species(
    label = '[CH]=C(C=C)C[C]=CC(26587)',
    structure = SMILES('[CH]=C(C=C)C[C]=CC'),
    E0 = (587.869,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.651136,'amu*angstrom^2'), symmetry=1, barrier=(14.9709,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.65131,'amu*angstrom^2'), symmetry=1, barrier=(14.9749,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.651177,'amu*angstrom^2'), symmetry=1, barrier=(14.9718,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.651757,'amu*angstrom^2'), symmetry=1, barrier=(14.9852,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0860644,0.0814773,-6.82616e-05,2.98871e-08,-5.27052e-12,70858.3,31.6078], Tmin=(100,'K'), Tmax=(1354.66,'K')), NASAPolynomial(coeffs=[17.188,0.0304707,-1.17821e-05,2.09168e-09,-1.40887e-13,66178.3,-56.9728], Tmin=(1354.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(587.869,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = 'CH3CHCCH2(18175)',
    structure = SMILES('C=C=CC'),
    E0 = (145.615,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.759584,'amu*angstrom^2'), symmetry=1, barrier=(17.4643,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2996.71,'J/mol'), sigma=(5.18551,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=468.08 K, Pc=48.77 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.74635,0.0218189,8.22353e-06,-2.14768e-08,8.55624e-12,17563.6,12.7381], Tmin=(100,'K'), Tmax=(1025.6,'K')), NASAPolynomial(coeffs=[6.82078,0.0192338,-7.45622e-06,1.36536e-09,-9.53195e-14,16028,-10.4333], Tmin=(1025.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(145.615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), label="""CH3CHCCH2""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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 = '[CH2]C1C=C1C[C]=CC(27972)',
    structure = SMILES('[CH2]C1C=C1C[C]=CC'),
    E0 = (691.551,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.404763,0.079493,-7.11059e-05,3.64825e-08,-7.88154e-12,83303.5,29.0324], Tmin=(100,'K'), Tmax=(1091.44,'K')), NASAPolynomial(coeffs=[11.3013,0.0395575,-1.62204e-05,2.95707e-09,-2.02237e-13,80924.9,-24.4906], Tmin=(1091.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(691.551,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropene) + radical(Isobutyl) + radical(Cds_S)"""),
)

species(
    label = '[CH]=C1CC(=CC)C1[CH2](27973)',
    structure = SMILES('[CH]=C1CC(=CC)C1[CH2]'),
    E0 = (578.719,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.675307,0.0598105,-6.09802e-06,-3.33792e-08,1.68688e-11,69735.4,28.5336], Tmin=(100,'K'), Tmax=(985.123,'K')), NASAPolynomial(coeffs=[14.787,0.0331075,-1.20261e-05,2.15999e-09,-1.51096e-13,65470.4,-46.8712], Tmin=(985.123,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(578.719,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutane) + radical(Cds_P) + radical(Isobutyl)"""),
)

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 = '[CH]=C(C=C)C=C=CC(27974)',
    structure = SMILES('[CH]=C(C=C)C=C=CC'),
    E0 = (516.443,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3100,1380,975,1025,1650,350,440,435,1725,180],'cm^-1')),
        HinderedRotor(inertia=(1.00532,'amu*angstrom^2'), symmetry=1, barrier=(23.1143,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00441,'amu*angstrom^2'), symmetry=1, barrier=(23.0934,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.00543,'amu*angstrom^2'), symmetry=1, barrier=(23.1168,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (105.157,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.332738,0.0708629,-4.85259e-05,1.46925e-08,-1.09095e-12,62253.9,27.2715], Tmin=(100,'K'), Tmax=(1175.81,'K')), NASAPolynomial(coeffs=[15.2185,0.031356,-1.23289e-05,2.22196e-09,-1.51597e-13,57983.8,-50.227], Tmin=(1175.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(516.443,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C(C=C)CC#CC(27975)',
    structure = SMILES('[CH]=C(C=C)CC#CC'),
    E0 = (513.252,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2100,2250,500,550,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.78882,'amu*angstrom^2'), symmetry=1, barrier=(18.1365,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.789922,'amu*angstrom^2'), symmetry=1, barrier=(18.1619,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.789202,'amu*angstrom^2'), symmetry=1, barrier=(18.1453,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(4.0461,'amu*angstrom^2'), symmetry=1, barrier=(93.0278,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (105.157,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.318466,0.0712838,-4.28858e-05,9.48959e-10,6.26117e-12,61871.2,28.4575], Tmin=(100,'K'), Tmax=(961.647,'K')), NASAPolynomial(coeffs=[16.0705,0.0278085,-9.45914e-06,1.61482e-09,-1.09397e-13,57822.3,-52.2207], Tmin=(961.647,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(513.252,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + group(Cs-CtHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(Cds_P)"""),
)

