species(
    label = '[CH]=CC([CH2])C(629)',
    structure = SMILES('[CH]=CC([CH2])C'),
    E0 = (403.905,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(3.49889,'amu*angstrom^2'), symmetry=1, barrier=(80.4463,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.69379,'amu*angstrom^2'), symmetry=1, barrier=(15.9516,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00226242,'amu*angstrom^2'), symmetry=1, barrier=(15.9479,'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=[1.91873,0.0379712,-2.37352e-06,-2.30872e-08,1.17455e-11,48660.5,21.7322], Tmin=(100,'K'), Tmax=(953.443,'K')), NASAPolynomial(coeffs=[10.1216,0.0224179,-7.57614e-06,1.29766e-09,-8.83978e-14,46239,-21.9462], Tmin=(953.443,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(403.905,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Cds_P)"""),
)

species(
    label = 'C2H2(22)',
    structure = SMILES('C#C'),
    E0 = (217.784,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,584.389,584.389,2772.01],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.80868,0.0233616,-3.55172e-05,2.80153e-08,-8.50075e-12,26429,13.9397], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.65878,0.00488397,-1.60829e-06,2.46975e-10,-1.38606e-14,25759.4,-3.99838], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(217.784,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(87.302,'J/(mol*K)'), label="""C2H2""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'C3H6(59)',
    structure = SMILES('C=CC'),
    E0 = (5.9763,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(0.497558,'amu*angstrom^2'), symmetry=1, barrier=(11.4398,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2218.31,'J/mol'), sigma=(4.982,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.31912,0.00817957,3.34737e-05,-4.36194e-08,1.58214e-11,749.325,9.54025], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.27621e-14,-487.137,-4.54465], Tmin=(983.754,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.9763,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""C3H6""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,25472.7,-0.459785], Tmin=(4383.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH]=CC(=C)C(2292)',
    structure = SMILES('[CH]=CC(=C)C'),
    E0 = (303.427,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,2750,2800,2850,1350,1500,750,1050,1375,1000,350,440,435,1725],'cm^-1')),
        HinderedRotor(inertia=(0.894337,'amu*angstrom^2'), symmetry=1, barrier=(20.5626,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.895993,'amu*angstrom^2'), symmetry=1, barrier=(20.6007,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.7657,0.0404499,-9.85219e-06,-1.81214e-08,1.05266e-11,36582.1,17.0181], Tmin=(100,'K'), Tmax=(967.437,'K')), NASAPolynomial(coeffs=[12.2563,0.0175178,-5.99208e-06,1.0604e-09,-7.45711e-14,33595.6,-38.1897], Tmin=(967.437,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(303.427,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = 'C#CC([CH2])C(2293)',
    structure = SMILES('C#CC([CH2])C'),
    E0 = (321.758,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2175,525,750,770,3400,2100,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.458992,'amu*angstrom^2'), symmetry=1, barrier=(10.5531,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.60927,'amu*angstrom^2'), symmetry=1, barrier=(82.9841,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0670743,'amu*angstrom^2'), symmetry=1, barrier=(82.9601,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (67.1091,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.05267,0.0371709,-7.10647e-06,-1.96894e-08,1.19932e-11,38774.1,18.6599], Tmin=(100,'K'), Tmax=(877.399,'K')), NASAPolynomial(coeffs=[9.62985,0.0193968,-5.38942e-06,7.89676e-10,-4.88605e-14,36799,-20.583], Tmin=(877.399,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(321.758,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CtCsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl)"""),
)

species(
    label = 'CH3(18)',
    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: FFCM1(-)"""),
)

