species(
    label = 'C3H4O(113)(112)',
    structure = SMILES('C=CC=O'),
    E0 = (-79.3482,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2782.5,750,1395,475,1775,1000],'cm^-1')),
        HinderedRotor(inertia=(1.21757,'amu*angstrom^2'), symmetry=1, barrier=(27.9942,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3136.31,'J/mol'), sigma=(5.14154,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=489.88 K, Pc=52.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.94493,0.0175281,8.67132e-06,-2.09288e-08,8.38177e-12,-9500.47,10.6675], Tmin=(100,'K'), Tmax=(1025.08,'K')), NASAPolynomial(coeffs=[7.26663,0.0139912,-5.65422e-06,1.07052e-09,-7.65796e-14,-11086.7,-13.7045], Tmin=(1025.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-79.3482,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""acrolein""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C3H4O(116)(115)',
    structure = SMILES('[CH2]C[C]=O'),
    E0 = (167.212,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.182443,'amu*angstrom^2'), symmetry=1, barrier=(4.19471,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.180479,'amu*angstrom^2'), symmetry=1, barrier=(4.14956,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3133.67,'J/mol'), sigma=(5.35118,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=489.47 K, Pc=46.4 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.63265,0.0331119,-4.63428e-05,4.02599e-08,-1.40723e-11,20157.3,15.987], Tmin=(100,'K'), Tmax=(833.304,'K')), NASAPolynomial(coeffs=[4.91246,0.0168159,-7.37393e-06,1.37543e-09,-9.40246e-14,19963.2,6.51903], Tmin=(833.304,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(167.212,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCCJ=O) + radical(CJCC=O)"""),
)

species(
    label = 'C3H4O(117)(116)',
    structure = SMILES('O=C1CC1'),
    E0 = (1.79774,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,243.82,243.823,243.848,910.622,1364.17,1364.17,1364.17,1364.18,1364.18,1364.19],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3540.03,'J/mol'), sigma=(5.56303,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=552.94 K, Pc=46.66 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.12528,0.0121606,2.485e-05,-3.89145e-08,1.53488e-11,254.105,9.67804], Tmin=(100,'K'), Tmax=(957.687,'K')), NASAPolynomial(coeffs=[7.12058,0.0131768,-4.47013e-06,7.98291e-10,-5.68973e-14,-1323,-13.6629], Tmin=(957.687,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(1.79774,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(182.918,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + ring(cyclopropanone)"""),
)

species(
    label = 'C3H4O(121)(120)',
    structure = SMILES('CC=C=O'),
    E0 = (-77.7156,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2120,512.5,787.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.447917,'amu*angstrom^2'), symmetry=1, barrier=(10.2985,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2689.99,'J/mol'), sigma=(5.15244,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=420.17 K, Pc=44.62 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.00496,0.0183622,-5.86278e-07,-8.1995e-09,3.3864e-12,-9308.28,12.0089], Tmin=(100,'K'), Tmax=(1106.37,'K')), NASAPolynomial(coeffs=[5.96289,0.0150316,-6.0541e-06,1.11098e-09,-7.67696e-14,-10413.5,-4.59703], Tmin=(1106.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-77.7156,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""methylketene""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C3H4O(122)(121)',
    structure = SMILES('[CH2]C(=C)[O]'),
    E0 = (110.41,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2950,3100,1380,975,1025,1650,3000,3100,440,815,1455,1000,1477.82],'cm^-1')),
        HinderedRotor(inertia=(0.530916,'amu*angstrom^2'), symmetry=1, barrier=(12.2068,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3365.98,'J/mol'), sigma=(5.64088,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=525.76 K, Pc=42.55 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.69662,0.0242907,-7.63674e-06,-9.31844e-09,6.21033e-12,13330.3,14.3522], Tmin=(100,'K'), Tmax=(924.136,'K')), NASAPolynomial(coeffs=[8.66414,0.00984176,-2.65664e-06,4.14902e-10,-2.77495e-14,11741.3,-16.5962], Tmin=(924.136,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(110.41,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'C3H4O(124)(123)',
    structure = SMILES('C=C1CO1'),
    E0 = (24.285,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,3150,900,1100,2950,3100,1380,975,1025,1650,592.072,592.099,593.163,593.491,594.137,595.104,595.175,4000],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3128.07,'J/mol'), sigma=(5.27733,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=488.60 K, Pc=48.29 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.97478,0.00612362,6.24447e-05,-9.43839e-08,3.93209e-11,2973,8.45963], Tmin=(100,'K'), Tmax=(918.038,'K')), NASAPolynomial(coeffs=[14.1102,0.00013146,2.75083e-06,-5.76257e-10,3.43139e-14,-863.606,-54.0705], Tmin=(918.038,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(24.285,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(182.918,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(methyleneoxirane)"""),
)