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 = 'C=[C][CH]C(18176)',
    structure = SMILES('[CH2][C]=CC'),
    E0 = (361.056,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.352622,'amu*angstrom^2'), symmetry=1, barrier=(8.10748,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.828631,'amu*angstrom^2'), symmetry=1, barrier=(19.0519,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.42015,0.030446,-1.69076e-05,4.64684e-09,-5.12013e-13,43485.7,14.8304], Tmin=(100,'K'), Tmax=(2065.83,'K')), NASAPolynomial(coeffs=[10.7464,0.014324,-5.20136e-06,8.69079e-10,-5.48385e-14,40045.6,-31.3799], Tmin=(2065.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(361.056,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_S) + radical(Allyl_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 = 'C#CC[C]=CC(24800)',
    structure = SMILES('C#CC[C]=CC'),
    E0 = (459.946,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,2175,525,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,210.822],'cm^-1')),
        HinderedRotor(inertia=(0.352258,'amu*angstrom^2'), symmetry=1, barrier=(11.1109,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.352606,'amu*angstrom^2'), symmetry=1, barrier=(11.1114,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.714685,'amu*angstrom^2'), symmetry=1, barrier=(22.5366,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (79.1198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.83682,0.0483386,-3.5589e-05,1.46639e-08,-2.61971e-12,55395.8,20.033], Tmin=(100,'K'), Tmax=(1259.83,'K')), NASAPolynomial(coeffs=[8.04863,0.0286159,-1.21065e-05,2.23758e-09,-1.53839e-13,53830.6,-11.3703], Tmin=(1259.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(459.946,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cds_S)"""),
)

species(
    label = 'CH3(17)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=C(C=C)CC#C(27976)',
    structure = SMILES('[CH]=C(C=C)CC#C'),
    E0 = (555.433,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2175,525,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,750,770,3400,2100,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(1.05783,'amu*angstrom^2'), symmetry=1, barrier=(24.3217,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.05647,'amu*angstrom^2'), symmetry=1, barrier=(24.2904,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.05662,'amu*angstrom^2'), symmetry=1, barrier=(24.2938,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (91.1305,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.715257,0.0633503,-4.43689e-05,6.48492e-09,3.8119e-12,66929.4,23.6127], Tmin=(100,'K'), Tmax=(973.928,'K')), NASAPolynomial(coeffs=[16.138,0.0194395,-6.66673e-06,1.16291e-09,-8.04923e-14,63003.7,-55.1166], Tmin=(973.928,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(555.433,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C([CH]C=CC)C=C(27607)',
    structure = SMILES('[CH]C(C=C)=CC=CC'),
    E0 = (442.761,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.13907,0.077334,-3.266e-05,-1.50056e-08,1.20255e-11,53413.1,29.0019], Tmin=(100,'K'), Tmax=(987.472,'K')), NASAPolynomial(coeffs=[18.0164,0.0339045,-1.24328e-05,2.22109e-09,-1.54422e-13,48359.3,-65.7928], Tmin=(987.472,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(442.761,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=C(C=C)CC=[C]C(27604)',
    structure = SMILES('[CH]=C(C=C)CC=[C]C'),
    E0 = (587.869,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.651136,'amu*angstrom^2'), symmetry=1, barrier=(14.9709,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.65131,'amu*angstrom^2'), symmetry=1, barrier=(14.9749,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.651177,'amu*angstrom^2'), symmetry=1, barrier=(14.9718,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.651757,'amu*angstrom^2'), symmetry=1, barrier=(14.9852,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0860644,0.0814773,-6.82616e-05,2.98871e-08,-5.27052e-12,70858.3,31.6078], Tmin=(100,'K'), Tmax=(1354.66,'K')), NASAPolynomial(coeffs=[17.188,0.0304707,-1.17821e-05,2.09168e-09,-1.40887e-13,66178.3,-56.9728], Tmin=(1354.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(587.869,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_P)"""),
)