species(
    label = 'CH2CHCHCH(1725)',
    structure = SMILES('[CH]=CC=C'),
    E0 = (346.45,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(1.31937,'amu*angstrom^2'), symmetry=1, barrier=(30.3349,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (53.0825,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.64258,0.0163334,3.86236e-05,-6.71392e-08,2.8361e-11,41729.6,13.2819], Tmin=(100,'K'), Tmax=(937.72,'K')), NASAPolynomial(coeffs=[12.9704,0.0066914,-1.00078e-06,1.6762e-10,-1.71452e-14,38279.7,-43.9471], Tmin=(937.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(346.45,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""CH2CHCHCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C2H2(T)(264)',
    structure = SMILES('[CH]=[CH]'),
    E0 = (590.758,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([597.294,1198.18,1198.23,1198.24,2685.92,3758.48],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88057,-0.000843278,2.04088e-05,-2.51936e-08,9.47539e-12,71059.3,4.72119], Tmin=(100,'K'), Tmax=(935.376,'K')), NASAPolynomial(coeffs=[4.92145,0.00358265,-9.24393e-07,1.57261e-10,-1.19531e-14,70476.2,-2.30678], Tmin=(935.376,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(590.758,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""C2H2(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C3H6(T)(82)',
    structure = SMILES('[CH2][CH]C'),
    E0 = (284.865,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.238388,'amu*angstrom^2'), symmetry=1, barrier=(5.48102,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00909639,'amu*angstrom^2'), symmetry=1, barrier=(22.1004,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0797,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.93778,0.0190991,4.26859e-06,-1.44876e-08,5.7495e-12,34303.2,12.9695], Tmin=(100,'K'), Tmax=(1046.8,'K')), NASAPolynomial(coeffs=[5.93907,0.0171892,-6.69154e-06,1.21547e-09,-8.39798e-14,33151.2,-4.14876], Tmin=(1046.8,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(284.865,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), label="""C3H6(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=C[C](C)C(2294)',
    structure = SMILES('[CH]C=C(C)C'),
    E0 = (301.728,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,350,440,435,1725,324.134,324.135,324.135],'cm^-1')),
        HinderedRotor(inertia=(0.697356,'amu*angstrom^2'), symmetry=1, barrier=(51.9915,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.697357,'amu*angstrom^2'), symmetry=1, barrier=(51.9915,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.697356,'amu*angstrom^2'), symmetry=1, barrier=(51.9915,'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=[1.70884,0.0447873,-1.90932e-05,1.73648e-09,5.40171e-13,36376.5,19.0806], Tmin=(100,'K'), Tmax=(1449.7,'K')), NASAPolynomial(coeffs=[9.40967,0.030936,-1.24147e-05,2.18485e-09,-1.44099e-13,33366.4,-23.612], Tmin=(1449.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(301.728,'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(AllylJ2_triplet)"""),
)

species(
    label = '[CH2]C(C)[C]=C(2015)',
    structure = SMILES('[CH2]C(C)[C]=C'),
    E0 = (394.65,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,1685,370,2750,2800,2850,1350,1500,750,1050,1375,1000,686.677],'cm^-1')),
        HinderedRotor(inertia=(0.568873,'amu*angstrom^2'), symmetry=1, barrier=(13.0795,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.57297,'amu*angstrom^2'), symmetry=1, barrier=(13.1737,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0126265,'amu*angstrom^2'), symmetry=1, barrier=(80.0037,'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=[1.94623,0.0392085,-1.1083e-05,-1.04202e-08,6.34889e-12,47544.7,21.7038], Tmin=(100,'K'), Tmax=(985.336,'K')), NASAPolynomial(coeffs=[8.76029,0.0246346,-8.8208e-06,1.52961e-09,-1.03281e-13,45566.5,-14.2934], Tmin=(985.336,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(394.65,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Isobutyl)"""),
)

species(
    label = '[CH]=[C]C(C)C(2295)',
    structure = SMILES('[CH]=[C]C(C)C'),
    E0 = (436.664,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,1685,370,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.123789,'amu*angstrom^2'), symmetry=1, barrier=(11.195,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.123085,'amu*angstrom^2'), symmetry=1, barrier=(11.2068,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.123506,'amu*angstrom^2'), symmetry=1, barrier=(11.1971,'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=[1.81803,0.0414356,-1.63983e-05,-4.34726e-09,3.68031e-12,52602.7,20.0947], Tmin=(100,'K'), Tmax=(1078.33,'K')), NASAPolynomial(coeffs=[9.61307,0.0245127,-9.53969e-06,1.72578e-09,-1.18691e-13,50224.3,-21.3327], Tmin=(1078.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(436.664,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_S) + radical(Cds_P)"""),
)

