species(
    label = 'C=C([CH]C)C[C]=CC(24184)',
    structure = SMILES('[CH2]C(=CC)C[C]=CC'),
    E0 = (366.985,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,579.702],'cm^-1')),
        HinderedRotor(inertia=(0.147406,'amu*angstrom^2'), symmetry=1, barrier=(3.38916,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.64226,'amu*angstrom^2'), symmetry=1, barrier=(14.7668,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.64164,'amu*angstrom^2'), symmetry=1, barrier=(14.7526,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.643937,'amu*angstrom^2'), symmetry=1, barrier=(14.8054,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.145327,'amu*angstrom^2'), symmetry=1, barrier=(3.34136,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.29648,0.0786067,-5.42868e-05,1.96375e-08,-2.97459e-12,44273.2,31.2372], Tmin=(100,'K'), Tmax=(1490.43,'K')), NASAPolynomial(coeffs=[13.9025,0.0420909,-1.75363e-05,3.199e-09,-2.17227e-13,40217.5,-39.8334], Tmin=(1490.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(366.985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Allyl_P)"""),
)

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 = '[CH2]C1([CH]C)CC1=CC(25275)',
    structure = SMILES('[CH2]C1([CH]C)CC1=CC'),
    E0 = (462.221,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.263258,0.0692237,-2.26363e-05,-1.35463e-08,8.13734e-12,55737.7,31.4039], Tmin=(100,'K'), Tmax=(1105.46,'K')), NASAPolynomial(coeffs=[15.171,0.0400578,-1.66801e-05,3.13624e-09,-2.2049e-13,50927.8,-48.8594], Tmin=(1105.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(462.221,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsCs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(Methylene_cyclopropane) + radical(Neopentyl) + radical(Cs_S)"""),
)

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 = '[CH2]C(C=C=CC)=CC(25276)',
    structure = SMILES('[CH2]C(C=C=CC)=CC'),
    E0 = (276.357,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,540,610,2055,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,3000,3100,440,815,1455,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,180],'cm^-1')),
        HinderedRotor(inertia=(0.866084,'amu*angstrom^2'), symmetry=1, barrier=(19.913,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.865875,'amu*angstrom^2'), symmetry=1, barrier=(19.9082,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.865801,'amu*angstrom^2'), symmetry=1, barrier=(19.9065,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.865916,'amu*angstrom^2'), symmetry=1, barrier=(19.9091,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.173,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.36936,0.0841932,-6.60189e-05,2.67976e-08,-4.37412e-12,33405.3,29.0457], Tmin=(100,'K'), Tmax=(1458.7,'K')), NASAPolynomial(coeffs=[18.8089,0.0316032,-1.194e-05,2.08204e-09,-1.38229e-13,27810.2,-70.7191], Tmin=(1458.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(276.357,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C(=CC)CC#CC(25277)',
    structure = SMILES('[CH2]C(=CC)CC#CC'),
    E0 = (292.367,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2100,2250,500,550,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.529547,'amu*angstrom^2'), symmetry=1, barrier=(12.1753,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.035571,'amu*angstrom^2'), symmetry=1, barrier=(12.1803,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.61005,'amu*angstrom^2'), symmetry=1, barrier=(83.0021,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.147634,'amu*angstrom^2'), symmetry=1, barrier=(3.3944,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.243265,'amu*angstrom^2'), symmetry=1, barrier=(82.9897,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.173,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0568132,0.0756543,-5.27018e-05,1.95748e-08,-2.98532e-12,35314.8,30.4234], Tmin=(100,'K'), Tmax=(1531.4,'K')), NASAPolynomial(coeffs=[15.7142,0.0347571,-1.26429e-05,2.13579e-09,-1.3838e-13,30519.3,-51.7871], Tmin=(1531.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(292.367,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-CtHHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtCs) + 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 = '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 = 'C#CCC([CH2])=CC(25278)',
    structure = SMILES('C#CCC([CH2])=CC'),
    E0 = (334.548,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525,750,770,3400,2100,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,506.113],'cm^-1')),
        HinderedRotor(inertia=(0.859403,'amu*angstrom^2'), symmetry=1, barrier=(19.7594,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.859346,'amu*angstrom^2'), symmetry=1, barrier=(19.7581,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.181927,'amu*angstrom^2'), symmetry=1, barrier=(4.18286,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.89618,'amu*angstrom^2'), symmetry=1, barrier=(43.5969,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.582785,0.0662602,-4.93428e-05,1.91634e-08,-3.02114e-12,40367.2,25.1107], Tmin=(100,'K'), Tmax=(1494.54,'K')), NASAPolynomial(coeffs=[15.0531,0.0275317,-1.04726e-05,1.82465e-09,-1.20775e-13,36042,-50.5143], Tmin=(1494.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(334.548,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CtHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C([CH]C=CC)=CC(24709)',
    structure = SMILES('[CH2]C([CH]C)=CC=CC'),
    E0 = (219.338,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.300646,0.0666987,-7.5393e-06,-3.48992e-08,1.74329e-11,26526.4,29.0058], Tmin=(100,'K'), Tmax=(999.946,'K')), NASAPolynomial(coeffs=[15.6301,0.038321,-1.43885e-05,2.61432e-09,-1.83201e-13,21813.6,-53.1848], Tmin=(999.946,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(219.338,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CC=CCJ) + radical(Allyl_S)"""),
)

