species(
    label = '[CH]=C(O)C(=[CH])C=C(27442)',
    structure = SMILES('[CH]=C(O)C(=[CH])C=C'),
    E0 = (445.093,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,2950,3100,1380,975,1025,1650,3115,3125,620,680,785,800,1600,1700,3615,1277.5,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(1.09752,'amu*angstrom^2'), symmetry=1, barrier=(25.2342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.09993,'amu*angstrom^2'), symmetry=1, barrier=(25.2895,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.09985,'amu*angstrom^2'), symmetry=1, barrier=(25.2877,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0258653,0.0715488,-7.149e-05,3.48856e-08,-6.43711e-12,53689,25.3546], Tmin=(100,'K'), Tmax=(1489.28,'K')), NASAPolynomial(coeffs=[19.6594,0.0107737,-2.17753e-06,2.32392e-10,-1.13429e-14,48732.8,-74.1918], Tmin=(1489.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(445.093,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_P)"""),
)

species(
    label = 'HCCOH(50)',
    structure = SMILES('C#CO'),
    E0 = (80.0402,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3615,1277.5,1000,287.694,287.7,1588.42],'cm^-1')),
        HinderedRotor(inertia=(0.002037,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    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=[2.05541,0.0252003,-3.80822e-05,3.09891e-08,-9.898e-12,9768.72,12.2272], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[6.3751,0.00549429,-1.88137e-06,2.93804e-10,-1.71772e-14,8932.78,-8.24498], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(80.0402,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CH2CHCCH(26391)',
    structure = SMILES('C#CC=C'),
    E0 = (274.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,750,770,3400,2100,3010,987.5,1337.5,450,1655,2175,525],'cm^-1')),
        HinderedRotor(inertia=(1.46338,'amu*angstrom^2'), symmetry=1, barrier=(33.6459,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2968.28,'J/mol'), sigma=(5.18,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.87083,0.0182042,1.06711e-05,-2.72492e-08,1.19478e-11,33023.8,11.2934], Tmin=(100,'K'), Tmax=(955.249,'K')), NASAPolynomial(coeffs=[8.52653,0.0108962,-3.56564e-06,6.31243e-10,-4.51891e-14,31196.2,-19.6435], Tmin=(955.249,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(274.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""CH2CHCCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=C(O)C1=CC1[CH2](30101)',
    structure = SMILES('[CH]=C(O)C1=CC1[CH2]'),
    E0 = (529.574,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.313334,0.0831635,-9.8306e-05,5.59543e-08,-1.19044e-11,63858.4,23.9801], Tmin=(100,'K'), Tmax=(1302.08,'K')), NASAPolynomial(coeffs=[20.8225,0.00813767,-2.45029e-07,-2.08117e-10,2.21991e-14,59210.2,-80.2803], Tmin=(1302.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(529.574,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + ring(Cyclopropene) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C1C(O)=CC1[CH2](30102)',
    structure = SMILES('[CH]=C1C(O)=CC1[CH2]'),
    E0 = (424.44,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.498718,0.0746136,-7.56706e-05,3.68152e-08,-6.58988e-12,51231.3,24.9973], Tmin=(100,'K'), Tmax=(1630.82,'K')), NASAPolynomial(coeffs=[20.2126,0.0078047,5.04028e-07,-3.43928e-10,2.92687e-14,46604.9,-78.5252], Tmin=(1630.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(424.44,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = 'C2H3(30)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=C(O)C#C(8481)',
    structure = SMILES('[CH]=C(O)C#C'),
    E0 = (303.91,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,750,770,3400,2100,3120,650,792.5,1650,3615,1277.5,1000,2175,525],'cm^-1')),
        HinderedRotor(inertia=(1.40222,'amu*angstrom^2'), symmetry=1, barrier=(32.2397,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (67.066,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.14659,0.0493817,-5.57262e-05,2.86715e-08,-5.39317e-12,36666.2,16.7812], Tmin=(100,'K'), Tmax=(1527.1,'K')), NASAPolynomial(coeffs=[16.2155,0.000467341,1.5962e-06,-4.02533e-10,2.94582e-14,33165,-58.6922], Tmin=(1527.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(303.91,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(Cds_P)"""),
)