species(
    label = 'CO(10)(11)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.5971,-0.00102424,2.83336e-06,-1.75825e-09,3.42587e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.93,'K')), NASAPolynomial(coeffs=[2.92796,0.00181931,-8.35308e-07,1.51269e-10,-9.88872e-15,-14292.7,6.51157], Tmin=(1669.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C2H4(19)(20)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'HCO(14)(15)',
    structure = SMILES('[CH]=O'),
    E0 = (32.4782,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1131.19,1955.83,1955.83],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.018,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.23755,-0.00332075,1.4003e-05,-1.3424e-08,4.37416e-12,3872.41,3.30835], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.92002,0.00252279,-6.71004e-07,1.05616e-10,-7.43798e-15,3653.43,3.58077], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(32.4782,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HCO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C2H3(28)(29)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CH2(17)(18)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CH2CO(26)(27)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CH2(S)(21)(22)',
    structure = SMILES('[CH2]'),
    E0 = (418.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1358.21,2621.43,3089.55],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(418.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CH3(15)(16)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'HCCO(47)(47)',
    structure = SMILES('C#C[O]'),
    E0 = (166.705,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,180],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (41.0287,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1247.18,'J/mol'), sigma=(2.5,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.87608,0.0221205,-3.58869e-05,3.05403e-08,-1.01281e-11,20163.4,13.6968], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.91479,0.00371409,-1.30137e-06,2.06473e-10,-1.21477e-14,19359.6,-5.50567], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(166.705,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(87.302,'J/(mol*K)'), label="""HCCO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'H(3)(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CH2CCHO(2810)',
    structure = SMILES('C=[C]C=O'),
    E0 = (174.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2782.5,750,1395,475,1775,1000,1685,370],'cm^-1')),
        HinderedRotor(inertia=(1.41891,'amu*angstrom^2'), symmetry=1, barrier=(32.6235,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.94303,0.0199368,-7.68275e-06,-1.86803e-09,1.48744e-12,21035.9,13.0019], Tmin=(100,'K'), Tmax=(1149.85,'K')), NASAPolynomial(coeffs=[6.82979,0.0121551,-5.01837e-06,9.28003e-10,-6.42475e-14,19762.6,-7.94199], Tmin=(1149.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(174.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH2CCHO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CHCHCHO(1679)',
    structure = SMILES('[CH]=CC=O'),
    E0 = (171.79,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,688.575,691.322,692.403,693.509,695.331],'cm^-1')),
        HinderedRotor(inertia=(0.0100227,'amu*angstrom^2'), symmetry=1, barrier=(3.38495,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.95468,0.0145151,1.89382e-05,-3.59857e-08,1.47962e-11,20706.8,12.171], Tmin=(100,'K'), Tmax=(981.049,'K')), NASAPolynomial(coeffs=[9.63601,0.00810119,-3.09994e-06,6.30252e-10,-4.9152e-14,18393.6,-25.043], Tmin=(981.049,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(171.79,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CHCHCHO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'CH2CHCO(2811)',
    structure = SMILES('C=C[C]=O'),
    E0 = (83.3963,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,1855,455,950],'cm^-1')),
        HinderedRotor(inertia=(1.27992,'amu*angstrom^2'), symmetry=1, barrier=(29.4278,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.08334,0.0153204,6.54286e-06,-1.77538e-08,7.39385e-12,10067.5,11.895], Tmin=(100,'K'), Tmax=(1002.99,'K')), NASAPolynomial(coeffs=[6.97837,0.0111885,-4.32951e-06,8.06755e-10,-5.75269e-14,8712.68,-9.76679], Tmin=(1002.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(83.3963,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH2CHCO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=[C]C[O](2812)',
    structure = SMILES('C=[C]C[O]'),
    E0 = (319.894,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,2950,3100,1380,975,1025,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.110139,'amu*angstrom^2'), symmetry=1, barrier=(2.5323,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.63091,0.0408484,-8.28216e-05,9.16883e-08,-3.63109e-11,38513.3,13.7], Tmin=(100,'K'), Tmax=(865.214,'K')), NASAPolynomial(coeffs=[-0.468918,0.0281978,-1.41122e-05,2.70328e-09,-1.84578e-13,40059.6,34.0424], Tmin=(865.214,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.894,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S) + radical(CCOJ)"""),
)

species(
    label = '[CH]=CC[O](2813)',
    structure = SMILES('[CH]=CC[O]'),
    E0 = (329.148,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,180],'cm^-1')),
        HinderedRotor(inertia=(0.294842,'amu*angstrom^2'), symmetry=1, barrier=(6.77899,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5878,0.0397932,-7.47329e-05,7.97904e-08,-3.12217e-11,39629.8,13.7845], Tmin=(100,'K'), Tmax=(857.498,'K')), NASAPolynomial(coeffs=[0.982501,0.0258294,-1.27807e-05,2.45093e-09,-1.6801e-13,40693.8,25.8811], Tmin=(857.498,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.148,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C[CH]O(2814)',
    structure = SMILES('[CH]C=CO'),
    E0 = (203.735,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(2.16611,'amu*angstrom^2'), symmetry=1, barrier=(49.8031,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.16414,'amu*angstrom^2'), symmetry=1, barrier=(49.7578,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.43518,0.0321429,-2.11365e-05,7.43426e-09,-1.09824e-12,24561.7,14.1742], Tmin=(100,'K'), Tmax=(1529.28,'K')), NASAPolynomial(coeffs=[8.00322,0.0175792,-6.85177e-06,1.2071e-09,-8.02562e-14,22858.7,-15.0537], Tmin=(1529.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(203.735,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=C=CO(2815)',
    structure = SMILES('C=C=CO'),
    E0 = (-26.0646,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3010,987.5,1337.5,450,1655,540,610,2055,2950,3100,1380,975,1025,1650],'cm^-1')),
        HinderedRotor(inertia=(1.34368,'amu*angstrom^2'), symmetry=1, barrier=(30.8938,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.31583,0.0236137,2.05754e-05,-5.73733e-08,2.79863e-11,-3061.58,12.125], Tmin=(100,'K'), Tmax=(901.949,'K')), NASAPolynomial(coeffs=[16.2977,-0.00239911,3.975e-06,-8.57293e-10,5.72973e-14,-7047.88,-62.0029], Tmin=(901.949,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-26.0646,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'C[C]C=O(2816)',
    structure = SMILES('C[C]C=O'),
    E0 = (227.131,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000,227.611],'cm^-1')),
        HinderedRotor(inertia=(1.48037,'amu*angstrom^2'), symmetry=1, barrier=(54.4866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.4783,'amu*angstrom^2'), symmetry=1, barrier=(54.4846,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.05555,0.0223225,-8.98181e-06,9.17949e-10,9.46449e-14,27350.1,22.9673], Tmin=(100,'K'), Tmax=(1973.95,'K')), NASAPolynomial(coeffs=[9.5957,0.0136013,-5.79817e-06,1.00574e-09,-6.37677e-14,23885.3,-15.269], Tmin=(1973.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(227.131,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsHHH) + group(Cds-OdCsH) + group(CsJ2_singlet-CsH)"""),
)