species(
    label = '[CH2]C(=CC)CC=[C]C(24705)',
    structure = SMILES('[CH2]C(=CC)CC=[C]C'),
    E0 = (366.985,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,579.702],'cm^-1')),
        HinderedRotor(inertia=(0.147406,'amu*angstrom^2'), symmetry=1, barrier=(3.38916,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.64226,'amu*angstrom^2'), symmetry=1, barrier=(14.7668,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.64164,'amu*angstrom^2'), symmetry=1, barrier=(14.7526,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.643937,'amu*angstrom^2'), symmetry=1, barrier=(14.8054,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.145327,'amu*angstrom^2'), symmetry=1, barrier=(3.34136,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.29648,0.0786067,-5.42868e-05,1.96375e-08,-2.97459e-12,44273.2,31.2372], Tmin=(100,'K'), Tmax=(1490.43,'K')), NASAPolynomial(coeffs=[13.9025,0.0420909,-1.75363e-05,3.199e-09,-2.17227e-13,40217.5,-39.8334], Tmin=(1490.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(366.985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = 'CC=[C][CH]C(C)=CC(25279)',
    structure = SMILES('C[CH]C(C)=C[C]=CC'),
    E0 = (300.278,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0883078,0.0824276,-6.03992e-05,2.37509e-08,-3.86469e-12,36268.3,28.4449], Tmin=(100,'K'), Tmax=(1429.39,'K')), NASAPolynomial(coeffs=[15.3019,0.0393596,-1.52037e-05,2.67169e-09,-1.77944e-13,31868.5,-51.3023], Tmin=(1429.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(300.278,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CJC=C) + radical(Allyl_S)"""),
)

species(
    label = 'C[C]=C(C)C[C]=CC(25280)',
    structure = SMILES('C[C]=C(C)C[C]=CC'),
    E0 = (453.327,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,1670,1700,300,440,2750,2762.5,2775,2787.5,2800,2812.5,2825,2837.5,2850,1350,1380,1410,1440,1470,1500,700,750,800,1000,1050,1100,1350,1375,1400,900,1000,1100,350,440,435,1725,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.329094,'amu*angstrom^2'), symmetry=1, barrier=(7.56652,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.329005,'amu*angstrom^2'), symmetry=1, barrier=(7.56448,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.329127,'amu*angstrom^2'), symmetry=1, barrier=(7.56729,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.329159,'amu*angstrom^2'), symmetry=1, barrier=(7.56801,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.328997,'amu*angstrom^2'), symmetry=1, barrier=(7.56429,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.544753,0.082079,-7.38747e-05,4.35466e-08,-1.18172e-11,54641.8,30.5647], Tmin=(100,'K'), Tmax=(845.197,'K')), NASAPolynomial(coeffs=[6.40603,0.0543396,-2.46442e-05,4.71476e-09,-3.31087e-13,53651,3.27325], Tmin=(845.197,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(453.327,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = 'C=C[CH]CC(=C)[CH]C(24178)',
    structure = SMILES('[CH2]C=CCC([CH2])=CC'),
    E0 = (280.642,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,350,440,435,1725,482.386,482.416],'cm^-1')),
        HinderedRotor(inertia=(0.0937476,'amu*angstrom^2'), symmetry=1, barrier=(2.15544,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0937529,'amu*angstrom^2'), symmetry=1, barrier=(2.15556,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0074,'amu*angstrom^2'), symmetry=1, barrier=(23.1621,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0074,'amu*angstrom^2'), symmetry=1, barrier=(23.1621,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0074,'amu*angstrom^2'), symmetry=1, barrier=(23.1621,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3683.66,'J/mol'), sigma=(6.4482,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=575.38 K, Pc=31.18 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.00297686,0.0752872,-3.39859e-05,-6.0279e-09,6.65493e-12,33908.1,32.104], Tmin=(100,'K'), Tmax=(1070.03,'K')), NASAPolynomial(coeffs=[16.1078,0.038529,-1.53231e-05,2.82113e-09,-1.9667e-13,29119.4,-52.9544], Tmin=(1070.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(280.642,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C(=[C]C)CC=CC(24711)',
    structure = SMILES('[CH2]C(=[C]C)CC=CC'),
    E0 = (366.985,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,579.702],'cm^-1')),
        HinderedRotor(inertia=(0.147406,'amu*angstrom^2'), symmetry=1, barrier=(3.38916,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.64226,'amu*angstrom^2'), symmetry=1, barrier=(14.7668,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.64164,'amu*angstrom^2'), symmetry=1, barrier=(14.7526,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.643937,'amu*angstrom^2'), symmetry=1, barrier=(14.8054,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.145327,'amu*angstrom^2'), symmetry=1, barrier=(3.34136,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.29648,0.0786067,-5.42868e-05,1.96375e-08,-2.97459e-12,44273.2,31.2372], Tmin=(100,'K'), Tmax=(1490.43,'K')), NASAPolynomial(coeffs=[13.9025,0.0420909,-1.75363e-05,3.199e-09,-2.17227e-13,40217.5,-39.8334], Tmin=(1490.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(366.985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = 'C=C[C](C)C[C]=CC(24593)',
    structure = SMILES('C=C[C](C)C[C]=CC'),
    E0 = (365.745,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,360,370,350,2750,2850,1437.5,1250,1305,750,350,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.162713,0.0738924,-4.52069e-05,1.39696e-08,-1.75962e-12,44135.8,31.3778], Tmin=(100,'K'), Tmax=(1807.37,'K')), NASAPolynomial(coeffs=[17.3243,0.0359112,-1.36849e-05,2.34244e-09,-1.51314e-13,37932.4,-61.5741], Tmin=(1807.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(365.745,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Allyl_T) + radical(Cds_S)"""),
)

