-03, 5.10196481E-05,
-7.85858670E-08, 3.39102947E-11, 3.38910936E+04,
1.72925574E+01]),
NASA([1000.00, 3000.00],
[ 4.34674261E+00, 1.86177639E-02, -8.66577552E-06,
1.95391452E-09, -1.73580901E-13, 3.25310904E+04,
-4.25228785E-02])),
transport=gas_transport(geom='nonlinear',
diam=4.145,
well_depth=1569.421,
dipole=0.644,
polar=5.309))
species(name=u'CHCOH',
atoms='H:2 C:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 1.70544683E+00, 2.56643202E-02, -3.70527827E-05,
2.85005222E-08, -8.63987819E-12, 9.67313155E+03,
1.38173620E+01]),
NASA([1000.00, 3000.00],
[ 5.39095060E+00, 7.42966472E-03, -3.31368391E-06,
7.36585856E-10, -6.58888644E-14, 9.08477551E+03,
-3.16494180E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.697,
well_depth=1726.941,
dipole=1.572,
polar=4.191,
rot_relax=2.0))
species(name=u'CH2CO',
atoms='H:2 C:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 2.12979662E+00, 1.78490262E-02, -1.66761923E-05,
8.48857936E-09, -1.65223399E-12, -7.24250361E+03,
1.22486896E+01]),
NASA([1000.00, 3000.00],
[ 4.15867554E+00, 9.70748036E-03, -4.75567820E-06,
1.13558109E-09, -1.07082862E-13, -7.64489496E+03,
2.47969098E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.761,
well_depth=1475.676,
dipole=1.404,
polar=4.32,
rot_relax=1.0))
species(name=u'CHCHO',
atoms='H:2 C:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 2.06863692E+00, 1.87233234E-02, -1.21318942E-05,
-3.33726595E-10, 2.32881768E-12, 2.97393543E+04,
1.47865706E+01]),
NASA([1000.00, 3000.00],
[ 5.96287949E+00, 7.99898746E-03, -4.30605647E-06,
1.11076174E-09, -1.11415021E-13, 2.87255915E+04,
-5.17392496E+00])),
transport=gas_transport(geom='nonlinear',
diam=4.07,
well_depth=531.467,
dipole=1.404,
polar=4.32,
rot_relax=1.0))
species(name=u'CH3CHCH2',
atoms='H:6 C:3',
thermo=(NASA([200.00, 1000.00],
[ 3.85642389E+00, 3.15498381E-03, 5.02746480E-05,
-6.64190756E-08, 2.64185868E-11, 6.73599516E+02,
7.44641719E+00]),
NASA([1000.00, 3000.00],
[ 2.43048844E+00, 2.38960302E-02, -1.14689437E-05,
2.67392899E-09, -2.45937061E-13, 3.69862621E+02,
1.10623092E+01])),
transport=gas_transport(geom='nonlinear',
diam=4.34,
well_depth=1434.164,
dipole=0.362,
polar=5.876))
species(name=u'c-CH2CH2CH2',
atoms='H:6 C:3',
thermo=(NASA([200.00, 1000.00],
[ 2.43685643E+00, -2.23570389E-03, 8.55320582E-05,
-1.15678116E-07, 4.76412191E-11, 5.24673001E+03,
1.24592670E+01]),
NASA([1000.00, 3000.00],
[ 3.33824985E+00, 2.27289744E-02, -1.05210252E-05,
2.35835059E-09, -2.08236045E-13, 3.94146622E+03,
1.91140004E+00])),
transport=gas_transport(geom='nonlinear',
diam=4.193,
well_depth=1625.205,
dipole=0.002,
polar=5.369))
species(name=u'CH3CO',
atoms='H:3 C:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 4.49551751E+00, -2.40434172E-03, 3.78909002E-05,
-4.63780788E-08, 1.79139458E-11, -2.82510916E+03,
5.90607794E+00]),
NASA([1000.00, 3000.00],
[ 2.92706501E+00, 1.39653449E-02, -6.84799211E-06,
1.62521727E-09, -1.51692057E-13, -2.91623231E+03,
1.12556343E+01])),
transport=gas_transport(geom='nonlinear',
diam=3.98,
well_depth=1181.931,
dipole=2.448,
polar=4.496,
rot_relax=2.0))
species(name=u'CH2CHO',
atoms='H:3 C:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 2.53292976E+00, 1.08255746E-02, 1.41392849E-05,
-2.76096390E-08, 1.23193350E-11, 5.52282445E+02,
1.30941483E+01]),
NASA([1000.00, 3000.00],
[ 4.04392401E+00, 1.32949422E-02, -6.54788357E-06,
1.56340271E-09, -1.46900004E-13, -9.76861777E+01,
3.92299799E+00])),
transport=gas_transport(geom='nonlinear',
diam=3.929,
well_depth=1330.318,
dipole=2.919,
polar=4.561,
rot_relax=2.0))
species(name=u'CHCHOH',
atoms='H:3 C:2 O:1',
thermo=(NASA([200.00, 1000.00],
[ 1.20387338E+00, 2.32941538E-02, -3.70046053E-06,
-2.16775164E-08, 1.34521291E-11, 1.43919958E+04,
1.81404048E+01]),
NASA([1000.00, 3000.00],
[ 8.51857227E+00, 5.78657814E-03, -2.04179011E-06,
3.26941186E-10, -1.81221891E-14, 1.24711304E+04,