species(
    label = '[CH]=[C]O(172)',
    structure = SMILES('[CH]=[C]O'),
    E0 = (348.31,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3120,650,792.5,1650,1058.91,1059.8],'cm^-1')),
        HinderedRotor(inertia=(0.315045,'amu*angstrom^2'), symmetry=1, barrier=(7.24351,'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=[3.22339,0.0198737,-3.18466e-05,3.10436e-08,-1.17427e-11,41917.3,13.7606], Tmin=(100,'K'), Tmax=(829.31,'K')), NASAPolynomial(coeffs=[3.78101,0.0111997,-5.33323e-06,1.02849e-09,-7.13893e-14,42030.6,12.4155], Tmin=(829.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(Cds_P) + radical(C=CJO)"""),
)

species(
    label = '[CH]=[C]C=C(4699)',
    structure = SMILES('[CH]=C=C[CH2]'),
    E0 = (451.584,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,3000,3100,440,815,1455,1000,180,1024.85,1025.53,1026.61],'cm^-1')),
        HinderedRotor(inertia=(0.00938781,'amu*angstrom^2'), symmetry=1, barrier=(7.01846,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (52.0746,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.76805,0.020302,8.75519e-06,-2.87666e-08,1.37354e-11,54363.7,13.5565], Tmin=(100,'K'), Tmax=(915.031,'K')), NASAPolynomial(coeffs=[9.46747,0.00887314,-1.78262e-06,2.38534e-10,-1.6263e-14,52390.1,-22.2544], Tmin=(915.031,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(451.584,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(C=C=CJ) + radical(Allyl_P)"""),
)

species(
    label = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, 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=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH]=C(C#C)C=C(27493)',
    structure = SMILES('[CH]=C(C#C)C=C'),
    E0 = (570.504,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2175,525,750,770,3400,2100,350,440,435,1725],'cm^-1')),
        HinderedRotor(inertia=(1.4333,'amu*angstrom^2'), symmetry=1, barrier=(32.9545,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.42794,'amu*angstrom^2'), symmetry=1, barrier=(32.8313,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (77.1039,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.44695,0.045192,-1.51416e-05,-2.05694e-08,1.32788e-11,68717.7,19.1078], Tmin=(100,'K'), Tmax=(951.09,'K')), NASAPolynomial(coeffs=[15.9808,0.0108076,-3.08614e-06,5.41859e-10,-4.07907e-14,64743.6,-56.6388], Tmin=(951.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(570.504,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)Ct) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C(O)C(=C)[C]=C(30103)',
    structure = SMILES('[CH]=C(O)C([CH2])=C=C'),
    E0 = (381.612,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.43535,0.0823674,-9.1491e-05,4.82907e-08,-9.54594e-12,46070,25.3027], Tmin=(100,'K'), Tmax=(1388.66,'K')), NASAPolynomial(coeffs=[22.4662,0.00730445,-5.84812e-07,-6.81153e-11,9.2317e-15,40586.5,-89.5457], Tmin=(1388.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(381.612,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Cds_P) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=C(C=C)C(=C)[O](26503)',
    structure = SMILES('[CH]=C(C=C)C(=C)[O]'),
    E0 = (335.802,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,231.501,231.512],'cm^-1')),
        HinderedRotor(inertia=(0.56203,'amu*angstrom^2'), symmetry=1, barrier=(21.355,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.561543,'amu*angstrom^2'), symmetry=1, barrier=(21.3544,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1112,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3817.44,'J/mol'), sigma=(6.18817,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=596.28 K, Pc=36.55 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.04526,0.0573709,-3.96658e-05,6.11008e-09,3.21114e-12,40500.8,22.7844], Tmin=(100,'K'), Tmax=(970.538,'K')), NASAPolynomial(coeffs=[14.3441,0.0192701,-6.60455e-06,1.13937e-09,-7.79034e-14,37132.4,-45.0314], Tmin=(970.538,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(335.802,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=C([C]=C)C(=C)O(27443)',
    structure = SMILES('[CH]C(=C=C)C(=C)O'),
    E0 = (353.701,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,540,610,2055,3615,1277.5,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.99412,'amu*angstrom^2'), symmetry=1, barrier=(45.8487,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.99572,'amu*angstrom^2'), symmetry=1, barrier=(45.8856,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.9951,'amu*angstrom^2'), symmetry=1, barrier=(45.8713,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.312947,0.0806344,-8.05225e-05,4.00676e-08,-7.65492e-12,42707.8,25.2924], Tmin=(100,'K'), Tmax=(1391.05,'K')), NASAPolynomial(coeffs=[20.3323,0.0155993,-4.28051e-06,5.98563e-10,-3.4991e-14,37512.6,-79.1517], Tmin=(1391.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(353.701,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=CC(=C)C(=[CH])O(30104)',
    structure = SMILES('[CH]=CC(=C)C(=[CH])O'),
    E0 = (445.093,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,2950,3100,1380,975,1025,1650,3115,3125,620,680,785,800,1600,1700,3615,1277.5,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(1.09752,'amu*angstrom^2'), symmetry=1, barrier=(25.2342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.09993,'amu*angstrom^2'), symmetry=1, barrier=(25.2895,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.09985,'amu*angstrom^2'), symmetry=1, barrier=(25.2877,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0258653,0.0715488,-7.149e-05,3.48856e-08,-6.43711e-12,53689,25.3546], Tmin=(100,'K'), Tmax=(1489.28,'K')), NASAPolynomial(coeffs=[19.6594,0.0107737,-2.17753e-06,2.32392e-10,-1.13429e-14,48732.8,-74.1918], Tmin=(1489.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(445.093,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C([O])C(=C)C=C(27445)',
    structure = SMILES('[CH]=C([O])C(=C)C=C'),
    E0 = (335.802,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,231.501,231.512],'cm^-1')),
        HinderedRotor(inertia=(0.56203,'amu*angstrom^2'), symmetry=1, barrier=(21.355,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.561543,'amu*angstrom^2'), symmetry=1, barrier=(21.3544,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.04526,0.0573709,-3.96658e-05,6.11008e-09,3.21114e-12,40500.8,22.7844], Tmin=(100,'K'), Tmax=(970.538,'K')), NASAPolynomial(coeffs=[14.3441,0.0192701,-6.60455e-06,1.13937e-09,-7.79034e-14,37132.4,-45.0314], Tmin=(970.538,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(335.802,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(C=C(C)OJ)"""),
)