species(
    label = 'C[C]=[C]CC(C)=CC(25281)',
    structure = SMILES('C[C]=[C]CC(C)=CC'),
    E0 = (453.327,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,1670,1700,300,440,2750,2762.5,2775,2787.5,2800,2812.5,2825,2837.5,2850,1350,1380,1410,1440,1470,1500,700,750,800,1000,1050,1100,1350,1375,1400,900,1000,1100,350,440,435,1725,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.329094,'amu*angstrom^2'), symmetry=1, barrier=(7.56652,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.329005,'amu*angstrom^2'), symmetry=1, barrier=(7.56448,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.329127,'amu*angstrom^2'), symmetry=1, barrier=(7.56729,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.329159,'amu*angstrom^2'), symmetry=1, barrier=(7.56801,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.328997,'amu*angstrom^2'), symmetry=1, barrier=(7.56429,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.544753,0.082079,-7.38747e-05,4.35466e-08,-1.18172e-11,54641.8,30.5647], Tmin=(100,'K'), Tmax=(845.197,'K')), NASAPolynomial(coeffs=[6.40603,0.0543396,-2.46442e-05,4.71476e-09,-3.31087e-13,53651,3.27325], Tmin=(845.197,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(453.327,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = '[CH2][C](C=C)CC=CC(19774)',
    structure = SMILES('[CH2]C=C([CH2])CC=CC'),
    E0 = (280.642,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,350,440,435,1725,482.386,482.416],'cm^-1')),
        HinderedRotor(inertia=(0.0937476,'amu*angstrom^2'), symmetry=1, barrier=(2.15544,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0937529,'amu*angstrom^2'), symmetry=1, barrier=(2.15556,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0074,'amu*angstrom^2'), symmetry=1, barrier=(23.1621,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0074,'amu*angstrom^2'), symmetry=1, barrier=(23.1621,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.0074,'amu*angstrom^2'), symmetry=1, barrier=(23.1621,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.00297686,0.0752872,-3.39859e-05,-6.0279e-09,6.65493e-12,33908.1,32.104], Tmin=(100,'K'), Tmax=(1070.03,'K')), NASAPolynomial(coeffs=[16.1078,0.038529,-1.53231e-05,2.82113e-09,-1.9667e-13,29119.4,-52.9544], Tmin=(1070.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(280.642,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = '[CH2]C=[C]CC(C)=CC(24708)',
    structure = SMILES('[CH2]C=[C]CC(C)=CC'),
    E0 = (366.985,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,579.702],'cm^-1')),
        HinderedRotor(inertia=(0.147406,'amu*angstrom^2'), symmetry=1, barrier=(3.38916,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.64226,'amu*angstrom^2'), symmetry=1, barrier=(14.7668,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.64164,'amu*angstrom^2'), symmetry=1, barrier=(14.7526,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.643937,'amu*angstrom^2'), symmetry=1, barrier=(14.8054,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.145327,'amu*angstrom^2'), symmetry=1, barrier=(3.34136,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.29648,0.0786067,-5.42868e-05,1.96375e-08,-2.97459e-12,44273.2,31.2372], Tmin=(100,'K'), Tmax=(1490.43,'K')), NASAPolynomial(coeffs=[13.9025,0.0420909,-1.75363e-05,3.199e-09,-2.17227e-13,40217.5,-39.8334], Tmin=(1490.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(366.985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = 'CC=[C]C[C]1CC1C(25282)',
    structure = SMILES('CC=[C]C[C]1CC1C'),
    E0 = (443.89,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.383488,0.069886,-3.9241e-05,1.06487e-08,-1.1557e-12,53526.2,32.2491], Tmin=(100,'K'), Tmax=(2090.38,'K')), NASAPolynomial(coeffs=[19.9423,0.0324601,-1.23855e-05,2.08396e-09,-1.31411e-13,45349.1,-76.5327], Tmin=(2090.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(443.89,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropane) + radical(Cds_S) + radical(Tertalkyl)"""),
)