species(
    label = '[CH2][C](C)C=C(2296)',
    structure = SMILES('[CH2]C=C([CH2])C'),
    E0 = (234.041,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.80241,0.0390487,-7.99038e-07,-2.4598e-08,1.16037e-11,28236,18.1779], Tmin=(100,'K'), Tmax=(1004.19,'K')), NASAPolynomial(coeffs=[10.9853,0.0234818,-8.932e-06,1.63807e-09,-1.15439e-13,25332.3,-31.4374], Tmin=(1004.19,'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]C([CH2])C=C(2297)',
    structure = SMILES('[CH2]C([CH2])C=C'),
    E0 = (361.891,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.03658,0.0357956,3.13687e-06,-3.00428e-08,1.5108e-11,43603,21.9964], Tmin=(100,'K'), Tmax=(906.689,'K')), NASAPolynomial(coeffs=[9.64727,0.0219245,-6.51398e-06,1.02238e-09,-6.65483e-14,41412.9,-18.4418], Tmin=(906.689,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(361.891,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Isobutyl) + radical(Isobutyl)"""),
)

species(
    label = 'C=CC(=C)C(2298)',
    structure = SMILES('C=CC(=C)C'),
    E0 = (56.3306,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.83927,0.0369284,6.8073e-06,-3.55173e-08,1.64538e-11,6862.32,16.351], Tmin=(100,'K'), Tmax=(967.482,'K')), NASAPolynomial(coeffs=[12.0176,0.0203483,-7.0249e-06,1.25892e-09,-8.94193e-14,3699.33,-38.5854], Tmin=(967.482,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(56.3306,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH)"""),
)

species(
    label = 'CH2(S)(24)',
    structure = SMILES('[CH2]'),
    E0 = (418.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1358.21,2621.43,3089.55],'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=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(418.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH]=CC[CH2](618)',
    structure = SMILES('[CH]=CC[CH2]'),
    E0 = (435.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.207738,'amu*angstrom^2'), symmetry=1, barrier=(4.77631,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.204754,'amu*angstrom^2'), symmetry=1, barrier=(4.7077,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (54.0904,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2897.21,'J/mol'), sigma=(5.21305,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=452.54 K, Pc=46.4 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.52057,0.0279427,-9.18483e-06,-4.19516e-09,2.67714e-12,52484.1,16.9976], Tmin=(100,'K'), Tmax=(1112.3,'K')), NASAPolynomial(coeffs=[7.71987,0.0177227,-6.83493e-06,1.24847e-09,-8.64345e-14,50803,-10.9968], Tmin=(1112.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(435.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(Cds_P) + radical(RCCJ)"""),
)

species(
    label = '[CH]=C[CH]CC(2299)',
    structure = SMILES('[CH]C=CCC'),
    E0 = (318.137,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.95737,0.0362808,9.16367e-06,-2.9438e-08,1.16674e-11,38344,20.3268], Tmin=(100,'K'), Tmax=(1046.98,'K')), NASAPolynomial(coeffs=[8.10496,0.0322442,-1.29197e-05,2.36788e-09,-1.64298e-13,35990.7,-14.705], Tmin=(1046.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.137,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + radical(AllylJ2_triplet)"""),
)

species(
    label = '[CH]=CC[CH]C(628)',
    structure = SMILES('[CH]=CC[CH]C'),
    E0 = (401.24,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.05382,0.0394038,-2.00486e-05,4.87108e-09,-4.71722e-13,48331,22.4667], Tmin=(100,'K'), Tmax=(2304.45,'K')), NASAPolynomial(coeffs=[13.2679,0.0199387,-7.37854e-06,1.2057e-09,-7.40815e-14,43162.5,-40.9971], Tmin=(2304.45,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(401.24,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(RCCJC)"""),
)

species(
    label = 'CC1C=CC1(2300)',
    structure = SMILES('CC1C=CC1'),
    E0 = (112.715,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (68.117,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.71859,0.0090703,8.67828e-05,-1.17239e-07,4.49727e-11,13620,15.2057], Tmin=(100,'K'), Tmax=(953.253,'K')), NASAPolynomial(coeffs=[11.8045,0.0195071,-6.05652e-06,1.1315e-09,-8.70667e-14,9681.37,-39.7668], Tmin=(953.253,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(112.715,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(303.478,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene)"""),
)