species(
    label = '[CH]=CC(=[CH])C(=C)O(27446)',
    structure = SMILES('[CH]=CC(=[CH])C(=C)O'),
    E0 = (445.093,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([325,375,415,465,420,450,1700,1750,2950,3100,1380,975,1025,1650,3115,3125,620,680,785,800,1600,1700,3615,1277.5,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(1.09752,'amu*angstrom^2'), symmetry=1, barrier=(25.2342,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.09993,'amu*angstrom^2'), symmetry=1, barrier=(25.2895,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.09985,'amu*angstrom^2'), symmetry=1, barrier=(25.2877,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0258653,0.0715488,-7.149e-05,3.48856e-08,-6.43711e-12,53689,25.3546], Tmin=(100,'K'), Tmax=(1489.28,'K')), NASAPolynomial(coeffs=[19.6594,0.0107737,-2.17753e-06,2.32392e-10,-1.13429e-14,48732.8,-74.1918], Tmin=(1489.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(445.093,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C(O)C1[CH]CC=1(30105)',
    structure = SMILES('[CH]=C(O)C1[CH]CC=1'),
    E0 = (392.421,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.997252,0.0463518,1.78273e-05,-7.16347e-08,3.51875e-11,47323.6,19.355], Tmin=(100,'K'), Tmax=(927.027,'K')), NASAPolynomial(coeffs=[22.0129,0.00636999,4.87455e-07,-1.70933e-10,5.8369e-15,41248.8,-92.1908], Tmin=(927.027,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(392.421,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + ring(Cyclobutene) + radical(Cds_P) + radical(cyclobutene-allyl)"""),
)

species(
    label = '[CH]=C1[CH]CC=C1O(30106)',
    structure = SMILES('[CH]C1=CCC=C1O'),
    E0 = (241.431,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10895,0.0448339,2.61773e-05,-7.41806e-08,3.3969e-11,29158.7,20.4765], Tmin=(100,'K'), Tmax=(941.438,'K')), NASAPolynomial(coeffs=[18.7453,0.0170277,-4.60749e-06,7.9229e-10,-6.03094e-14,23749.5,-74.6364], Tmin=(941.438,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(241.431,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopentadiene) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=CC1=CC=C1O(30107)',
    structure = SMILES('C=CC1=CC=C1O'),
    E0 = (280.504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (94.1112,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.25915,0.0458984,2.80428e-06,-4.42562e-08,2.24876e-11,33848.6,18.8814], Tmin=(100,'K'), Tmax=(944.332,'K')), NASAPolynomial(coeffs=[17.2,0.0142359,-3.86284e-06,6.62923e-10,-4.99032e-14,29239,-65.5771], Tmin=(944.332,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(280.504,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(cyclobutadiene_13)"""),
)