species(
    label = '[CH2][C]1CC(=CC)C1C(25283)',
    structure = SMILES('[CH2][C]1CC(=CC)C1C'),
    E0 = (390.259,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[11.2521,-0.00541621,0.00012964,-1.24405e-07,2.81936e-11,46541.3,-14.953], Tmin=(100,'K'), Tmax=(1750.84,'K')), NASAPolynomial(coeffs=[79.1984,0.0365536,-7.52656e-05,1.79473e-08,-1.31822e-12,-7476.77,-467.128], Tmin=(1750.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(390.259,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(methylenecyclobutane) + radical(Tertalkyl) + radical(Isobutyl)"""),
)

species(
    label = 'CC=C=CC(C)=CC(25284)',
    structure = SMILES('CC=C=CC(C)=CC'),
    E0 = (124.858,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0205899,0.0827599,-6.16001e-05,2.42709e-08,-3.95271e-12,15166.1,27.5007], Tmin=(100,'K'), Tmax=(1423.7,'K')), NASAPolynomial(coeffs=[15.4219,0.0393727,-1.58873e-05,2.86517e-09,-1.93868e-13,10769,-52.4557], Tmin=(1423.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(124.858,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + 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 = '[CH2]C(=C)C[C]=CC(25285)',
    structure = SMILES('[CH2]C(=C)C[C]=CC'),
    E0 = (403.01,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,307.017,307.018],'cm^-1')),
        HinderedRotor(inertia=(0.0717221,'amu*angstrom^2'), symmetry=1, barrier=(4.79742,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0717225,'amu*angstrom^2'), symmetry=1, barrier=(4.79742,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.296678,'amu*angstrom^2'), symmetry=1, barrier=(19.8447,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.296686,'amu*angstrom^2'), symmetry=1, barrier=(19.8447,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.598847,0.0668673,-4.62502e-05,1.64458e-08,-2.3881e-12,48599.8,27.6688], Tmin=(100,'K'), Tmax=(1593.6,'K')), NASAPolynomial(coeffs=[15.0911,0.0304911,-1.20106e-05,2.12205e-09,-1.4103e-13,43980.8,-49.0014], Tmin=(1593.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(403.01,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'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) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C(=CC)C[C]=C(25286)',
    structure = SMILES('[CH2]C(=CC)C[C]=C'),
    E0 = (403.01,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,307.017,307.018],'cm^-1')),
        HinderedRotor(inertia=(0.0717221,'amu*angstrom^2'), symmetry=1, barrier=(4.79742,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0717225,'amu*angstrom^2'), symmetry=1, barrier=(4.79742,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.296678,'amu*angstrom^2'), symmetry=1, barrier=(19.8447,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.296686,'amu*angstrom^2'), symmetry=1, barrier=(19.8447,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.598847,0.0668673,-4.62502e-05,1.64458e-08,-2.3881e-12,48599.8,28.362], Tmin=(100,'K'), Tmax=(1593.6,'K')), NASAPolynomial(coeffs=[15.0911,0.0304911,-1.20106e-05,2.12205e-09,-1.4103e-13,43980.8,-48.3083], Tmin=(1593.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(403.01,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'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) + radical(Cds_S) + radical(Allyl_P)"""),
)

species(
    label = 'C=C([CH]C)C(=C)[CH]C(24182)',
    structure = SMILES('[CH2]C(=CC)C([CH2])=CC'),
    E0 = (249.687,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.384005,0.0840749,-5.09991e-05,5.50851e-09,4.14197e-12,30198.9,28.4131], Tmin=(100,'K'), Tmax=(1039.09,'K')), NASAPolynomial(coeffs=[18.1326,0.0354522,-1.35159e-05,2.44392e-09,-1.69358e-13,25127.7,-67.5143], Tmin=(1039.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(249.687,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = 'CC=[C]CC[C]=CC(24187)',
    structure = SMILES('CC=[C]CC[C]=CC'),
    E0 = (467.332,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1670,1700,300,440,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3660.99,'J/mol'), sigma=(6.42296,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=571.84 K, Pc=31.35 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.787682,0.0765975,-5.70877e-05,2.53953e-08,-5.22342e-12,56317.7,30.4503], Tmin=(100,'K'), Tmax=(1062.36,'K')), NASAPolynomial(coeffs=[7.03418,0.0530783,-2.38798e-05,4.55634e-09,-3.19499e-13,54990.5,-0.0633636], Tmin=(1062.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(467.332,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = 'CC=C1CC(=CC)C1(25287)',
    structure = SMILES('CC=C1CC(=CC)C1'),
    E0 = (124.085,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.993301,0.0460893,4.74606e-05,-8.86723e-08,3.54032e-11,15050,26.7349], Tmin=(100,'K'), Tmax=(990.732,'K')), NASAPolynomial(coeffs=[14.9952,0.0383122,-1.45801e-05,2.74567e-09,-1.98862e-13,9882.83,-52.7612], Tmin=(990.732,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(124.085,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'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(Cyclobutane)"""),
)