species(
    label = '[CH]CC=O(2817)',
    structure = SMILES('[CH]CC=O'),
    E0 = (249.567,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,337.901,1688.64,2188.82],'cm^-1')),
        HinderedRotor(inertia=(0.0840255,'amu*angstrom^2'), symmetry=1, barrier=(6.80846,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0014761,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.04973,0.0214287,-9.81322e-06,1.53399e-09,-1.17624e-14,30049.7,13.8345], Tmin=(100,'K'), Tmax=(1945.78,'K')), NASAPolynomial(coeffs=[9.73863,0.0114534,-5.03364e-06,8.93562e-10,-5.75962e-14,26732,-24.7245], Tmin=(1945.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(249.567,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cds-OdCsH) + group(CsJ2_singlet-CsH)"""),
)

species(
    label = '[C]=O(1191)',
    structure = SMILES('[C]=O'),
    E0 = (439.086,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3054.48],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.08916,0.00200416,-1.61661e-05,2.55058e-08,-1.16424e-11,52802.7,4.52505], Tmin=(100,'K'), Tmax=(856.11,'K')), NASAPolynomial(coeffs=[0.961625,0.00569045,-3.48044e-06,7.19202e-10,-5.08041e-14,53738.7,21.4663], Tmin=(856.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(439.086,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CdCdJ2_triplet)"""),
)

species(
    label = 'C[CH][C]=O(4263)',
    structure = SMILES('C[CH][C]=O'),
    E0 = (123.153,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.80212,0.0232241,-1.45862e-05,5.09515e-09,-7.41945e-13,14857.5,14.5102], Tmin=(100,'K'), Tmax=(1579.91,'K')), NASAPolynomial(coeffs=[7.15126,0.0122129,-4.13185e-06,6.83753e-10,-4.38947e-14,13483.3,-8.46104], Tmin=(1579.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(123.153,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCJCHO) + radical(CCCJ=O)"""),
)

species(
    label = 'acrolein(T)(2820)',
    structure = SMILES('C=C[CH][O]'),
    E0 = (175.967,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3025,407.5,1350,352.5,338.192,338.217],'cm^-1')),
        HinderedRotor(inertia=(0.430101,'amu*angstrom^2'), symmetry=1, barrier=(34.909,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.53857,0.0281494,-1.88419e-05,5.72102e-09,-5.00493e-13,21219.9,13.001], Tmin=(100,'K'), Tmax=(1228.78,'K')), NASAPolynomial(coeffs=[8.45063,0.0129027,-5.11122e-06,9.19806e-10,-6.24771e-14,19465.1,-17.9677], Tmin=(1228.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.967,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""acrolein(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C2H4(T)(899)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.54,1437.15,2688.96,2689.16],'cm^-1')),
        HinderedRotor(inertia=(0.0257549,'amu*angstrom^2'), symmetry=1, barrier=(17.2441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40736,0.0100312,6.40927e-06,-1.41291e-08,5.92671e-12,38288.2,6.11703], Tmin=(100,'K'), Tmax=(954.26,'K')), NASAPolynomial(coeffs=[5.52249,0.00856173,-2.90743e-06,5.02353e-10,-3.44572e-14,37547.8,-5.75276], Tmin=(954.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH2][C]=O(1196)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.185,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,539.612,539.669],'cm^-1')),
        HinderedRotor(inertia=(0.000578908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39563,0.0101365,2.30741e-06,-8.97567e-09,3.68242e-12,19290.3,10.0703], Tmin=(100,'K'), Tmax=(1068.9,'K')), NASAPolynomial(coeffs=[6.35055,0.00638951,-2.69368e-06,5.4221e-10,-4.02477e-14,18240.9,-6.33602], Tmin=(1068.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = 'O=C1[CH]C1(4264)',
    structure = SMILES('O=C1[CH]C1'),
    E0 = (163.926,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,825.93,825.989,826.028,826.069,826.075,826.088,826.113,826.161,826.191],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.22855,0.00494488,5.01652e-05,-7.16481e-08,2.87061e-11,19754.6,10.3859], Tmin=(100,'K'), Tmax=(932.507,'K')), NASAPolynomial(coeffs=[10.1859,0.00584946,-7.50231e-07,1.1246e-10,-1.23549e-14,17120.2,-29.8611], Tmin=(932.507,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(163.926,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(157.975,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + ring(cyclopropanone) + radical(CCJC=O)"""),
)