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 = (445.093,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (531.452,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (498.648,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (609.748,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (649.256,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (554.309,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (598.876,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (667.418,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (637.222,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (489.402,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (848.526,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (489.402,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (498.524,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (799.894,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (583.148,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (483.167,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (453.377,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    products = ['HCCOH(50)', 'CH2CHCCH(26391)'],
    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 = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    products = ['[CH]=C(O)C1=CC1[CH2](30101)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2.54e+10,'s^-1'), n=0.69, Ea=(86.3586,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 14 used for R4_D_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH
Exact match found for rate rule [R4_D_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    products = ['[CH]=C1C(O)=CC1[CH2](30102)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(5.41e+10,'s^-1'), n=0.21, Ea=(53.5552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 41 used for R5_DS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH
Exact match found for rate rule [R5_DS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C2H3(30)', '[CH]=C(O)C#C(8481)'],
    products = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.0420833,'m^3/(mol*s)'), n=2.41, Ea=(19.4765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct-De_Ct-H;CdsJ-H]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH]=[C]O(172)', 'CH2CHCCH(26391)'],
    products = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.0345031,'m^3/(mol*s)'), n=2.33733, Ea=(26.7584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct-Cd_Ct-H;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['HCCOH(50)', '[CH]=[C]C=C(4699)'],
    products = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.523563,'m^3/(mol*s)'), n=2.10494, Ea=(22.6844,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_Ct;CJ] for rate rule [Ct-O_Ct;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['OH(5)', '[CH]=C(C#C)C=C(27493)'],
    products = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(498.593,'m^3/(mol*s)'), n=1.168, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ct_Ct;OJ_pri] for rate rule [Ct-De_Ct-H;OJ_pri]
Euclidian distance = 1.0
family: R_Addition_MultipleBond
Ea raised from -0.6 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    products = ['[CH]=C(O)C(=C)[C]=C(30103)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(191.5,'s^-1'), n=3.05, Ea=(222.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleH;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    products = ['[CH]=C(C=C)C(=C)[O](26503)'],
    transitionState = 'TS9',
    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 = 'reaction10',
    reactants = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    products = ['[CH]=C([C]=C)C(=C)O(27443)'],
    transitionState = 'TS10',
    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;Cd_H_out_doubleC]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=CC(=C)C(=[CH])O(30104)'],
    products = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.27529e+12,'s^-1'), n=1.09983, Ea=(403.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSD;Cd_rad_out_single;Cd_H_out_singleH] for rate rule [R4H_DSD;Cd_rad_out_singleH;Cd_H_out_singleH]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    products = ['[CH]=C([O])C(=C)C=C(27445)'],
    transitionState = 'TS12',
    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;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=CC(=[CH])C(=C)O(27446)'],
    products = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(384707,'s^-1'), n=1.8337, Ea=(53.4313,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H;Cd_rad_out_singleH;XH_out] + [R5H_RSSR;Y_rad_out;Cd_H_out_singleH] for rate rule [R5H_DSSD;Cd_rad_out_singleH;Cd_H_out_singleH]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH]=[C]O(172)', '[CH]=[C]C=C(4699)'],
    products = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(7.46075e+06,'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
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    products = ['[CH]=C(O)C1[CH]CC=1(30105)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.953e+11,'s^-1'), n=0.387, Ea=(138.055,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_D_D;doublebond_intra_pri;radadd_intra_cdsingleH] for rate rule [R4_D_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    products = ['[CH]=C1[CH]CC=C1O(30106)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.29e+09,'s^-1'), n=0.62, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 9 used for R5_DS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH
Exact match found for rate rule [R5_DS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=C(O)C(=[CH])C=C(27442)'],
    products = ['C=CC1=CC=C1O(30107)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad_out;Ypri_rad_out] for rate rule [R4_DSD;CdsingleH_rad_out;CdsinglepriH_rad_out]
Euclidian distance = 3.0
family: Birad_recombination"""),
)

network(
    label = '4699',
    isomers = [
        '[CH]=C(O)C(=[CH])C=C(27442)',
    ],
    reactants = [
        ('HCCOH(50)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4699',
    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,
)