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 = '[CH2]C([CH2])=CC(24219)',
    structure = SMILES('[CH2]C([CH2])=CC'),
    E0 = (234.041,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.0177712,'amu*angstrom^2'), symmetry=1, barrier=(20.2255,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.87837,'amu*angstrom^2'), symmetry=1, barrier=(20.1954,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(4.61389,'amu*angstrom^2'), symmetry=1, barrier=(106.082,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.80244,0.0390483,-7.97741e-07,-2.45997e-08,1.16044e-11,28236,18.1778], Tmin=(100,'K'), Tmax=(1004.18,'K')), NASAPolynomial(coeffs=[10.9852,0.023482,-8.93213e-06,1.6381e-09,-1.15442e-13,25332.4,-31.4366], Tmin=(1004.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(234.041,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + radical(Allyl_P) + radical(Allyl_P)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CC=[C]C[C]=CC(25288)',
    structure = SMILES('CC=[C]C[C]=CC'),
    E0 = (492.382,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1670,1700,300,440,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2995,3025,975,1000,1300,1375,400,500,1630,1680,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.341724,'amu*angstrom^2'), symmetry=1, barrier=(7.8569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.341671,'amu*angstrom^2'), symmetry=1, barrier=(7.85569,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.34171,'amu*angstrom^2'), symmetry=1, barrier=(7.85659,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.341723,'amu*angstrom^2'), symmetry=1, barrier=(7.85688,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (94.1543,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.40634,0.062071,-4.41753e-05,1.85872e-08,-3.64656e-12,59309,26.008], Tmin=(100,'K'), Tmax=(1094.38,'K')), NASAPolynomial(coeffs=[6.25695,0.0443418,-1.98749e-05,3.78394e-09,-2.64903e-13,58247.3,2.16916], Tmin=(1094.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(492.382,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'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-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = 'C=CC(=C)C[C]=CC(24589)',
    structure = SMILES('C=CC(=C)C[C]=CC'),
    E0 = (340.773,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,226.55,226.868,227.236],'cm^-1')),
        HinderedRotor(inertia=(0.389915,'amu*angstrom^2'), symmetry=1, barrier=(14.2878,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.39038,'amu*angstrom^2'), symmetry=1, barrier=(14.2891,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.390003,'amu*angstrom^2'), symmetry=1, barrier=(14.2886,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.390061,'amu*angstrom^2'), symmetry=1, barrier=(14.2876,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.173,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0496892,0.0784048,-5.32525e-05,1.47942e-08,-4.07711e-13,41140.3,31.0738], Tmin=(100,'K'), Tmax=(1124.31,'K')), NASAPolynomial(coeffs=[16.405,0.0341526,-1.32771e-05,2.39462e-09,-1.64109e-13,36537.1,-54.2547], Tmin=(1124.31,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(340.773,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'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)"""),
)

species(
    label = '[CH2]CC(=C)C[C]=CC(25289)',
    structure = SMILES('[CH2]CC(=C)C[C]=CC'),
    E0 = (434.112,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.3715,0.0776837,-5.37046e-05,1.95318e-08,-2.98554e-12,52343.4,33.5789], Tmin=(100,'K'), Tmax=(1473.09,'K')), NASAPolynomial(coeffs=[13.3923,0.0423274,-1.77025e-05,3.23856e-09,-2.20388e-13,48507.3,-34.2825], Tmin=(1473.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(434.112,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + 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-CdsHH) + radical(Cds_S) + radical(RCCJ)"""),
)

