species(
    label = 'C=[C]OC([O])=O(451)',
    structure = SMILES('C=[C]OC([O])=O'),
    E0 = (-48.0901,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,180,180,180,710.088,710.107,710.13,710.155,4000],'cm^-1')),
        HinderedRotor(inertia=(0.0657526,'amu*angstrom^2'), symmetry=1, barrier=(23.5318,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.158171,'amu*angstrom^2'), symmetry=1, barrier=(23.5315,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0462,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.97993,0.0407244,-4.09818e-05,1.99735e-08,-3.79653e-12,-5708.08,20.9088], Tmin=(100,'K'), Tmax=(1282.4,'K')), NASAPolynomial(coeffs=[12.0972,0.00916739,-4.07025e-06,7.84783e-10,-5.57612e-14,-8302.96,-30.4176], Tmin=(1282.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-48.0901,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-O2d)H) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + group(Cds-CdsHH) + radical(OC=OOJ) + radical(C=CJO)"""),
)

species(
    label = 'CH2CO(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 = 'CO2(13)',
    structure = SMILES('O=C=O'),
    E0 = (-403.131,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([459.165,1086.68,1086.68,2300.04],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1622.99,'J/mol'), sigma=(3.941,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.2779,0.00275787,7.12772e-06,-1.07853e-08,4.14219e-12,-48475.6,5.97857], Tmin=(100,'K'), Tmax=(988.19,'K')), NASAPolynomial(coeffs=[4.55073,0.00290726,-1.14642e-06,2.25794e-10,-1.69523e-14,-48986,-1.4567], Tmin=(988.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-403.131,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(62.3585,'J/(mol*K)'), label="""CO2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=C1OC1([O])[O](3938)',
    structure = SMILES('C=C1OC1([O])[O]'),
    E0 = (88.3946,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0462,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.46352,0.0356373,-3.69654e-05,2.17537e-08,-5.36793e-12,10685.2,15.2944], Tmin=(100,'K'), Tmax=(963.383,'K')), NASAPolynomial(coeffs=[6.99836,0.0168082,-7.64796e-06,1.46559e-09,-1.03063e-13,9811.45,-6.41432], Tmin=(963.383,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(88.3946,'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(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsOs) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(methyleneoxirane) + radical(CCOJ) + radical(CCOJ)"""),
)

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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,25472.7,-0.459785], Tmin=(4383.16,'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#COC([O])=O(3939)',
    structure = SMILES('C#COC([O])=O'),
    E0 = (-58.8728,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,527.992,528.705,528.922,528.931,529.239,529.306,529.699],'cm^-1')),
        HinderedRotor(inertia=(0.190165,'amu*angstrom^2'), symmetry=1, barrier=(37.763,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.190193,'amu*angstrom^2'), symmetry=1, barrier=(37.7699,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0382,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.02398,0.0365675,-2.81282e-05,4.75715e-09,1.83858e-12,-7003.62,16.5343], Tmin=(100,'K'), Tmax=(1042.59,'K')), NASAPolynomial(coeffs=[13.4084,0.00594635,-2.85755e-06,6.09932e-10,-4.72499e-14,-10087.1,-42.267], Tmin=(1042.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.8728,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Ct-CtOs) + group(Ct-CtH) + radical(OC=OOJ)"""),
)

species(
    label = '[O][C]=O(1735)',
    structure = SMILES('[O][C]=O'),
    E0 = (31.6077,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.75519,0.00179666,1.0886e-05,-1.61158e-08,6.19001e-12,3813.51,8.46922], Tmin=(100,'K'), Tmax=(1013.34,'K')), NASAPolynomial(coeffs=[6.47858,0.000188944,-2.6734e-07,1.25299e-10,-1.33679e-14,2792.17,-7.02172], Tmin=(1013.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.6077,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo library: thermo_DFT_CCSDTF12_BAC + radical((O)CJOH) + radical(OJC=O)"""),
)

