species(
    label = 'C=C([O])C[C]=O(1075)',
    structure = SMILES('C=C([O])C[C]=O'),
    E0 = (-9.93192,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1855,455,950,350,440,435,1725,318.048,327.108],'cm^-1')),
        HinderedRotor(inertia=(0.00149785,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.187794,'amu*angstrom^2'), symmetry=1, barrier=(14.1744,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.8518,0.0390599,-1.98669e-05,-3.983e-09,4.33907e-12,-1110.19,21.7565], Tmin=(100,'K'), Tmax=(1073,'K')), NASAPolynomial(coeffs=[13.0537,0.0132107,-5.97245e-06,1.20314e-09,-8.89465e-14,-4430.01,-37.3434], Tmin=(1073,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-9.93192,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CCCJ=O)"""),
)

species(
    label = 'CH2CO(28)',
    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: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C1([O])CC1=O(4591)',
    structure = SMILES('[CH2]C1([O])CC1=O'),
    E0 = (251.602,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32471,0.0558139,-6.10874e-05,3.04613e-08,-4.64446e-12,30360,20.2176], Tmin=(100,'K'), Tmax=(886.93,'K')), NASAPolynomial(coeffs=[13.7042,0.0107186,-2.97695e-06,4.29238e-10,-2.60027e-14,27741.8,-40.4012], Tmin=(886.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(251.602,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsOs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(cyclopropanone) + radical(CC(C)(C=O)OJ) + radical(CJC(C)(C=O)O)"""),
)

species(
    label = 'H(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 = 'C=C([O])C=C=O(4596)',
    structure = SMILES('C=C([O])C=C=O'),
    E0 = (-55.5262,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2120,512.5,787.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.677304,'amu*angstrom^2'), symmetry=1, barrier=(15.5726,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (83.0654,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.76649,0.0475408,-5.47877e-05,3.26419e-08,-7.62372e-12,-6596.45,18.5953], Tmin=(100,'K'), Tmax=(1052.24,'K')), NASAPolynomial(coeffs=[11.0503,0.0122492,-4.47858e-06,7.67666e-10,-5.07755e-14,-8550.21,-26.6665], Tmin=(1052.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-55.5262,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=[C][O](173)',
    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,-8.97566e-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,-4.02476e-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: Klippenstein_Glarborg2016 + radical(CsCJ=O) + radical(CJC=O)"""),
)

species(
    label = 'C=C([O])[CH]C=O(4597)',
    structure = SMILES('C=C([O])C=C[O]'),
    E0 = (-49.4969,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.3607,0.0446863,-1.00193e-05,-3.58099e-08,2.21363e-11,-5845.51,19.4834], Tmin=(100,'K'), Tmax=(902.98,'K')), NASAPolynomial(coeffs=[19.5497,0.000521001,2.86674e-06,-6.71638e-10,4.54752e-14,-10614.7,-74.6309], Tmin=(902.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-49.4969,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C(O)[CH][C]=O(4598)',
    structure = SMILES('[CH2]C(O)=C[C]=O'),
    E0 = (-12.3848,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,1855,455,950,3615,1277.5,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.859072,'amu*angstrom^2'), symmetry=1, barrier=(19.7518,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.85747,'amu*angstrom^2'), symmetry=1, barrier=(19.7149,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.857306,'amu*angstrom^2'), symmetry=1, barrier=(19.7112,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.00308,0.0651998,-8.40764e-05,5.23889e-08,-1.25921e-11,-1380.92,21.2746], Tmin=(100,'K'), Tmax=(1027.52,'K')), NASAPolynomial(coeffs=[14.9689,0.0108324,-4.70879e-06,8.93906e-10,-6.30074e-14,-4250.93,-46.4813], Tmin=(1027.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-12.3848,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=C(O)CJ) + radical(C=CCJ=O)"""),
)