species(
    label = 'C=C([CH][C]=CC)CC(25290)',
    structure = SMILES('[CH2]C(=C[C]=CC)CC'),
    E0 = (277.221,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0537051,0.0793739,-4.86652e-05,1.02776e-08,1.16133e-12,33496.2,30.9816], Tmin=(100,'K'), Tmax=(1068.18,'K')), NASAPolynomial(coeffs=[14.4925,0.0401524,-1.50024e-05,2.63322e-09,-1.77567e-13,29518.6,-44.2272], Tmin=(1068.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(277.221,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + radical(C=CC=CCJ) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=C(CC)C[C]=CC(25291)',
    structure = SMILES('[CH]=C(CC)C[C]=CC'),
    E0 = (475.962,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3010,987.5,1337.5,450,1655,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,1685,370,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,350.771,350.78],'cm^-1')),
        HinderedRotor(inertia=(0.11083,'amu*angstrom^2'), symmetry=1, barrier=(9.68053,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110815,'amu*angstrom^2'), symmetry=1, barrier=(9.68064,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110923,'amu*angstrom^2'), symmetry=1, barrier=(9.68071,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110888,'amu*angstrom^2'), symmetry=1, barrier=(9.68067,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.110862,'amu*angstrom^2'), symmetry=1, barrier=(9.68082,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.302526,0.0799859,-5.82953e-05,2.27551e-08,-3.7481e-12,57378.8,32.4433], Tmin=(100,'K'), Tmax=(1379.25,'K')), NASAPolynomial(coeffs=[13.0393,0.0430478,-1.81237e-05,3.33814e-09,-2.28651e-13,53865.3,-33.1], Tmin=(1379.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(475.962,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + 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-CdsHH) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = '[CH]=C([CH]C)CC=CC(24731)',
    structure = SMILES('[CH]C(=CC)CC=CC'),
    E0 = (348.328,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,350,440,435,1725,200,800,1066.67,1333.33,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0259845,0.0796731,-4.75608e-05,1.40997e-08,-1.7097e-12,42043.3,32.5855], Tmin=(100,'K'), Tmax=(1842.44,'K')), NASAPolynomial(coeffs=[17.561,0.041604,-1.65673e-05,2.88513e-09,-1.87996e-13,35581.8,-62.7265], Tmin=(1842.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.328,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'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(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'C=C(CC)C[C]=[C]C(25292)',
    structure = SMILES('C=C(CC)C[C]=[C]C'),
    E0 = (466.707,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2950,3100,1380,975,1025,1650,1670,1700,300,440,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,350,440,435,1725,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.551889,0.078596,-5.78408e-05,2.36817e-08,-4.22836e-12,56253.5,31.6208], Tmin=(100,'K'), Tmax=(1250.3,'K')), NASAPolynomial(coeffs=[10.2284,0.0476387,-2.07013e-05,3.87881e-09,-2.68764e-13,53833.8,-17.2245], Tmin=(1250.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(466.707,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + 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-CdsHH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = '[CH2]C=[C]CC(=C)CC(24729)',
    structure = SMILES('[CH2]C=[C]CC(=C)CC'),
    E0 = (380.365,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,350,440,435,1725,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,3000,3100,440,815,1455,1000,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.285831,0.0813111,-5.67806e-05,2.02417e-08,-2.91662e-12,45912.4,34.4645], Tmin=(100,'K'), Tmax=(1625.14,'K')), NASAPolynomial(coeffs=[19.0326,0.0337617,-1.28921e-05,2.23753e-09,-1.46951e-13,39633.5,-68.1164], Tmin=(1625.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(380.365,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + 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-CdsHH) + radical(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = 'C[CH][C]1CC(=CC)C1(25293)',
    structure = SMILES('C[CH][C]1CC(=CC)C1'),
    E0 = (387.691,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[11.9107,-0.0113582,0.000139504,-1.30504e-07,2.93499e-11,46201.2,-16.2993], Tmin=(100,'K'), Tmax=(1754.05,'K')), NASAPolynomial(coeffs=[79.8481,0.0381583,-7.7673e-05,1.8489e-08,-1.35645e-12,-9082.33,-471.885], Tmin=(1754.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(387.691,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(methylenecyclobutane) + radical(Tertalkyl) + radical(Cs_S)"""),
)

species(
    label = 'C=C(C=C=CC)CC(25294)',
    structure = SMILES('C=C(C=C=CC)CC'),
    E0 = (138.238,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.216302,0.0813213,-5.14129e-05,1.07729e-08,1.20981e-12,16787.7,29.3115], Tmin=(100,'K'), Tmax=(1100.08,'K')), NASAPolynomial(coeffs=[16.7687,0.0368505,-1.43484e-05,2.59694e-09,-1.7866e-13,12004.6,-59.0058], Tmin=(1100.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(138.238,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'C=CC(=C)CC=CC(19780)',
    structure = SMILES('C=CC(=C)CC=CC'),
    E0 = (102.931,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0601063,0.0729655,-2.58705e-05,-1.729e-08,1.14983e-11,12533.5,30.2021], Tmin=(100,'K'), Tmax=(1018.55,'K')), NASAPolynomial(coeffs=[16.8365,0.0358886,-1.3691e-05,2.50534e-09,-1.75806e-13,7621.78,-58.3777], Tmin=(1018.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(102.931,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(465.61,'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)"""),
)

species(
    label = 'C=[C]C(C)C[C]=CC(24186)',
    structure = SMILES('C=[C]C(C)C[C]=CC'),
    E0 = (471.606,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1670,1700,300,440,3010,987.5,1337.5,450,1655,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,200,800,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3602.68,'J/mol'), sigma=(6.38391,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=562.73 K, Pc=31.42 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.502649,0.0767529,-5.27539e-05,1.9321e-08,-3.01417e-12,56846.6,32.34], Tmin=(100,'K'), Tmax=(1427.7,'K')), NASAPolynomial(coeffs=[12.0444,0.0444165,-1.87802e-05,3.45701e-09,-2.36293e-13,53550.9,-27.4519], Tmin=(1427.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(471.606,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_S)"""),
)