species(
    label = '[CH]=COC([O])=O(3940)',
    structure = SMILES('[CH]=COC([O])=O'),
    E0 = (-40.7382,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,505.776,505.777,505.778,505.778,505.778,505.779,505.779],'cm^-1')),
        HinderedRotor(inertia=(0.097051,'amu*angstrom^2'), symmetry=1, barrier=(17.6175,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0970511,'amu*angstrom^2'), symmetry=1, barrier=(17.6175,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0462,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.67306,0.0428133,-3.21762e-05,9.23959e-10,5.24275e-12,-4808.31,19.282], Tmin=(100,'K'), Tmax=(962.977,'K')), NASAPolynomial(coeffs=[15.9281,0.00309854,-6.84892e-07,1.48415e-10,-1.44552e-14,-8457.81,-53.6466], Tmin=(962.977,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-40.7382,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-O2d)H) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + group(Cds-CdsHH) + radical(Cds_P) + radical(OC=OOJ)"""),
)

species(
    label = '[CH]=[C]OC(=O)O(3941)',
    structure = SMILES('[CH]=[C]OC(=O)O'),
    E0 = (-44.7422,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3615,1277.5,1000,3120,650,792.5,1650,398.088,398.102,398.112,398.119,398.129,398.154],'cm^-1')),
        HinderedRotor(inertia=(0.00106355,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.25257,'amu*angstrom^2'), symmetry=1, barrier=(28.4084,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.252554,'amu*angstrom^2'), symmetry=1, barrier=(28.4074,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0462,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.55253,0.0472059,-4.74036e-05,1.96174e-08,-2.32242e-12,-5287.37,22.3686], Tmin=(100,'K'), Tmax=(1047.74,'K')), NASAPolynomial(coeffs=[15.3017,0.00520923,-2.30284e-06,4.79784e-10,-3.699e-14,-8744.49,-47.3533], Tmin=(1047.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-44.7422,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(170.447,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-O2d)H) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=CJO)"""),
)

species(
    label = '[CH2][C]=O(266)',
    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: FFCM1(-) + radical(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = 'C=[C]O[C]1OO1(3942)',
    structure = SMILES('C=[C]O[C]1OO1'),
    E0 = (309.562,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0462,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.07796,0.0328632,-7.45793e-06,-2.43383e-08,1.48811e-11,37309.7,20.8238], Tmin=(100,'K'), Tmax=(912.113,'K')), NASAPolynomial(coeffs=[14.6512,0.00279007,7.76754e-07,-2.28044e-10,1.46928e-14,33973.4,-44.394], Tmin=(912.113,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(309.562,'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(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(dioxirane) + radical(C=CJO) + radical(Cs_P)"""),
)

species(
    label = '[CH2][C]1OC(=O)O1(3627)',
    structure = SMILES('[CH2][C]1OC(=O)O1'),
    E0 = (-82.7265,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0462,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.73681,0.00801186,7.08744e-05,-1.03236e-07,4.07576e-11,-9886.32,19.0035], Tmin=(100,'K'), Tmax=(964.42,'K')), NASAPolynomial(coeffs=[15.6654,0.00439329,-1.27045e-06,3.97032e-10,-4.25671e-14,-14705.5,-54.9575], Tmin=(964.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-82.7265,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsOs) + ring(Cyclobutane) + radical(Cs_P) + radical(CJCO)"""),
)

species(
    label = 'C=C1OC(=O)O1(3632)',
    structure = SMILES('C=C1OC(=O)O1'),
    E0 = (-319.558,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0462,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.22386,0.0243671,2.28524e-05,-5.37515e-08,2.33334e-11,-38356.8,12.5646], Tmin=(100,'K'), Tmax=(980.26,'K')), NASAPolynomial(coeffs=[15.8828,0.00458803,-1.90307e-06,5.04108e-10,-4.69266e-14,-42762.3,-61.8712], Tmin=(980.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-319.558,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(182.918,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-CdsCsCs) + group(Cds-OdOsOs) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