species(
    label = '[CH]=C(O)C[C]=O(1113)',
    structure = SMILES('[CH]=C(O)C[C]=O'),
    E0 = (99.3594,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,3615,1277.5,1000,3120,650,792.5,1650,350,440,435,1725],'cm^-1')),
        HinderedRotor(inertia=(0.745821,'amu*angstrom^2'), symmetry=1, barrier=(17.1479,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.746095,'amu*angstrom^2'), symmetry=1, barrier=(17.1542,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.746134,'amu*angstrom^2'), symmetry=1, barrier=(17.1551,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.42924,0.0463933,-2.86502e-05,-3.82076e-09,6.35066e-12,12051.7,22.1726], Tmin=(100,'K'), Tmax=(1008.44,'K')), NASAPolynomial(coeffs=[16.6794,0.00759439,-3.20365e-06,6.86755e-10,-5.46871e-14,7873,-56.9971], Tmin=(1008.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(99.3594,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(CCCJ=O)"""),
)

species(
    label = '[CH]=C([O])CC=O(4599)',
    structure = SMILES('[CH]=C([O])CC=O'),
    E0 = (77.2036,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3120,650,792.5,1650,2782.5,750,1395,475,1775,1000,350,440,435,1725,539.445],'cm^-1')),
        HinderedRotor(inertia=(0.0673528,'amu*angstrom^2'), symmetry=1, barrier=(13.9269,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0674384,'amu*angstrom^2'), symmetry=1, barrier=(13.9278,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.83036,0.0398028,-2.18449e-05,-8.30971e-10,2.83597e-12,9370.21,21.4215], Tmin=(100,'K'), Tmax=(1129.76,'K')), NASAPolynomial(coeffs=[12.9834,0.0144231,-6.88022e-06,1.39231e-09,-1.02094e-13,5949.78,-37.7311], Tmin=(1129.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(77.2036,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=[C]C[C]1CO1(4600)',
    structure = SMILES('O=[C]C[C]1CO1'),
    E0 = (130.055,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.77006,0.0513234,-7.00728e-05,5.34998e-08,-1.53577e-11,15720.3,20.966], Tmin=(100,'K'), Tmax=(1054.05,'K')), NASAPolynomial(coeffs=[6.95947,0.0185983,-4.95674e-06,5.85505e-10,-2.54487e-14,15350.3,-0.909013], Tmin=(1054.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(130.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + ring(Ethylene_oxide) + radical(C2CsJO) + radical(CCCJ=O)"""),
)

species(
    label = '[O][C]1CC(=O)C1(4601)',
    structure = SMILES('[O][C]1CC(=O)C1'),
    E0 = (118.589,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.2912,0.0316858,-9.02527e-06,-6.8663e-09,3.70127e-12,14329.3,18.4939], Tmin=(100,'K'), Tmax=(1131.4,'K')), NASAPolynomial(coeffs=[8.79298,0.0199668,-8.42683e-06,1.58351e-09,-1.10874e-13,12137,-16.8632], Tmin=(1131.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(118.589,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + ring(Cyclobutanone) + radical(CC(C)OJ) + radical(C2CsJOH)"""),
)