species(
    label = '[CH2][C](C=C)C=C=CC(27269)',
    structure = SMILES('[CH2]C(C=C)=C[C]=CC'),
    E0 = (389.128,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0777078,0.0748848,-3.83494e-05,-8.11842e-09,1.02399e-11,46952.8,28.2694], Tmin=(100,'K'), Tmax=(952.813,'K')), NASAPolynomial(coeffs=[17.1906,0.029961,-1.00027e-05,1.69781e-09,-1.15228e-13,42469.9,-59.875], Tmin=(952.813,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(389.128,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C) + radical(C=CC=CCJ)"""),
)

species(
    label = 'C=[C]C(=C)C[C]=CC(27977)',
    structure = SMILES('C=[C]C(=C)C[C]=CC'),
    E0 = (539.768,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.13769,0.0818961,-7.20395e-05,3.48371e-08,-6.933e-12,65060.7,29.9934], Tmin=(100,'K'), Tmax=(1194.09,'K')), NASAPolynomial(coeffs=[13.8816,0.0358563,-1.42048e-05,2.54764e-09,-1.72718e-13,61778.4,-38.7508], Tmin=(1194.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(539.768,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=C(C=C)C[CH]C=C(26567)',
    structure = SMILES('[CH]=C(C=C)CC=C[CH2]'),
    E0 = (501.526,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,215.117,215.132],'cm^-1')),
        HinderedRotor(inertia=(0.601911,'amu*angstrom^2'), symmetry=1, barrier=(19.7715,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.601895,'amu*angstrom^2'), symmetry=1, barrier=(19.772,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.601793,'amu*angstrom^2'), symmetry=1, barrier=(19.7717,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.602169,'amu*angstrom^2'), symmetry=1, barrier=(19.7718,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3604.07,'J/mol'), sigma=(6.17057,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=562.95 K, Pc=34.81 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0152626,0.0736648,-3.28953e-05,-1.45596e-08,1.20924e-11,60475.6,31.0457], Tmin=(100,'K'), Tmax=(986.764,'K')), NASAPolynomial(coeffs=[19.0509,0.0275334,-9.94313e-06,1.80425e-09,-1.27941e-13,55208,-68.1918], Tmin=(986.764,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(501.526,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Allyl_P)"""),
)

species(
    label = '[CH]=C([C]=C)CC=CC(27609)',
    structure = SMILES('[CH]C(=C=C)CC=CC'),
    E0 = (524.932,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.216171,0.0777674,-5.21836e-05,1.80521e-08,-2.59346e-12,63275,30.9403], Tmin=(100,'K'), Tmax=(1574.8,'K')), NASAPolynomial(coeffs=[14.9443,0.0403575,-1.65504e-05,2.96725e-09,-1.98721e-13,58636.3,-46.8028], Tmin=(1574.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(524.932,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=CC(=C)C[C]=CC(27978)',
    structure = SMILES('[CH]=CC(=C)C[C]=CC'),
    E0 = (587.869,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.651136,'amu*angstrom^2'), symmetry=1, barrier=(14.9709,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.65131,'amu*angstrom^2'), symmetry=1, barrier=(14.9749,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.651177,'amu*angstrom^2'), symmetry=1, barrier=(14.9718,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.651757,'amu*angstrom^2'), symmetry=1, barrier=(14.9852,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0860644,0.0814773,-6.82616e-05,2.98871e-08,-5.27052e-12,70858.3,31.6078], Tmin=(100,'K'), Tmax=(1354.66,'K')), NASAPolynomial(coeffs=[17.188,0.0304707,-1.17821e-05,2.09168e-09,-1.40887e-13,66178.3,-56.9728], Tmin=(1354.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(587.869,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = 'C=CC(=C)C[C]=[C]C(27979)',
    structure = SMILES('C=CC(=C)C[C]=[C]C'),
    E0 = (578.615,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.196238,0.0797839,-6.70603e-05,3.0161e-08,-5.56509e-12,69731.3,30.6603], Tmin=(100,'K'), Tmax=(1280.07,'K')), NASAPolynomial(coeffs=[14.6677,0.0345631,-1.40702e-05,2.56359e-09,-1.75271e-13,66026.4,-42.7294], Tmin=(1280.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(578.615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = '[CH]=CC(=[CH])CC=CC(27610)',
    structure = SMILES('[CH]=CC(=[CH])CC=CC'),
    E0 = (597.123,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3115,3125,620,680,785,800,1600,1700,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725,180],'cm^-1')),
        HinderedRotor(inertia=(0.719701,'amu*angstrom^2'), symmetry=1, barrier=(16.5473,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.71973,'amu*angstrom^2'), symmetry=1, barrier=(16.548,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.719604,'amu*angstrom^2'), symmetry=1, barrier=(16.5451,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.719176,'amu*angstrom^2'), symmetry=1, barrier=(16.5353,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.134817,0.0805511,-6.09707e-05,1.96114e-08,-1.15613e-12,71975.1,31.709], Tmin=(100,'K'), Tmax=(1075.59,'K')), NASAPolynomial(coeffs=[17.6577,0.0296603,-1.13053e-05,2.03395e-09,-1.40018e-13,67263.9,-59.5344], Tmin=(1075.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(597.123,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C=[C]CC(=C)C=C(27606)',
    structure = SMILES('[CH2]C=[C]CC(=C)C=C'),
    E0 = (492.272,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0394472,0.0749287,-4.16313e-05,-1.97009e-09,6.78504e-12,59359.9,31.0299], Tmin=(100,'K'), Tmax=(1012.89,'K')), NASAPolynomial(coeffs=[17.7649,0.0296271,-1.11189e-05,2.02029e-09,-1.41526e-13,54502.2,-60.9661], Tmin=(1012.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(492.272,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = 'CC=[C]CC1[CH]CC=1(27980)',
    structure = SMILES('CC=[C]CC1[CH]CC=1'),
    E0 = (554.398,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.966938,0.0516343,1.31103e-05,-4.88071e-08,2.07461e-11,66801,27.0835], Tmin=(100,'K'), Tmax=(1016.6,'K')), NASAPolynomial(coeffs=[14.0086,0.0351421,-1.39361e-05,2.6238e-09,-1.87649e-13,62350,-44.8999], Tmin=(1016.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(554.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(cyclobutene-allyl) + radical(Cds_S)"""),
)