species(
    label = 'CO3t1(328)',
    structure = SMILES('[O]C([O])=O'),
    E0 = (-60.3782,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([180,620.86,888.822,888.96,891.449,1871.83],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (60.0089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.36989,0.0105617,-1.27509e-06,-7.37813e-09,3.82318e-12,-7236.21,10.2409], Tmin=(100,'K'), Tmax=(995.957,'K')), NASAPolynomial(coeffs=[7.17797,0.00288732,-1.19276e-06,2.48511e-10,-1.9462e-14,-8372.66,-10.0127], Tmin=(995.957,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-60.3782,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CO3t1""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'H2CC(T)(265)',
    structure = SMILES('[C]=C'),
    E0 = (600.324,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9483,-0.00181644,2.07122e-05,-2.36686e-08,8.4544e-12,72206.8,5.31552], Tmin=(100,'K'), Tmax=(953.673,'K')), NASAPolynomial(coeffs=[4.20276,0.00473416,-1.573e-06,2.85895e-10,-2.08634e-14,71811.9,2.28369], Tmin=(953.673,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(600.324,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""H2CC(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,29226.7,5.11107], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,29226.7,5.11085], Tmin=(4383.16,'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]O[C]=O(3518)',
    structure = SMILES('C=[C]O[C]=O'),
    E0 = (141.993,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1855,455,950,1685,370,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.24871,'amu*angstrom^2'), symmetry=1, barrier=(28.7104,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.2475,'amu*angstrom^2'), symmetry=1, barrier=(28.6825,'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=[2.4468,0.0347823,-3.82776e-05,2.17537e-08,-4.96395e-12,17133.3,16.4613], Tmin=(100,'K'), Tmax=(1058.71,'K')), NASAPolynomial(coeffs=[8.58941,0.011574,-5.39508e-06,1.04733e-09,-7.43258e-14,15832.7,-13.5236], Tmin=(1058.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(141.993,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical((O)CJOC) + radical(C=CJO)"""),
)

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,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], 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 = (-48.0901,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (88.3946,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (168.029,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (0.672413,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (64.6986,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-11.702,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (191.793,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (309.562,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (194.08,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-39.8058,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (539.946,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (384.998,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=[C]OC([O])=O(451)'],
    products = ['CH2CO(27)', 'CO2(13)'],
    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]OC([O])=O(451)'],
    products = ['C=C1OC1([O])[O](3938)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.241e+10,'s^-1'), n=0.754, Ea=(136.485,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_cddouble] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_cddouble]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic
Ea raised from 135.9 to 136.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C#COC([O])=O(3939)'],
    products = ['C=[C]OC([O])=O(451)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH2CO(27)', '[O][C]=O(1735)'],
    products = ['C=[C]OC([O])=O(451)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(11.6997,'m^3/(mol*s)'), n=2.021, Ea=(29.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd;CJ]
Euclidian distance = 1.41421356237
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH]=COC([O])=O(3940)'],
    products = ['C=[C]OC([O])=O(451)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH]=[C]OC(=O)O(3941)'],
    products = ['C=[C]OC([O])=O(451)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;Cd_rad_out_singleH;XH_out] for rate rule [R5HJ_1;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2][C]=O(266)', '[O][C]=O(1735)'],
    products = ['C=[C]OC([O])=O(451)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(7.35017e+06,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=[C]OC([O])=O(451)'],
    products = ['C=[C]O[C]1OO1(3942)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.55936e+11,'s^-1'), n=0.551275, Ea=(357.652,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic
Ea raised from 356.8 to 357.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=[C]OC([O])=O(451)'],
    products = ['[CH2][C]1OC(=O)O1(3627)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(3.006e+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_cddouble]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=[C]OC([O])=O(451)'],
    products = ['C=C1OC(=O)O1(3632)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(3.24e+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
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['CO3t1(328)', 'H2CC(T)(265)'],
    products = ['C=[C]OC([O])=O(451)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(164215,'m^3/(mol*s)'), n=0.884925, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Birad_R_Recombination
Ea raised from -2.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction12',
    reactants = ['O(4)', 'C=[C]O[C]=O(3518)'],
    products = ['C=[C]OC([O])=O(451)'],
    transitionState = 'TS12',
    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 [CO_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '220',
    isomers = [
        'C=[C]OC([O])=O(451)',
    ],
    reactants = [
        ('CH2CO(27)', 'CO2(13)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '220',
    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,
)