species(
    label = 'C=C(O)C=C=O(4602)',
    structure = SMILES('C=C(O)C=C=O'),
    E0 = (-193.331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.09603,0.0550825,-5.96418e-05,3.14172e-08,-6.27804e-12,-23140.3,19.5012], Tmin=(100,'K'), Tmax=(1337.18,'K')), NASAPolynomial(coeffs=[15.6577,0.0074242,-1.58232e-06,1.7853e-10,-9.04427e-15,-26668.2,-53.6114], Tmin=(1337.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-193.331,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-(Cdd-O2d)CsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C([O])C(=C)[O](1073)',
    structure = SMILES('C=C([O])C(=C)[O]'),
    E0 = (-58.255,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.74776,'amu*angstrom^2'), symmetry=1, barrier=(17.1925,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4088.81,'J/mol'), sigma=(6.45843,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=638.66 K, Pc=34.44 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.997607,0.0584394,-6.83662e-05,3.90436e-08,-8.38063e-12,-6891.8,19.5611], Tmin=(100,'K'), Tmax=(1280.24,'K')), NASAPolynomial(coeffs=[15.401,0.00708442,-7.52352e-07,-4.1362e-11,8.63622e-15,-10059.1,-51.4517], Tmin=(1280.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.255,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C1CC(=O)O1(4580)',
    structure = SMILES('C=C1CC(=O)O1'),
    E0 = (-244.791,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.33356,0.0191575,5.26124e-05,-8.8607e-08,3.71013e-11,-29365.5,17.2543], Tmin=(100,'K'), Tmax=(938.436,'K')), NASAPolynomial(coeffs=[15.2932,0.00840941,-1.32274e-06,2.28837e-10,-2.31939e-14,-33756.9,-54.8829], Tmin=(938.436,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-244.791,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-OdCsOs) + group(Cds-CdsHH) + ring(4-Methylene-2-oxetanone)"""),
)

species(
    label = 'CO(12)',
    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 = '[CH2]C(=C)[O](2376)',
    structure = SMILES('[CH2]C(=C)[O]'),
    E0 = (110.41,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,1477.82],'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'),
    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(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[C]=O(361)',
    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: Klippenstein_Glarborg2016 + radical(CdCdJ2_triplet)"""),
)

species(
    label = 'O(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 = 'C=[C]C[C]=O(4603)',
    structure = SMILES('C=[C]C[C]=O'),
    E0 = (304.664,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1685,370,1855,455,950,2950,3100,1380,975,1025,1650,471.004],'cm^-1')),
        HinderedRotor(inertia=(0.0843649,'amu*angstrom^2'), symmetry=1, barrier=(13.3205,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0842745,'amu*angstrom^2'), symmetry=1, barrier=(13.3224,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.074,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.49518,0.0282115,-1.11739e-05,-2.4489e-09,1.75756e-12,36700.7,18.3757], Tmin=(100,'K'), Tmax=(1305.79,'K')), NASAPolynomial(coeffs=[9.9248,0.0152979,-7.64936e-06,1.52571e-09,-1.08865e-13,33921,-22.6642], Tmin=(1305.79,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(304.664,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(CCCJ=O)"""),
)

species(
    label = 'CC(=O)[CH][C]=O(4604)',
    structure = SMILES('CC([O])=C[C]=O'),
    E0 = (-33.4967,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49459,0.0595615,-8.42204e-05,6.47522e-08,-2.01403e-11,-3942.59,20.3273], Tmin=(100,'K'), Tmax=(783.71,'K')), NASAPolynomial(coeffs=[9.0362,0.0210688,-1.05448e-05,2.07825e-09,-1.47208e-13,-5124.65,-14.2184], Tmin=(783.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-33.4967,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cd-Cd(CO)H) + group(Cds-O2d(Cds-Cds)H) + radical(C=CCJ=O) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C1C[C]([O])O1(4584)',
    structure = SMILES('[CH2][C]1CC(=O)O1'),
    E0 = (77.8377,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.27133,0.0330652,-8.70785e-06,-1.42773e-08,9.21246e-12,9428.62,20.8611], Tmin=(100,'K'), Tmax=(889.245,'K')), NASAPolynomial(coeffs=[9.08634,0.0165842,-4.81686e-06,7.30642e-10,-4.6204e-14,7656.16,-14.3685], Tmin=(889.245,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(77.8377,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + ring(Beta-Propiolactone) + radical(C2CsJOC(O)) + radical(CJC(C)OC)"""),
)

species(
    label = 'CC(=O)C=C=O(4605)',
    structure = SMILES('CC(=O)C=C=O'),
    E0 = (-207.705,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.8344,0.0321254,-1.80276e-05,4.38285e-09,-4.12451e-13,-24946.4,16.9228], Tmin=(100,'K'), Tmax=(2316.02,'K')), NASAPolynomial(coeffs=[11.9134,0.016445,-7.87191e-06,1.45953e-09,-9.68953e-14,-29151.9,-34.5031], Tmin=(2316.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-207.705,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cds-(Cdd-O2d)CsH)"""),
)