species(
    label = 'CH2(T)(17)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'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=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH]=C[CH]C(1727)',
    structure = SMILES('[CH]C=CC'),
    E0 = (342.4,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,211.388,213.764,219.684],'cm^-1')),
        HinderedRotor(inertia=(1.6242,'amu*angstrom^2'), symmetry=1, barrier=(51.058,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.55537,'amu*angstrom^2'), symmetry=1, barrier=(51.056,'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=[2.51999,0.0276812,9.44135e-07,-1.25013e-08,4.6716e-12,41238.4,14.8113], Tmin=(100,'K'), Tmax=(1157.78,'K')), NASAPolynomial(coeffs=[6.04218,0.0260074,-1.04844e-05,1.90882e-09,-1.30602e-13,39719.4,-5.73497], Tmin=(1157.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(342.4,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(AllylJ2_triplet)"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43375e-09,2.58635e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.97591,0.0016414,-7.19719e-07,1.25377e-10,-7.91522e-15,-1025.85,5.53754], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (403.905,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (526.039,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (554.098,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (507.161,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (616.395,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (530.12,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (505.07,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (509.341,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (588.543,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (596.033,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (448.213,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (875.623,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (467.305,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (854.824,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (598.67,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (563.84,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (412.189,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (723.479,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH]=CC([CH2])C(629)'],
    products = ['C2H2(22)', 'C3H6(59)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)', '[CH]=CC(=C)C(2292)'],
    products = ['[CH]=CC([CH2])C(629)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(72.3521,'m^3/(mol*s)'), n=1.66655, Ea=(10.8198,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-OneDeCs_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C#CC([CH2])C(2293)'],
    products = ['[CH]=CC([CH2])C(629)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(2.276e+10,'cm^3/(mol*s)'), n=1.103, Ea=(20.5476,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 139 used for Ct-Cs_Ct-H;HJ
Exact match found for rate rule [Ct-Cs_Ct-H;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH3(18)', 'CH2CHCHCH(1725)'],
    products = ['[CH]=CC([CH2])C(629)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.0143836,'m^3/(mol*s)'), n=2.40621, Ea=(24.5235,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-OneDeH_Cds;CsJ-HHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C3H6(59)', 'C2H2(T)(264)'],
    products = ['[CH]=CC([CH2])C(629)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.00337229,'m^3/(mol*s)'), n=2.52599, Ea=(19.6608,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Cds-HH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H2(22)', 'C3H6(T)(82)'],
    products = ['[CH]=CC([CH2])C(629)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(46.4627,'m^3/(mol*s)'), n=1.51997, Ea=(27.4714,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct-H_Ct-H;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH]=C[C](C)C(2294)'],
    products = ['[CH]=CC([CH2])C(629)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(4.614e+09,'s^-1'), n=1.31, Ea=(203.342,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 163 used for R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H
Exact match found for rate rule [R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 6.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=CC([CH2])C(629)'],
    products = ['[CH2]C(C)[C]=C(2015)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=[C]C(C)C(2295)'],
    products = ['[CH]=CC([CH2])C(629)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(4.608e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;Cd_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 6.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH]=CC([CH2])C(629)'],
    products = ['[CH2][C](C)C=C(2296)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_DS;Cd_rad_out_singleH;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH]=CC([CH2])C(629)'],
    products = ['[CH2]C([CH2])C=C(2297)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C3H6(T)(82)', 'C2H2(T)(264)'],
    products = ['[CH]=CC([CH2])C(629)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.47003e+07,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH]=CC([CH2])C(629)'],
    products = ['C=CC(=C)C(2298)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CH2(S)(24)', '[CH]=CC[CH2](618)'],
    products = ['[CH]=CC([CH2])C(629)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['[CH]=CC([CH2])C(629)'],
    products = ['[CH]=C[CH]CC(2299)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(5.59192e+09,'s^-1'), n=1.025, Ea=(194.765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;CH3] for rate rule [cCs(-HC)CJ;CsJ-HH;CH3]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=CC([CH2])C(629)'],
    products = ['[CH]=CC[CH]C(628)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH]=CC([CH2])C(629)'],
    products = ['CC1C=CC1(2300)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSD;C_rad_out_2H;CdsinglepriH_rad_out]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CH2(T)(17)', '[CH]=C[CH]C(1727)'],
    products = ['[CH]=CC([CH2])C(629)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/OneDeC;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

network(
    label = '414',
    isomers = [
        '[CH]=CC([CH2])C(629)',
    ],
    reactants = [
        ('C2H2(22)', 'C3H6(59)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '414',
    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,
)