species(
    label = '[CH]=C1[CH]CC(=CC)C1(27981)',
    structure = SMILES('[CH]C1=CCC(=CC)C1'),
    E0 = (410.974,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.08528,0.0482722,3.06403e-05,-6.3622e-08,2.47034e-11,49547.5,28.1394], Tmin=(100,'K'), Tmax=(1027.01,'K')), NASAPolynomial(coeffs=[11.7778,0.0440546,-1.78651e-05,3.34989e-09,-2.37376e-13,45377.4,-33.3403], Tmin=(1027.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(410.974,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(4-Methylenecyclopentene) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=CC(=C)C=C=CC(27275)',
    structure = SMILES('C=CC(=C)C=C=CC'),
    E0 = (269.347,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.473627,0.0666108,-2.96241e-05,-5.13706e-09,5.66211e-12,32531.2,26.3588], Tmin=(100,'K'), Tmax=(1074.63,'K')), NASAPolynomial(coeffs=[14.2838,0.0353047,-1.39804e-05,2.5622e-09,-1.77929e-13,28402.5,-46.661], Tmin=(1074.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(269.347,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=C(C=C)C[C]=C(27982)',
    structure = SMILES('[CH]=C(C=C)C[C]=C'),
    E0 = (623.895,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.775534,'amu*angstrom^2'), symmetry=1, barrier=(17.8311,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.774405,'amu*angstrom^2'), symmetry=1, barrier=(17.8051,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.774388,'amu*angstrom^2'), symmetry=1, barrier=(17.8047,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.627552,0.0651991,-4.57238e-05,9.70892e-09,1.83306e-12,75166.4,27.2354], Tmin=(100,'K'), Tmax=(1020.59,'K')), NASAPolynomial(coeffs=[15.6221,0.0231853,-8.59921e-06,1.54391e-09,-1.07109e-13,71233.2,-49.6851], Tmin=(1020.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(623.895,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C(C=C)C(=C)[CH]C(26579)',
    structure = SMILES('[CH]=C(C=C)C([CH2])=CC'),
    E0 = (489.773,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.205855,0.0719539,-3.72056e-05,-2.53472e-09,5.99275e-12,59052.6,27.7424], Tmin=(100,'K'), Tmax=(1035.62,'K')), NASAPolynomial(coeffs=[16.0731,0.032823,-1.26176e-05,2.29419e-09,-1.59574e-13,54578,-55.0994], Tmin=(1035.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(489.773,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Allyl_P)"""),
)