species(
    label = 'O=[C]CC[C]=O(1078)',
    structure = SMILES('O=[C]CC[C]=O'),
    E0 = (10.0184,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1850,1860,440,470,900,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.219589,'amu*angstrom^2'), symmetry=1, barrier=(5.04878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.219348,'amu*angstrom^2'), symmetry=1, barrier=(5.04325,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.219435,'amu*angstrom^2'), symmetry=1, barrier=(5.04525,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3653.08,'J/mol'), sigma=(5.8998,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=570.60 K, Pc=40.36 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.77457,0.0560582,-9.27542e-05,8.55901e-08,-3.03003e-11,1278.26,22.5997], Tmin=(100,'K'), Tmax=(865.982,'K')), NASAPolynomial(coeffs=[5.06286,0.025085,-1.17634e-05,2.19217e-09,-1.47845e-13,1300.6,10.626], Tmin=(865.982,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(10.0184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(CCCJ=O) + radical(CCCJ=O)"""),
)

species(
    label = 'O=C1CC(=O)C1(1072)',
    structure = SMILES('O=C1CC(=O)C1'),
    E0 = (-190.645,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (84.0734,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.57109,0.0216109,2.2288e-05,-4.15653e-08,1.63969e-11,-22869.2,16.3732], Tmin=(100,'K'), Tmax=(1006.6,'K')), NASAPolynomial(coeffs=[9.58744,0.0175266,-7.08719e-06,1.37578e-09,-1.00981e-13,-25487.3,-23.5113], Tmin=(1006.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-190.645,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(232.805,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsCs) + group(Cds-OdCsCs) + ring(Cyclobutane)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'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=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'O=[C]C[C]=O(4606)',
    structure = SMILES('O=[C]C[C]=O'),
    E0 = (47.1985,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1850,1860,440,470,900,1000],'cm^-1')),
        HinderedRotor(inertia=(0.556551,'amu*angstrom^2'), symmetry=1, barrier=(12.7962,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.555981,'amu*angstrom^2'), symmetry=1, barrier=(12.7831,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0468,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96233,0.0530443,-0.000104389,9.76077e-08,-3.34758e-11,5742.3,16.1651], Tmin=(100,'K'), Tmax=(905.293,'K')), NASAPolynomial(coeffs=[6.16624,0.0143355,-6.89079e-06,1.24223e-09,-7.98341e-14,5806.2,0.858719], Tmin=(905.293,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(47.1985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCCJ=O) + radical(C=OCCJ=O)"""),
)

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 = '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"""),
)