species(
    label = '[O]C1[CH]C1(4265)',
    structure = SMILES('[O]C1[CH]C1'),
    E0 = (314.389,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2883.33,3016.67,3150,900,966.667,1033.33,1100,558.295,874.616,875.281,875.393,876.312,876.5,878.834,879.018,880.035,3573.97],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.22489,0.00285183,6.22335e-05,-8.52852e-08,3.34903e-11,37853.1,13.7745], Tmin=(100,'K'), Tmax=(942.455,'K')), NASAPolynomial(coeffs=[11.012,0.00611404,-7.53268e-07,1.52367e-10,-1.79716e-14,34772.7,-31.8881], Tmin=(942.455,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(314.389,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CC(C)OJ) + radical(CCJCO)"""),
)

species(
    label = 'O[C]1[CH]C1(4266)',
    structure = SMILES('O[C]1[CH]C1'),
    E0 = (260.655,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2950,3150,900,1000,1100,180,839.622,839.622,839.626,839.628,839.628,839.64,3922.08],'cm^-1')),
        HinderedRotor(inertia=(0.199675,'amu*angstrom^2'), symmetry=1, barrier=(4.59091,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.91308,0.0155297,1.94131e-05,-3.81371e-08,1.62944e-11,31396.3,15.2021], Tmin=(100,'K'), Tmax=(948.767,'K')), NASAPolynomial(coeffs=[9.71713,0.00795532,-1.98904e-06,3.54525e-10,-2.79743e-14,29155.1,-22.2732], Tmin=(948.767,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(260.655,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C2CsJOH) + radical(CCJCO)"""),
)

species(
    label = 'OC1=CC1(4267)',
    structure = SMILES('OC1=CC1'),
    E0 = (60.0927,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2950,3150,900,1000,1100,516.173,516.307,516.414,516.69,516.732,516.776,516.838,1817.83],'cm^-1')),
        HinderedRotor(inertia=(0.000632388,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.62567,0.015666,3.82377e-05,-7.20029e-08,3.21e-11,7290.56,11.7458], Tmin=(100,'K'), Tmax=(912.884,'K')), NASAPolynomial(coeffs=[15.1493,-0.00110187,3.17466e-06,-6.69871e-10,4.22967e-14,3416.21,-56.2286], Tmin=(912.884,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(60.0927,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclopropene)"""),
)

species(
    label = 'C[C]=C=O(2818)',
    structure = SMILES('C[C]=C=O'),
    E0 = (160.123,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2120,512.5,787.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370],'cm^-1')),
        HinderedRotor(inertia=(0.378746,'amu*angstrom^2'), symmetry=1, barrier=(8.70812,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.44025,0.0156634,1.33655e-05,-6.47172e-08,6.07655e-11,19274.9,11.0101], Tmin=(100,'K'), Tmax=(403.564,'K')), NASAPolynomial(coeffs=[3.93938,0.0159531,-7.17686e-06,1.37349e-09,-9.63755e-14,19191.9,8.52662], Tmin=(403.564,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.123,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S)"""),
)

species(
    label = 'C[C]=C[O](2819)',
    structure = SMILES('C[C]=C[O]'),
    E0 = (212.355,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180],'cm^-1')),
        HinderedRotor(inertia=(0.306785,'amu*angstrom^2'), symmetry=1, barrier=(7.05358,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.87679,0.0291902,-4.12631e-05,4.28084e-08,-1.76381e-11,25576.5,13.3616], Tmin=(100,'K'), Tmax=(807.452,'K')), NASAPolynomial(coeffs=[1.96525,0.0233719,-1.12572e-05,2.18411e-09,-1.52721e-13,26060.6,19.6504], Tmin=(807.452,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(212.355,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=COJ) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=[C]O(2821)',
    structure = SMILES('[CH2]C=[C]O'),
    E0 = (224.294,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1685,370,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.206965,'amu*angstrom^2'), symmetry=1, barrier=(4.75853,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.69007,'amu*angstrom^2'), symmetry=1, barrier=(15.8661,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.71481,0.0306825,-3.73315e-05,3.08792e-08,-1.09328e-11,27020.3,15.471], Tmin=(100,'K'), Tmax=(771.374,'K')), NASAPolynomial(coeffs=[4.68419,0.0180544,-8.07735e-06,1.53601e-09,-1.0692e-13,26788.3,6.94699], Tmin=(771.374,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(224.294,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Allyl_P) + radical(C=CJO)"""),
)