species(
    label = 'C=CC1=CC(=CC)C1(27983)',
    structure = SMILES('C=CC1=CC(=CC)C1'),
    E0 = (233.906,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.515583,0.0538086,3.35545e-05,-9.06582e-08,4.10441e-11,28278.6,24.2553], Tmin=(100,'K'), Tmax=(945.902,'K')), NASAPolynomial(coeffs=[21.6779,0.0214945,-5.87183e-06,1.03264e-09,-7.91736e-14,21717.3,-90.1843], Tmin=(945.902,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(233.906,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclobutene)"""),
)

species(
    label = '[C]=CC(24199)',
    structure = SMILES('[C]=CC'),
    E0 = (564.071,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.40488,'amu*angstrom^2'), symmetry=1, barrier=(9.30899,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (40.0639,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.28451,0.0144722,-2.9151e-06,-2.04635e-09,7.91551e-13,67868.8,10.0416], Tmin=(100,'K'), Tmax=(1455.86,'K')), NASAPolynomial(coeffs=[5.67821,0.0121697,-4.94658e-06,9.00486e-10,-6.07653e-14,66718.9,-3.96135], Tmin=(1455.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(564.071,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet)"""),
)

species(
    label = '[CH]=C([CH2])C=C(26636)',
    structure = SMILES('[CH]C(=C)C=C'),
    E0 = (427.015,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3010,987.5,1337.5,450,1655,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(2.11886,'amu*angstrom^2'), symmetry=1, barrier=(48.7168,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.12084,'amu*angstrom^2'), symmetry=1, barrier=(48.7624,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.85297,0.0366833,7.83676e-06,-3.70295e-08,1.71666e-11,51444.9,17.4108], Tmin=(100,'K'), Tmax=(958.454,'K')), NASAPolynomial(coeffs=[11.8213,0.0206749,-7.16364e-06,1.2643e-09,-8.87592e-14,48358.5,-36.3899], Tmin=(958.454,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(427.015,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(AllylJ2_triplet)"""),
)