transitionState(
    label = 'TS1',
    E0 = (-9.93192,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (254.112,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (167.258,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (145.001,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (101.994,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (141.984,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (291.488,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (121.512,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (320.37,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (221.284,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (118.589,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (53.4682,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (174.244,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-1.6476,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (16.8096,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (549.496,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (547.668,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (107.127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (232.238,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (53.4682,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (255.619,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-1.6476,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (428.761,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([O])C[C]=O(1075)'],
    products = ['CH2CO(28)', 'CH2CO(28)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=C([O])C[C]=O(1075)'],
    products = ['[CH2]C1([O])CC1=O(4591)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.62453e+10,'s^-1'), n=0.5217, Ea=(264.043,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_2H;radadd_intra] for rate rule [R4_S_D;doublebond_intra_2H;radadd_intra_CO]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C=C([O])C=C=O(4596)'],
    products = ['C=C([O])C[C]=O(1075)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.82e-16,'cm^3/(molecule*s)'), n=1.61, Ea=(10.992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Ck;HJ] for rate rule [Cds-OneDeH_Ck;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C=[C][O](173)', 'CH2CO(28)'],
    products = ['C=C([O])C[C]=O(1075)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.284303,'m^3/(mol*s)'), n=1.93802, Ea=(45.6341,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Ck;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C=C([O])C[C]=O(1075)'],
    products = ['C=C([O])[CH]C=O(4597)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(2.42705e+08,'s^-1'), n=1.50595, Ea=(111.926,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R2H_S;CO_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=C(O)[CH][C]=O(4598)'],
    products = ['C=C([O])C[C]=O(1075)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(52326.9,'s^-1'), n=2.1859, Ea=(154.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;Y_rad_out;O_H_out] + [R3H_SS_2Cd;Y_rad_out;XH_out] for rate rule [R3H_SS_2Cd;Y_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH]=C(O)C[C]=O(1113)'],
    products = ['C=C([O])C[C]=O(1075)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['[CH]=C([O])CC=O(4599)'],
    products = ['C=C([O])C[C]=O(1075)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;XH_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=[C][O](173)', 'C=[C][O](173)'],
    products = ['C=C([O])C[C]=O(1075)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.49215e+07,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=C([O])C[C]=O(1075)'],
    products = ['O=[C]C[C]1CO1(4600)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd_2H;radadd_intra] for rate rule [R3_D;doublebond_intra_secNd_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C([O])C[C]=O(1075)'],
    products = ['[O][C]1CC(=O)C1(4601)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.03419e+08,'s^-1'), n=1.06803, Ea=(128.521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_CO]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic
Ea raised from 127.5 to 128.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=C([O])C[C]=O(1075)'],
    products = ['C=C(O)C=C=O(4602)'],
    transitionState = 'TS12',
    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 = 'reaction12',
    reactants = ['C=C([O])C[C]=O(1075)'],
    products = ['C=C([O])C(=C)[O](1073)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.77139e+09,'s^-1'), n=0.981, Ea=(184.175,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CJ;CO] + [cCs(-HH)CJ;CJ;C] for rate rule [cCs(-HH)CJ;CJ;CO]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=C([O])C[C]=O(1075)'],
    products = ['C=C1CC(=O)O1(4580)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;Y_rad_out;Opri_rad]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CO(12)', '[CH2]C(=C)[O](2376)'],
    products = ['C=C([O])C[C]=O(1075)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2461.18,'m^3/(mol*s)'), n=1.0523, Ea=(25.6182,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [COm;C_pri_rad] for rate rule [COm;C_rad/H2/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_COm"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[C]=O(361)', '[CH2]C(=C)[O](2376)'],
    products = ['C=C([O])C[C]=O(1075)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(2.13464e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cd;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction17',
    reactants = ['O(4)', 'C=[C]C[C]=O(4603)'],
    products = ['C=C([O])C[C]=O(1075)'],
    transitionState = 'TS17',
    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="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=C([O])C[C]=O(1075)'],
    products = ['CC(=O)[CH][C]=O(4604)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(4.61991,'s^-1'), n=3.5644, Ea=(117.059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C([O])C[C]=O(1075)'],
    products = ['C=C1C[C]([O])O1(4584)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.503e+11,'s^-1'), n=0.221, Ea=(242.17,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_CO;carbonyl_intra;radadd_intra] for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_CO]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=C([O])C[C]=O(1075)'],
    products = ['CC(=O)C=C=O(4605)'],
    transitionState = 'TS20',
    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 = ['O=[C]CC[C]=O(1078)'],
    products = ['C=C([O])C[C]=O(1075)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(7.06e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HH)CJ;CJ;C]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=C([O])C[C]=O(1075)'],
    products = ['O=C1CC(=O)C1(1072)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [R4_SSS;Y_rad_out;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction23',
    reactants = ['CH2(19)', 'O=[C]C[C]=O(4606)'],
    products = ['C=C([O])C[C]=O(1075)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(2.13464e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_rad/NonDe;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '652',
    isomers = [
        'C=C([O])C[C]=O(1075)',
    ],
    reactants = [
        ('CH2CO(28)', 'CH2CO(28)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '652',
    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,
)