species(
    label = 'C=C1CC(=CC)C1C(25295)',
    structure = SMILES('C=C1CC(=CC)C1C'),
    E0 = (126.541,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.181,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.724749,0.0546567,2.29693e-05,-6.32786e-08,2.64603e-11,15352.5,25.4795], Tmin=(100,'K'), Tmax=(1002.22,'K')), NASAPolynomial(coeffs=[14.8907,0.0390929,-1.50615e-05,2.81135e-09,-2.00959e-13,10455.2,-53.1607], Tmin=(1002.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(126.541,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'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)"""),
)

species(
    label = 'CHCH3(T)(95)',
    structure = SMILES('[CH]C'),
    E0 = (343.893,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,592.414,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00438699,'amu*angstrom^2'), symmetry=1, barrier=(26.7685,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.82363,-0.000909515,3.2138e-05,-3.7348e-08,1.3309e-11,41371.4,7.10948], Tmin=(100,'K'), Tmax=(960.812,'K')), NASAPolynomial(coeffs=[4.30487,0.00943069,-3.27559e-06,5.95121e-10,-4.27307e-14,40709.1,1.84202], Tmin=(960.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.893,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""CHCH3(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C=[C]C[C]=CC(24802)',
    structure = SMILES('C=[C]C[C]=CC'),
    E0 = (528.408,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1670,1700,300,440,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,273.774,273.774],'cm^-1')),
        HinderedRotor(inertia=(0.164853,'amu*angstrom^2'), symmetry=1, barrier=(8.76815,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164853,'amu*angstrom^2'), symmetry=1, barrier=(8.76814,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.164853,'amu*angstrom^2'), symmetry=1, barrier=(8.76814,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.90701,0.0484236,-3.11219e-05,1.06551e-08,-1.59403e-12,63625.6,23.081], Tmin=(100,'K'), Tmax=(1425.86,'K')), NASAPolynomial(coeffs=[7.76628,0.0319866,-1.38303e-05,2.5705e-09,-1.76537e-13,61954.7,-7.26541], Tmin=(1425.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(528.408,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_S)"""),
)