species(
    label = 'O(4)(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'H2CCCH2(837)',
    structure = SMILES('C=C=C'),
    E0 = (175.934,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,540,610,2055],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (40.0639,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.37448,0.00704613,2.78309e-05,-3.99448e-08,1.55731e-11,21188.6,7.62046], Tmin=(100,'K'), Tmax=(949.703,'K')), NASAPolynomial(coeffs=[6.79954,0.00959982,-3.0207e-06,5.37832e-10,-3.9261e-14,19772.3,-12.7581], Tmin=(949.703,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.934,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(157.975,'J/(mol*K)'), label="""allene""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=C([CH2])O(4268)',
    structure = SMILES('[CH]C(=C)O'),
    E0 = (184.373,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(2.15785,'amu*angstrom^2'), symmetry=1, barrier=(49.6133,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.15943,'amu*angstrom^2'), symmetry=1, barrier=(49.6495,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.38639,0.0274095,4.34098e-06,-2.73972e-08,1.3236e-11,22240.4,14.383], Tmin=(100,'K'), Tmax=(947.685,'K')), NASAPolynomial(coeffs=[10.645,0.0125718,-3.86207e-06,6.65027e-10,-4.73682e-14,19776,-29.7594], Tmin=(947.685,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(184.373,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=C(C)[O](4269)',
    structure = SMILES('[CH]=C(C)[O]'),
    E0 = (198.59,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(0.320495,'amu*angstrom^2'), symmetry=1, barrier=(7.36881,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.64262,0.0274444,-2.15887e-05,9.3379e-09,-1.65054e-12,23935.7,14.2603], Tmin=(100,'K'), Tmax=(1341.7,'K')), NASAPolynomial(coeffs=[7.83004,0.0119796,-4.29975e-06,7.47552e-10,-4.99368e-14,22543.6,-12.2909], Tmin=(1341.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(198.59,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH2][C]1CO1(4270)',
    structure = SMILES('[CH2][C]1CO1'),
    E0 = (284.409,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.84286,0.0225091,-1.20681e-05,2.93136e-09,-2.26296e-13,34250.6,14.9654], Tmin=(100,'K'), Tmax=(1573.6,'K')), NASAPolynomial(coeffs=[7.89911,0.0121997,-4.66529e-06,8.22206e-10,-5.43894e-14,32344.4,-12.721], Tmin=(1573.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(284.409,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C2CsJO) + radical(CJCO)"""),
)

species(
    label = '[O][C]1CC1(4271)',
    structure = SMILES('[O][C]1CC1'),
    E0 = (291.115,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.88147,0.016737,1.67746e-05,-3.384e-08,1.41453e-11,35060.3,11.9351], Tmin=(100,'K'), Tmax=(970.467,'K')), NASAPolynomial(coeffs=[9.13419,0.0103808,-3.41095e-06,6.42091e-10,-4.82614e-14,32932.4,-22.7538], Tmin=(970.467,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(291.115,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C2CsJOH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2][C]=C(2809)',
    structure = SMILES('[CH2][C]=C'),
    E0 = (395.31,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,1685,370,2950,3100,1380,975,1025,1650],'cm^-1')),
        HinderedRotor(inertia=(0.110742,'amu*angstrom^2'), symmetry=1, barrier=(23.6191,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (40.0639,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.2858,0.0103674,1.67979e-05,-2.70066e-08,1.05238e-11,47575.3,10.4037], Tmin=(100,'K'), Tmax=(980.878,'K')), NASAPolynomial(coeffs=[6.52788,0.0104289,-3.6086e-06,6.68502e-10,-4.85541e-14,46300.3,-8.43206], Tmin=(980.878,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(395.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'C=C1[CH]O1(4272)',
    structure = SMILES('C=C1[CH]O1'),
    E0 = (141.58,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2950,1000,596.366,596.368,596.37,596.371,596.371,596.374,596.376],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.11454,-0.00414347,9.976e-05,-1.41686e-07,5.83336e-11,17082.1,9.24904], Tmin=(100,'K'), Tmax=(915.471,'K')), NASAPolynomial(coeffs=[18.2431,-0.00903274,7.47468e-06,-1.44389e-09,9.02077e-14,11747.1,-76.4107], Tmin=(915.471,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(141.58,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(157.975,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(methyleneoxirane) + radical(C=CCJO)"""),
)

species(
    label = '[CH]=C1CO1(4273)',
    structure = SMILES('[CH]=C1CO1'),
    E0 = (271.381,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,3150,900,1100,3120,650,792.5,1650,580.979,581.051,581.091,581.266,581.276,581.327,3663.48],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (55.0553,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.90224,0.00962726,4.58799e-05,-7.71681e-08,3.35014e-11,32692.7,9.81659], Tmin=(100,'K'), Tmax=(911.867,'K')), NASAPolynomial(coeffs=[14.3679,-0.00273051,3.80142e-06,-7.78901e-10,4.95005e-14,29024.4,-53.0894], Tmin=(911.867,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(271.381,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(157.975,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(methyleneoxirane) + radical(Cds_P)"""),
)

species(
    label = 'O(S)(1202)',
    structure = SMILES('O'),
    E0 = (432.331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,51997.4,2.99252], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,51997.4,2.99252], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(432.331,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O(S)""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = '[CH2]C1[CH]O1(4274)',
    structure = SMILES('[CH2]C1[CH]O1'),
    E0 = (288.027,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,3150,900,1100,180,383.437,845.951,846.004,846.055,846.759,4000],'cm^-1')),
        HinderedRotor(inertia=(0.0427845,'amu*angstrom^2'), symmetry=1, barrier=(21.7739,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.69675,0.0195606,1.3941e-05,-3.5492e-08,1.58732e-11,34696.8,14.5659], Tmin=(100,'K'), Tmax=(954.782,'K')), NASAPolynomial(coeffs=[11.1702,0.00677512,-1.65626e-06,3.145e-10,-2.63196e-14,32043.4,-31.343], Tmin=(954.782,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(288.027,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CJCO) + radical(CCsJO)"""),
)