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 = (587.869,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (691.717,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (675.598,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (741.797,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (743.537,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (613.809,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (662.003,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (767.101,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (721.745,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (705.516,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (821.926,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (779.998,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (810.194,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (749.79,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (689.047,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (991.302,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (693.306,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (630.164,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (720.146,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (812.64,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (725.924,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (631.383,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (666.116,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (1043.76,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (757.907,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (596.153,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (991.086,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=C(C=C)C[C]=CC(26587)'],
    products = ['CH3CHCCH2(18175)', '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(C=C)C[C]=CC(26587)'],
    products = ['[CH2]C1C=C1C[C]=CC(27972)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2.54e+10,'s^-1'), n=0.69, Ea=(103.848,'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(C=C)C[C]=CC(26587)'],
    products = ['[CH]=C1CC(=CC)C1[CH2](27973)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.65009e+08,'s^-1'), n=1.00067, Ea=(87.7294,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra_2H_pri;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH]=C(C=C)C=C=CC(27974)'],
    products = ['[CH]=C(C=C)C[C]=CC(26587)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(183.489,'m^3/(mol*s)'), n=1.597, Ea=(13.5617,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-OneDeH_Ca;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)', '[CH]=C(C=C)CC#CC(27975)'],
    products = ['[CH]=C(C=C)C[C]=CC(26587)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(2.02e+09,'cm^3/(mol*s)'), n=1.64, Ea=(18.4933,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2702 used for Ct-Cs_Ct-Cs;HJ
Exact match found for rate rule [Ct-Cs_Ct-Cs;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH]=[C]C=C(4699)', 'CH3CHCCH2(18175)'],
    products = ['[CH]=C(C=C)C[C]=CC(26587)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00429749,'m^3/(mol*s)'), n=2.45395, Ea=(16.6104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Ca;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C=[C][CH]C(18176)', 'CH2CHCCH(26391)'],
    products = ['[CH]=C(C=C)C[C]=CC(26587)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['C2H3(30)', 'C#CC[C]=CC(24800)'],
    products = ['[CH]=C(C=C)C[C]=CC(26587)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(94600,'cm^3/(mol*s)'), n=2.41, Ea=(20.7945,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2340 used for Ct-Cs_Ct-H;CdsJ-H
Exact match found for rate rule [Ct-Cs_Ct-H;CdsJ-H]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction9',
    reactants = ['CH3(17)', '[CH]=C(C=C)CC#C(27976)'],
    products = ['[CH]=C(C=C)C[C]=CC(26587)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(178000,'cm^3/(mol*s)'), n=2.41, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2271 used for Ct-H_Ct-Cs;CsJ-HHH
Exact match found for rate rule [Ct-H_Ct-Cs;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=C([CH]C=CC)C=C(27607)'],
    products = ['[CH]=C(C=C)C[C]=CC(26587)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(9.38e+10,'s^-1'), n=0.71, Ea=(262.755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 155 used for R2H_S;C_rad_out_H/Cd;Cd_H_out_doubleC
Exact match found for rate rule [R2H_S;C_rad_out_H/Cd;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=C(C=C)CC=[C]C(27604)'],
    products = ['[CH]=C(C=C)C[C]=CC(26587)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.231e+11,'s^-1'), n=0.765, Ea=(234.057,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 82 used for R2H_D;Cd_rad_out_Cs;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_Cs;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=C(C=C)C[C]=CC(26587)'],
    products = ['[CH2][C](C=C)C=C=CC(27269)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(13437.7,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleH;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=C(C=C)C[C]=CC(26587)'],
    products = ['C=[C]C(=C)C[C]=CC(27977)'],
    transitionState = 'TS13',
    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 = 'reaction11',
    reactants = ['[CH]=C(C=C)C[C]=CC(26587)'],
    products = ['[CH]=C(C=C)C[CH]C=C(26567)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 198 used for R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H
Exact match found for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=C(C=C)C[C]=CC(26587)'],
    products = ['[CH]=C([C]=C)CC=CC(27609)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.286e+08,'s^-1'), n=1.323, Ea=(101.177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSR;Cd_rad_out_Cd;XH_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cd_H_out_doubleC]
Euclidian distance = 2.82842712475
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=CC(=C)C[C]=CC(27978)'],
    products = ['[CH]=C(C=C)C[C]=CC(26587)'],
    transitionState = 'TS16',
    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 = 'reaction17',
    reactants = ['[CH]=C(C=C)C[C]=CC(26587)'],
    products = ['C=CC(=C)C[C]=[C]C(27979)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cd_H_out_singleNd] for rate rule [R5HJ_3;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]=CC(=[CH])CC=CC(27610)'],
    products = ['[CH]=C(C=C)C[C]=CC(26587)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_singleH;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_singleH;Cd_H_out_doubleC]
Euclidian distance = 3.60555127546
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH]=C(C=C)C[C]=CC(26587)'],
    products = ['[CH2]C=[C]CC(=C)C=C(27606)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(22.7193,'s^-1'), n=3.21897, Ea=(132.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_2H] for rate rule [R6HJ_3;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH]=[C]C=C(4699)', 'C=[C][CH]C(18176)'],
    products = ['[CH]=C(C=C)C[C]=CC(26587)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['[CH]=C(C=C)C[C]=CC(26587)'],
    products = ['CC=[C]CC1[CH]CC=1(27980)'],
    transitionState = 'TS21',
    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 = 'reaction22',
    reactants = ['[CH]=C(C=C)C[C]=CC(26587)'],
    products = ['[CH]=C1[CH]CC(=CC)C1(27981)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(9.47e+07,'s^-1'), n=0.85, Ea=(43.5136,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 7 used for R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cddouble
Exact match found for rate rule [R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cddouble]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH]=C(C=C)C[C]=CC(26587)'],
    products = ['C=CC(=C)C=C=CC(27275)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(4.00798e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction24',
    reactants = ['CH2(S)(23)', '[CH]=C(C=C)C[C]=C(27982)'],
    products = ['[CH]=C(C=C)C[C]=CC(26587)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_Insertion_carbene
Ea raised from -5.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH]=C(C=C)C[C]=CC(26587)'],
    products = ['[CH]=C(C=C)C(=C)[CH]C(26579)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.74842e+09,'s^-1'), n=1.084, Ea=(170.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CdsJ;C] + [cCs(-HH)CJ;CJ;C] for rate rule [cCs(-HH)CJ;CdsJ;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH]=C(C=C)C[C]=CC(26587)'],
    products = ['C=CC1=CC(=CC)C1(27983)'],
    transitionState = 'TS26',
    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_SSD;Y_rad_out;CdsinglepriH_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[C]=CC(24199)', '[CH]=C([CH2])C=C(26636)'],
    products = ['[CH]=C(C=C)C[C]=CC(26587)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cd;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '4559',
    isomers = [
        '[CH]=C(C=C)C[C]=CC(26587)',
    ],
    reactants = [
        ('CH3CHCCH2(18175)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4559',
    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,
)