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 = (366.985,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (462.221,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (498.86,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (522.653,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (523.282,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (500.861,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (523.885,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (601.042,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (569.56,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (615.248,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (528.906,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (411.293,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (515.532,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (615.248,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (400.025,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (419.703,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (722.113,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (598.201,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (493.22,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (445.232,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (822.872,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (822.872,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (537.022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (637.37,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (375.269,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (798.113,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (873.945,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (552.565,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (547.917,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (576.185,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (621.147,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (761.289,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (616.076,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (423.041,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (493.22,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (430.385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (406.21,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (566.081,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (375.269,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (872.3,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['CH3CHCCH2(18175)', 'CH3CHCCH2(18175)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['[CH2]C1([CH]C)CC1=CC(25275)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.68e+09,'s^-1'), n=0.84, Ea=(95.2362,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra_HNd;radadd_intra] for rate rule [R4_S_D;doublebond_intra_HNd;radadd_intra_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic
Ea raised from 93.6 to 95.2 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C(C=C=CC)=CC(25276)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.47e+08,'cm^3/(mol*s)'), n=1.64, Ea=(10.711,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2592 used for Cds-CdH_Ca;HJ
Exact match found for rate rule [Cds-CdH_Ca;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', '[CH2]C(=CC)CC#CC(25277)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS4',
    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 = 'reaction5',
    reactants = ['CH3CHCCH2(18175)', 'C=[C][CH]C(18176)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS5',
    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 = 'reaction6',
    reactants = ['CH3(17)', 'C#CCC([CH2])=CC(25278)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS6',
    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 = 'reaction7',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['[CH2]C([CH]C=CC)=CC(24709)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.448e+10,'s^-1'), n=0.82, Ea=(156.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 154 used for R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C(=CC)CC=[C]C(24705)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS8',
    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 = 'reaction9',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['CC=[C][CH]C(C)=CC(25279)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.09894e+08,'s^-1'), n=1.58167, Ea=(202.575,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_2Cd;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C[C]=C(C)C[C]=CC(25280)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS10',
    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 = 'reaction9',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['C=C[CH]CC(=C)[CH]C(24178)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['[CH2]C(=[C]C)CC=CC(24711)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    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_single;XH_out] for rate rule [R4H_DSS;Cd_rad_out_Cs;Cd_H_out_doubleC]
Euclidian distance = 2.82842712475
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C[C](C)C[C]=CC(24593)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(800000,'s^-1'), n=1.81, Ea=(149.787,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 101 used for R4H_SDS;C_rad_out_2H;Cs_H_out_2H
Exact match found for rate rule [R4H_SDS;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C[C]=[C]CC(C)=CC(25281)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    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="""Estimated using template [RnH;Cd_rad_out_Cs;Cs_H_out_2H] for rate rule [R5HJ_1;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['[CH2][C](C=C)CC=CC(19774)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(408000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSMS;Cd_rad_out;Cs_H_out_2H] for rate rule [R5H_SSMS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]C=[C]CC(C)=CC(24708)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(5436.63,'s^-1'), n=1.865, Ea=(52.7184,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_2H;Cs_H_out_2H] for rate rule [R6HJ_2;C_rad_out_2H;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=[C][CH]C(18176)', 'C=[C][CH]C(18176)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS17',
    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 = 'reaction18',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['CC=[C]C[C]1CC1C(25282)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd;radadd_intra_cs] for rate rule [R3_D;doublebond_intra_secNd_HNd;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['[CH2][C]1CC(=CC)C1C(25283)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.03419e+08,'s^-1'), n=1.06803, Ea=(126.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['CC=C=CC(C)=CC(25284)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['CH2(S)(23)', '[CH2]C(=C)C[C]=CC(25285)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.324, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene;Cd_pri
Exact match found for rate rule [carbene;Cd_pri]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: 1,2_Insertion_carbene
Ea raised from -3.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['CH2(S)(23)', '[CH2]C(=CC)C[C]=C(25286)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['C=C([CH]C)C(=C)[CH]C(24182)'],
    transitionState = 'TS23',
    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 = 'reaction15',
    reactants = ['CC=[C]CC[C]=CC(24187)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(3.49684e+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
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['CC=C1CC(=CC)C1(25287)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [R4_SSS;Y_rad_out;Cpri_rad_out_2H]
Euclidian distance = 0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[C]=CC(24199)', '[CH2]C([CH2])=CC(24219)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2.13464e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cd;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH2(19)', 'CC=[C]C[C]=CC(25288)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(2.13464e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_rad/NonDe;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['H(3)', 'C=CC(=C)C[C]=CC(24589)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(2.31e+08,'cm^3/(mol*s)'), n=1.64, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2544 used for Cds-HH_Cds-CdH;HJ
Exact match found for rate rule [Cds-HH_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond
Ea raised from -2.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2]CC(=C)C[C]=CC(25289)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.99, Ea=(113.805,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 84 used for R2H_S;C_rad_out_2H;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['C=C([CH][C]=CC)CC(25290)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.23617e+10,'s^-1'), n=1.04667, Ea=(209.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_2Cd;C_rad_out_H/NonDeC;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH]=C(CC)C[C]=CC(25291)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 194 used for R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['[CH]=C([CH]C)CC=CC(24731)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(1.80239e+12,'s^-1'), n=1.09397, Ea=(394.305,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSD;Cd_rad_out;Cd_H_out_singleH] for rate rule [R4H_SSD;Cd_rad_out_Cd;Cd_H_out_singleH]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C=C(CC)C[C]=[C]C(25292)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.182e+10,'s^-1'), n=0.86, Ea=(149.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cs;Cs_H_out_H/NonDeC] for rate rule [R5HJ_1;Cd_rad_out_Cs;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2]C=[C]CC(=C)CC(24729)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(25800,'s^-1'), n=1.67, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R6HJ_2;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['C[CH][C]1CC(=CC)C1(25293)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(1.03419e+08,'s^-1'), n=1.06803, Ea=(126.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S_D;doublebond_intra;radadd_intra] for rate rule [R4_S_D;doublebond_intra;radadd_intra_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['C=C(C=C=CC)CC(25294)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3radExo;Y_rad_NDe;XH_Rrad] for rate rule [R3radExo;Y_rad_NDe;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['C=CC(=C)CC=CC(19780)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(5.55988e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad] for rate rule [R5radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C=[C]C(C)C[C]=CC(24186)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(8.66e+11,'s^-1'), n=0.438, Ea=(94.4747,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 5 used for cCs(-HC)CJ;CdsJ;C
Exact match found for rate rule [cCs(-HC)CJ;CdsJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction39',
    reactants = ['C=C([CH]C)C[C]=CC(24184)'],
    products = ['C=C1CC(=CC)C1C(25295)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Cpri_rad_out_single] for rate rule [R4_SSS;Y_rad_out;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction40',
    reactants = ['CHCH3(T)(95)', 'C=[C]C[C]=CC(24802)'],
    products = ['C=C([CH]C)C[C]=CC(24184)'],
    transitionState = 'TS40',
    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 [Cd_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

network(
    label = '4269',
    isomers = [
        'C=C([CH]C)C[C]=CC(24184)',
    ],
    reactants = [
        ('CH3CHCCH2(18175)', 'CH3CHCCH2(18175)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4269',
    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,
)