species(
    label = 'C[C]1[CH]O1(4275)',
    structure = SMILES('C[C]1[CH]O1'),
    E0 = (256.542,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2950,1000,180,180,1025.04,1025.13,1026.16,4000],'cm^-1')),
        HinderedRotor(inertia=(0.657803,'amu*angstrom^2'), symmetry=1, barrier=(15.1242,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.84749,0.0204205,-7.02956e-07,-1.19182e-08,5.5098e-12,30900.7,14.5064], Tmin=(100,'K'), Tmax=(1033.93,'K')), NASAPolynomial(coeffs=[7.81244,0.0121735,-4.64061e-06,8.74424e-10,-6.2718e-14,29288.1,-12.4456], Tmin=(1033.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(256.542,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C2CsJO) + radical(CCsJO)"""),
)

species(
    label = '[CH2]O[C]=C(4276)',
    structure = SMILES('[CH2]O[C]=C'),
    E0 = (283.793,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,1685,370,2950,3100,1380,975,1025,1650,607.599,608.132],'cm^-1')),
        HinderedRotor(inertia=(0.0541024,'amu*angstrom^2'), symmetry=1, barrier=(14.1932,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0541922,'amu*angstrom^2'), symmetry=1, barrier=(14.1935,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.71895,0.0199743,1.11331e-05,-3.28562e-08,1.53117e-11,34186,17.0659], Tmin=(100,'K'), Tmax=(932.118,'K')), NASAPolynomial(coeffs=[10.6429,0.00688602,-1.46284e-06,2.25572e-10,-1.7517e-14,31800.2,-25.4794], Tmin=(932.118,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(283.793,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COCJ) + radical(C=CJO)"""),
)

species(
    label = '[CH]C1CO1(4277)',
    structure = SMILES('[CH]C1CO1'),
    E0 = (347.669,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,600,948.286,948.286,948.286,948.286,948.286,948.286,948.286,948.286,948.286,2430.61],'cm^-1')),
        HinderedRotor(inertia=(0.00285414,'amu*angstrom^2'), symmetry=1, barrier=(0.2243,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (56.0633,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.12916,0.0293988,-2.40418e-05,1.16232e-08,-2.10239e-12,41892.5,13.6163], Tmin=(100,'K'), Tmax=(1719.55,'K')), NASAPolynomial(coeffs=[5.88902,0.0121017,-1.49389e-06,-1.05117e-11,9.44802e-15,41863.7,-2.88496], Tmin=(1719.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(347.669,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + ring(Ethylene_oxide)"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (228.149,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (318.839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (390.552,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (383.582,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (295.188,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (342.755,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (190.074,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (392.548,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (228.708,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (117.802,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (283.979,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (286.605,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (306.478,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (481.147,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (348.574,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (308.7,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (334.166,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (190.074,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (172.721,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (215.726,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (541.265,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (757.232,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (378.681,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (365.185,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (336.69,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (285.628,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (118.499,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (338.085,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (187.94,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (302.892,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (295.188,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (371.915,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (234.656,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (239.367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (249.267,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (358.102,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (283.979,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (352.756,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (433.592,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (376.502,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (327.905,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (296.946,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (291.115,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (115.805,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (638.315,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (541.265,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (356.334,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (483.173,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (361.668,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (608.348,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (310.328,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS52',
    E0 = (281.516,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS53',
    E0 = (289.301,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS54',
    E0 = (322.822,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS55',
    E0 = (404.518,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction9',
    reactants = ['CO(10)(11)', 'C2H4(19)(20)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(0.236794,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;R_H] for rate rule [CO;ethene]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: 1,2_Insertion_CO"""),
)

reaction(
    label = 'reaction1',
    reactants = ['HCO(14)(15)', 'C2H3(28)(29)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.81e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 91 C2H3 + CHO <=> C3H4O in R_Recombination/training
This reaction matched rate rule [CO_pri_rad;Cd_pri_rad]
family: R_Recombination"""),
)

