species(
    label = 'C=[C]OO[CH]O(1121)',
    structure = SMILES('C=[C]OO[CH]O'),
    E0 = (194.523,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,500,795,815,2950,3100,1380,975,1025,1650,1685,370,3615,1277.5,1000,3025,407.5,1350,352.5,365.732],'cm^-1')),
        HinderedRotor(inertia=(0.107649,'amu*angstrom^2'), symmetry=1, barrier=(10.2173,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.107611,'amu*angstrom^2'), symmetry=1, barrier=(10.2168,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.107622,'amu*angstrom^2'), symmetry=1, barrier=(10.2163,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.377562,'amu*angstrom^2'), symmetry=1, barrier=(35.8411,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.33796,0.0621403,-8.88426e-05,6.72186e-08,-2.02419e-11,23488.3,25.9069], Tmin=(100,'K'), Tmax=(814.133,'K')), NASAPolynomial(coeffs=[10.18,0.0186981,-8.8038e-06,1.67833e-09,-1.16367e-13,22048.6,-14.9327], Tmin=(814.133,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(194.523,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(OCJO) + radical(C=CJO)"""),
)

species(
    label = 'HOCHO(59)',
    structure = SMILES('O=CO'),
    E0 = (-389.211,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1051.41,1051.94,1052.55,2787.25,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00861396,'amu*angstrom^2'), symmetry=1, barrier=(6.76824,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (46.0254,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4005.91,'J/mol'), sigma=(3.626,'angstroms'), dipoleMoment=(1.7,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.89836,-0.00355878,3.55205e-05,-4.385e-08,1.71078e-11,-46778.6,7.34954], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.61383,0.00644964,-2.29083e-06,3.6716e-10,-2.18737e-14,-45330.3,0.847884], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-389.211,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HOCHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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 = '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]OOC=O(7814)',
    structure = SMILES('C=[C]OOC=O'),
    E0 = (-44.846,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,500,795,815,1685,370,2782.5,750,1395,475,1775,1000,2950,3100,1380,975,1025,1650],'cm^-1')),
        HinderedRotor(inertia=(1.05535,'amu*angstrom^2'), symmetry=1, barrier=(40.2029,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.05831,'amu*angstrom^2'), symmetry=1, barrier=(40.2037,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.05693,'amu*angstrom^2'), symmetry=1, barrier=(40.2054,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0541,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.16544,0.0283914,1.28345e-05,-3.97989e-08,1.74864e-11,-5317.04,23.7699], Tmin=(100,'K'), Tmax=(992.903,'K')), NASAPolynomial(coeffs=[13.4556,0.0114699,-4.75139e-06,9.80773e-10,-7.61735e-14,-8966.97,-37.7081], Tmin=(992.903,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-44.846,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-O2d)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH) + radical(C=CJO)"""),
)

species(
    label = 'C#COO[CH]O(7815)',
    structure = SMILES('C#COO[CH]O'),
    E0 = (186.296,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,500,795,815,750,770,3400,2100,2175,525,3615,1277.5,1000,3025,407.5,1350,352.5],'cm^-1')),
        HinderedRotor(inertia=(1.26329,'amu*angstrom^2'), symmetry=1, barrier=(29.0454,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.26321,'amu*angstrom^2'), symmetry=1, barrier=(29.0438,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.26222,'amu*angstrom^2'), symmetry=1, barrier=(29.0209,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.26304,'amu*angstrom^2'), symmetry=1, barrier=(29.0399,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0541,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.0993,0.0669251,-9.84069e-05,7.15353e-08,-2.02744e-11,22507.9,21.2448], Tmin=(100,'K'), Tmax=(869.867,'K')), NASAPolynomial(coeffs=[12.6513,0.0138005,-6.79226e-06,1.31689e-09,-9.2236e-14,20498.3,-32.8758], Tmin=(869.867,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(186.296,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(191.233,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsCt) + group(Cs-OsOsHH) + group(Ct-CtOs) + group(Ct-CtH) + radical(OCJO)"""),
)

species(
    label = 'C=[C]OOC[O](7816)',
    structure = SMILES('C=[C]OOC[O]'),
    E0 = (232.961,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,500,795,815,2950,3100,1380,975,1025,1650,1685,370,2750,2850,1437.5,1250,1305,750,350,371.652,371.701],'cm^-1')),
        HinderedRotor(inertia=(0.00121972,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.342891,'amu*angstrom^2'), symmetry=1, barrier=(33.6154,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.342938,'amu*angstrom^2'), symmetry=1, barrier=(33.6152,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.90698,0.0433099,-3.35727e-05,1.26514e-08,-1.91881e-12,28096.1,24.5478], Tmin=(100,'K'), Tmax=(1534.3,'K')), NASAPolynomial(coeffs=[11.9492,0.0171292,-7.97709e-06,1.52988e-09,-1.06649e-13,25014.5,-28.1989], Tmin=(1534.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(232.961,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(OCOJ) + radical(C=CJO)"""),
)

species(
    label = '[CH]=COO[CH]O(7817)',
    structure = SMILES('[CH]=COO[CH]O'),
    E0 = (201.875,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,500,795,815,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,3615,1277.5,1000,3025,407.5,1350,352.5],'cm^-1')),
        HinderedRotor(inertia=(0.854399,'amu*angstrom^2'), symmetry=1, barrier=(19.6443,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.854351,'amu*angstrom^2'), symmetry=1, barrier=(19.6432,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.854325,'amu*angstrom^2'), symmetry=1, barrier=(19.6426,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.854364,'amu*angstrom^2'), symmetry=1, barrier=(19.6435,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.983753,0.064797,-8.19779e-05,5.04179e-08,-1.19582e-11,24390,24.4484], Tmin=(100,'K'), Tmax=(1041.89,'K')), NASAPolynomial(coeffs=[15.009,0.010952,-4.45796e-06,8.16091e-10,-5.63824e-14,21467.4,-43.7908], Tmin=(1041.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.875,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(OCJO) + radical(Cds_P)"""),
)

species(
    label = '[CH2][CH]OOC=O(4273)',
    structure = SMILES('[CH2][CH]OOC=O'),
    E0 = (-27.1044,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,500,795,815,2782.5,750,1395,475,1775,1000,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5],'cm^-1')),
        HinderedRotor(inertia=(0.282705,'amu*angstrom^2'), symmetry=1, barrier=(43.5599,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.282697,'amu*angstrom^2'), symmetry=1, barrier=(43.5602,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.282694,'amu*angstrom^2'), symmetry=1, barrier=(43.56,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.282695,'amu*angstrom^2'), symmetry=1, barrier=(43.5605,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.64134,0.0409102,-9.63253e-06,-1.99304e-08,1.08627e-11,-3165.37,24.1321], Tmin=(100,'K'), Tmax=(1017.92,'K')), NASAPolynomial(coeffs=[14.598,0.0142796,-6.17421e-06,1.24111e-09,-9.30302e-14,-7061.2,-44.7858], Tmin=(1017.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-27.1044,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CJCOOH) + radical(CCsJOOC)"""),
)

species(
    label = '[CH]=[C]OOCO(7818)',
    structure = SMILES('[CH]=[C]OOCO'),
    E0 = (252.659,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,500,795,815,1685,370,3615,1277.5,1000,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.866431,'amu*angstrom^2'), symmetry=1, barrier=(19.921,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.865431,'amu*angstrom^2'), symmetry=1, barrier=(19.898,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.86656,'amu*angstrom^2'), symmetry=1, barrier=(19.9239,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.866946,'amu*angstrom^2'), symmetry=1, barrier=(19.9328,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.17027,0.0510841,-3.15389e-05,-1.01673e-08,1.15932e-11,30500.1,27.1158], Tmin=(100,'K'), Tmax=(929.745,'K')), NASAPolynomial(coeffs=[19.1029,0.00253168,6.53757e-07,-1.67124e-10,8.38994e-15,25929.5,-64.7398], Tmin=(929.745,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(252.659,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=CJO)"""),
)

species(
    label = '[O][CH]O(171)',
    structure = SMILES('[O][CH]O'),
    E0 = (5.37818,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,1989.68],'cm^-1')),
        HinderedRotor(inertia=(0.0937094,'amu*angstrom^2'), symmetry=1, barrier=(2.15456,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (46.0254,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.40204,0.0209571,-4.96202e-05,5.95355e-08,-2.44634e-11,660.882,10.3084], Tmin=(100,'K'), Tmax=(868.739,'K')), NASAPolynomial(coeffs=[-0.343229,0.0179325,-9.40003e-06,1.81361e-09,-1.23835e-13,2076.48,32.2523], Tmin=(868.739,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.37818,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + radical(OCJO) + radical(OCOJ)"""),
)

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=COOC=O(4274)',
    structure = SMILES('C=COOC=O'),
    E0 = (-284.59,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.957,0.0266369,3.95979e-05,-7.82482e-08,3.34732e-11,-34138.1,21.3883], Tmin=(100,'K'), Tmax=(958.105,'K')), NASAPolynomial(coeffs=[17.4623,0.00756465,-2.02896e-06,4.57993e-10,-4.28204e-14,-39205,-63.6891], Tmin=(958.105,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-284.59,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-O2d)) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-OdOsH)"""),
)

species(
    label = 'C=C1OOC1O(7819)',
    structure = SMILES('C=C1OOC1O'),
    E0 = (-116.057,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.28228,0.0264772,1.68267e-05,-3.97762e-08,1.62262e-11,-13886.7,19.0649], Tmin=(100,'K'), Tmax=(1023.65,'K')), NASAPolynomial(coeffs=[11.8795,0.015872,-7.04613e-06,1.43965e-09,-1.08538e-13,-17260.8,-34.3439], Tmin=(1023.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-116.057,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