reaction(
    label = 'reaction21',
    reactants = ['H(3)(3)', 'CH2CCHO(2810)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_rad/OneDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)(3)', 'CHCHCHO(1679)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction23',
    reactants = ['H(3)(3)', 'CH2CHCO(2811)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.53107e+07,'m^3/(mol*s)'), n=-0.133333, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;CO_sec_rad] for rate rule [H_rad;CO_rad/OneDe]
Euclidian distance = 1.41421356237
family: R_Recombination"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C=[C]C[O](2812)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C3H4O(116)(115)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH]=CC[O](2813)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=C[CH]O(2814)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=C=CO(2815)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(605.045,'s^-1'), n=2.96, Ea=(143.867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_H;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C[C]C=O(2816)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.84394e+15,'s^-1'), n=-1.07844, Ea=(56.8484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;CsJ2C;CH] for rate rule [CsJ2-C;CsJ2C;CH3]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]CC=O(2817)'],
    products = ['C3H4O(113)(112)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(2.90176e+13,'s^-1'), n=-0.332469, Ea=(37.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [singletcarbene_CH;singletcarbene;CH2(C)] + [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH2(C)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction13',
    reactants = ['H(3)(3)', 'CH2CHCO(2811)'],
    products = ['C3H4O(116)(115)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(170.641,'m^3/(mol*s)'), n=1.56204, Ea=(11.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C2H4(19)(20)', '[C]=O(1191)'],
    products = ['C3H4O(116)(115)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(8.84e+07,'cm^3/(mol*s)'), n=1.55, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;Y_1centerbirad] for rate rule [Cds-HH_Cds-HH;CO_birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from -2.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['CH2(17)(18)', 'CH2CO(26)(27)'],
    products = ['C3H4O(116)(115)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(8.08719,'m^3/(mol*s)'), n=1.77401, Ea=(28.3131,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Ck;YJ] for rate rule [Cds-HH_Ck;CH2_triplet]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C3H4O(116)(115)'],
    products = ['C[CH][C]=O(4263)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(34962.3,'s^-1'), n=2.56136, Ea=(141.488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['acrolein(T)(2820)'],
    products = ['C3H4O(116)(115)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(4.89315e+07,'s^-1'), n=1.5961, Ea=(158.199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;XH_out] for rate rule [R2H_S;Y_rad_out;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C3H4O(116)(115)'],
    products = ['C3H4O(121)(120)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C3H4O(116)(115)'],
    products = ['C3H4O(117)(116)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(4.01367e+13,'s^-1'), n=0.0238333, Ea=(5.50893,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_2H;Ypri_rad_out] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;C_rad_out_2H;Ypri_rad_out]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction20',
    reactants = ['CO(10)(11)', 'C2H4(T)(899)'],
    products = ['C3H4O(116)(115)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2259.43,'m^3/(mol*s)'), n=0.633378, Ea=(16.7988,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [COm;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_COm"""),
)

reaction(
    label = 'reaction21',
    reactants = ['CH2(17)(18)', '[CH2][C]=O(1196)'],
    products = ['C3H4O(116)(115)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['C2H4(T)(899)', '[C]=O(1191)'],
    products = ['C3H4O(116)(115)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(4.4725e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['H(3)(3)', 'O=C1[CH]C1(4264)'],
    products = ['C3H4O(117)(116)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/OneDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction24',
    reactants = ['CH2(S)(21)(22)', 'CH2CO(26)(27)'],
    products = ['C3H4O(117)(116)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.56622e+08,'m^3/(mol*s)'), n=-0.441667, Ea=(7.08269,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;mb_db]
Euclidian distance = 0
family: 1+2_Cycloaddition"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[O]C1[CH]C1(4265)'],
    products = ['C3H4O(117)(116)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2.24409e+10,'s^-1'), n=0.34095, Ea=(22.3009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['O[C]1[CH]C1(4266)'],
    products = ['C3H4O(117)(116)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C3H4O(122)(121)'],
    products = ['C3H4O(117)(116)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(7.38971e+10,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C3H4O(124)(123)'],
    products = ['C3H4O(117)(116)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction29',
    reactants = ['OC1=CC1(4267)'],
    products = ['C3H4O(117)(116)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1713.16,'s^-1'), n=2.9, Ea=(127.847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_Cs;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_Cs;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction1',
    reactants = ['CH3(15)(16)', 'HCCO(47)(47)'],
    products = ['C3H4O(121)(120)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.705e+09,'cm^3/(mol*s)'), n=1.07, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 48 used for C_methyl;Cd_allenic
Exact match found for rate rule [Cd_allenic;C_methyl]
Euclidian distance = 0
family: R_Recombination
Ea raised from -9.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction31',
    reactants = ['H(3)(3)', 'CH2CHCO(2811)'],
    products = ['C3H4O(121)(120)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(3.156e+12,'cm^3/(mol*s)'), n=0.461, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 15 used for C_rad/H2/Cd;H_rad
Exact match found for rate rule [C_rad/H2/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)(3)', 'C[C]=C=O(2818)'],
    products = ['C3H4O(121)(120)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(2.048e+13,'cm^3/(mol*s)'), n=0.206, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 44 used for Cd_allenic;H_rad
Exact match found for rate rule [H_rad;Cd_allenic]
Euclidian distance = 0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction5',
    reactants = ['C[C]=C[O](2819)'],
    products = ['C3H4O(121)(120)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(2.24409e+10,'s^-1'), n=0.34095, Ea=(22.3009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction34',
    reactants = ['acrolein(T)(2820)'],
    products = ['C3H4O(121)(120)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]C=[C]O(2821)'],
    products = ['C3H4O(121)(120)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CH2(S)(21)(22)', 'CH2CO(26)(27)'],
    products = ['C3H4O(121)(120)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(3.97e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.324, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene;Cd_pri
Exact match found for rate rule [carbene;Cd_pri]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -3.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction9',
    reactants = ['C[C]C=O(2816)'],
    products = ['C3H4O(121)(120)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(6.14647e+14,'s^-1'), n=-1.07844, Ea=(56.8484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CsJ2-C;CsJ2C;CH]
Euclidian distance = 0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