species(
    label = 'C=[C]O[O](110)',
    structure = SMILES('C=[C]O[O]'),
    E0 = (339.001,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,492.5,1135,1000,1685,370],'cm^-1')),
        HinderedRotor(inertia=(0.0942477,'amu*angstrom^2'), symmetry=1, barrier=(2.16694,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.10787,0.026676,-5.52143e-05,6.05409e-08,-2.36332e-11,40797.8,12.0288], Tmin=(100,'K'), Tmax=(872.797,'K')), NASAPolynomial(coeffs=[1.34334,0.0171001,-8.40162e-06,1.59781e-09,-1.08413e-13,41778.6,24.1556], Tmin=(872.797,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(339.001,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(ROOJ) + radical(C=CJO)"""),
)

species(
    label = 'HCOH(T)(285)',
    structure = SMILES('[CH]O'),
    E0 = (205.906,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,403.876,3308.82],'cm^-1')),
        HinderedRotor(inertia=(0.0103144,'amu*angstrom^2'), symmetry=1, barrier=(22.7121,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.75938,0.0029613,8.90411e-06,-1.35016e-08,5.39816e-12,24775.6,6.76286], Tmin=(100,'K'), Tmax=(940.429,'K')), NASAPolynomial(coeffs=[5.09112,0.00321239,-9.31686e-07,1.59615e-10,-1.15729e-14,24263.5,-0.971], Tmin=(940.429,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(205.906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(78.9875,'J/(mol*K)'), label="""HCOH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'H2CC(41)',
    structure = SMILES('[C]=C'),
    E0 = (401.202,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2480.69,'J/mol'), sigma=(4.48499,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=387.48 K, Pc=62.39 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.28155,0.00697643,-2.38528e-06,-1.21078e-09,9.82042e-13,48319.2,5.92036], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.27807,0.00475623,-1.63007e-06,2.54623e-10,-1.4886e-14,48014,0.639979], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(401.202,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""H2CC""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[O]O[CH]O(4538)',
    structure = SMILES('[O]O[CH]O'),
    E0 = (9.28844,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,492.5,1135,1000],'cm^-1')),
        HinderedRotor(inertia=(0.156407,'amu*angstrom^2'), symmetry=1, barrier=(3.59612,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156804,'amu*angstrom^2'), symmetry=1, barrier=(3.60523,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (62.0248,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.58857,0.0452524,-0.00011197,1.22556e-07,-4.65581e-11,1154.51,14.2974], Tmin=(100,'K'), Tmax=(891.504,'K')), NASAPolynomial(coeffs=[-0.0459,0.0212294,-1.12418e-05,2.13324e-09,-1.41938e-13,3048.61,34.6933], Tmin=(891.504,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(9.28844,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(170.447,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(ROOJ) + radical(OCJO)"""),
)

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 = (194.523,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (202.832,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (413.198,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (346.933,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (307.312,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (346.183,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (316.553,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (194.523,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (233.748,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (202.808,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (544.908,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (410.49,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=[C]OO[CH]O(1121)'],
    products = ['HOCHO(59)', '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 = ['H(3)', 'C=[C]OOC=O(7814)'],
    products = ['C=[C]OO[CH]O(1121)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Od_CO-NdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C#COO[CH]O(7815)'],
    products = ['C=[C]OO[CH]O(1121)'],
    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 = ['C=[C]OOC[O](7816)'],
    products = ['C=[C]OO[CH]O(1121)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4.3e+14,'s^-1','+|-',2), n=-0.27, Ea=(113.972,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K'), comment="""Estimated using template [R2H_S;O_rad_out;Cs_H_out] for rate rule [R2H_S;O_rad_out;Cs_H_out_OOH/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH]=COO[CH]O(7817)'],
    products = ['C=[C]OO[CH]O(1121)'],
    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 = ['C=[C]OO[CH]O(1121)'],
    products = ['[CH2][CH]OOC=O(4273)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(4.81182e+08,'s^-1'), n=1.25566, Ea=(151.659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cd;XH_out] for rate rule [R5HJ_3;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH]=[C]OOCO(7818)'],
    products = ['C=[C]OO[CH]O(1121)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.1728e+06,'s^-1'), n=1.70245, Ea=(63.8935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_singleH;Cs_H_out_1H] + [R5Hall;Cd_rad_out_singleH;Cs_H_out] for rate rule [R5HJ_1;Cd_rad_out_singleH;Cs_H_out_H/NonDeO]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[O][CH]O(171)', 'C=[C][O](173)'],
    products = ['C=[C]OO[CH]O(1121)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(28.9601,'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 29.0 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=[C]OO[CH]O(1121)'],
    products = ['C=COOC=O(4274)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.85329e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad] for rate rule [R5radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=[C]OO[CH]O(1121)'],
    products = ['C=C1OOC1O(7819)'],
    transitionState = 'TS10',
    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;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_H/NonDeO;Ypri_rad_out]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=[C]O[O](110)', 'HCOH(T)(285)'],
    products = ['C=[C]OO[CH]O(1121)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction12',
    reactants = ['H2CC(41)', '[O]O[CH]O(4538)'],
    products = ['C=[C]OO[CH]O(1121)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

network(
    label = '700',
    isomers = [
        'C=[C]OO[CH]O(1121)',
    ],
    reactants = [
        ('HOCHO(59)', 'CH2CO(28)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '700',
    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,
)