reaction(
    label = 'reaction38',
    reactants = ['CH2(17)(18)', 'CH2CO(26)(27)'],
    products = ['C3H4O(122)(121)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(1.54607e+06,'m^3/(mol*s)'), n=0.466452, Ea=(32.4943,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Ck_O;YJ] for rate rule [Ck_O;CH2_triplet]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction39',
    reactants = ['O(4)(4)', 'H2CCCH2(837)'],
    products = ['C3H4O(122)(121)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(1.70446,'m^3/(mol*s)'), n=2.07639, Ea=(14.6531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ca_Cds-HH;YJ] for rate rule [Ca_Cds-HH;O_atom_triplet]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction40',
    reactants = ['[CH]=C([CH2])O(4268)'],
    products = ['C3H4O(122)(121)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction41',
    reactants = ['[CH]=C(C)[O](4269)'],
    products = ['C3H4O(122)(121)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(720,'s^-1'), n=2.932, Ea=(129.315,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 57 used for R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H
Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction42',
    reactants = ['C3H4O(122)(121)'],
    products = ['[CH2][C]1CO1(4270)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(1.18543e+12,'s^-1'), n=0.412677, Ea=(186.536,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra;radadd_intra] for rate rule [R3_D;doublebond_intra;radadd_intra_O]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction43',
    reactants = ['C3H4O(122)(121)'],
    products = ['[O][C]1CC1(4271)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(3.68393e+12,'s^-1'), n=-0.105173, Ea=(180.704,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 135 used for R3_D;doublebond_intra;radadd_intra_cs2H
Exact match found for rate rule [R3_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 179.8 to 180.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction44',
    reactants = ['C3H4O(122)(121)'],
    products = ['C3H4O(124)(123)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(1.18842e+14,'s^-1'), n=0.0123667, Ea=(5.39457,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_out;Cpri_rad_out_2H] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;O_rad;Cpri_rad_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction45',
    reactants = ['O(4)(4)', '[CH2][C]=C(2809)'],
    products = ['C3H4O(122)(121)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 2 used for Y_rad;O_birad
Exact match found for rate rule [Y_rad;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction46',
    reactants = ['CH2(17)(18)', '[CH2][C]=O(1196)'],
    products = ['C3H4O(122)(121)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction47',
    reactants = ['H(3)(3)', 'C=C1[CH]O1(4272)'],
    products = ['C3H4O(124)(123)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;H_rad] for rate rule [C_rad/H/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction48',
    reactants = ['H(3)(3)', '[CH]=C1CO1(4273)'],
    products = ['C3H4O(124)(123)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction49',
    reactants = ['CH2(S)(21)(22)', 'CH2CO(26)(27)'],
    products = ['C3H4O(124)(123)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(7.23836e+08,'m^3/(mol*s)'), n=-0.586333, Ea=(3.56505,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;multiplebond] for rate rule [carbene;mb_carbonyl]
Euclidian distance = 1.0
family: 1+2_Cycloaddition"""),
)

reaction(
    label = 'reaction50',
    reactants = ['H2CCCH2(837)', 'O(S)(1202)'],
    products = ['C3H4O(124)(123)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(1.19311e+07,'m^3/(mol*s)'), n=0, Ea=(0.08368,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [o_atom_singlet;mb_db]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1+2_Cycloaddition"""),
)

reaction(
    label = 'reaction51',
    reactants = ['[CH2]C1[CH]O1(4274)'],
    products = ['C3H4O(124)(123)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(2.24409e+10,'s^-1'), n=0.34095, Ea=(22.3009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_NDe;XH_Rrad] + [R2radExo;Y_rad;XH_Rrad] for rate rule [R2radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction52',
    reactants = ['C[C]1[CH]O1(4275)'],
    products = ['C3H4O(124)(123)'],
    transitionState = 'TS52',
    kinetics = Arrhenius(A=(1.54267e+09,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction53',
    reactants = ['[CH2]O[C]=C(4276)'],
    products = ['C3H4O(124)(123)'],
    transitionState = 'TS53',
    kinetics = Arrhenius(A=(4.01367e+13,'s^-1'), n=0.0238333, Ea=(5.50893,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_2H;Ypri_rad_out] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;C_rad_out_2H;Ypri_rad_out]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction54',
    reactants = ['C=[C]C[O](2812)'],
    products = ['C3H4O(124)(123)'],
    transitionState = 'TS54',
    kinetics = Arrhenius(A=(2.18e+16,'s^-1'), n=0, Ea=(2.9288,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;O_rad;Ypri_rad_out]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction55',
    reactants = ['[CH]C1CO1(4277)'],
    products = ['C3H4O(124)(123)'],
    transitionState = 'TS55',
    kinetics = Arrhenius(A=(6.14647e+14,'s^-1'), n=-1.07844, Ea=(56.8484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH]
Euclidian distance = 1.0
family: Singlet_Carbene_Intra_Disproportionation"""),
)

network(
    label = '215',
    isomers = [
        'C3H4O(113)(112)',
        'C3H4O(116)(115)',
        'C3H4O(117)(116)',
        'C3H4O(121)(120)',
        'C3H4O(122)(121)',
        'C3H4O(124)(123)',
    ],
    reactants = [
        ('CO(10)(11)', 'C2H4(19)(20)'),
        ('HCO(14)(15)', 'C2H3(28)(29)'),
        ('CH2(17)(18)', 'CH2CO(26)(27)'),
        ('CH2(S)(21)(22)', 'CH2CO(26)(27)'),
        ('CH3(15)(16)', 'HCCO(47)(47)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '215',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

