species(
    label = 'C#C[CH]CC[CH2](26491)',
    structure = SMILES('C#C[CH]CC[CH2]'),
    E0 = (453.478,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,750,770,3400,2100,2175,525,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,332.282,1376.69],'cm^-1')),
        HinderedRotor(inertia=(0.112036,'amu*angstrom^2'), symmetry=1, barrier=(8.88588,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.11054,'amu*angstrom^2'), symmetry=1, barrier=(8.91537,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.891744,'amu*angstrom^2'), symmetry=1, barrier=(68.6816,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.050726,'amu*angstrom^2'), symmetry=1, barrier=(68.6486,'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=[1.16277,0.057401,-4.86725e-05,2.37757e-08,-4.77665e-12,54647.1,24.2164], Tmin=(100,'K'), Tmax=(1194.06,'K')), NASAPolynomial(coeffs=[10.6958,0.0254658,-8.55459e-06,1.37688e-09,-8.69649e-14,52370.5,-23.4656], Tmin=(1194.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(453.478,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(RCCJ)"""),
)

species(
    label = 'C2H4(21)',
    structure = SMILES('C=C'),
    E0 = (42.0619,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0532,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2334.71,'J/mol'), sigma=(3.971,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(42.0619,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(133.032,'J/(mol*K)'), label="""C2H4""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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

species(
    label = '[CH]=C1[CH]CCC1(26635)',
    structure = SMILES('[CH]C1=CCCC1'),
    E0 = (353.627,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.12828,0.0229553,7.05371e-05,-1.02047e-07,3.89594e-11,42615.2,19.2491], Tmin=(100,'K'), Tmax=(973.301,'K')), NASAPolynomial(coeffs=[11.3953,0.0304546,-1.12726e-05,2.10884e-09,-1.53578e-13,38652.1,-36.3002], Tmin=(973.301,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(353.627,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + ring(Cyclopentene) + radical(AllylJ2_triplet)"""),
)

species(
    label = 'H(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C#CC=CC[CH2](26788)',
    structure = SMILES('C#CC=CC[CH2]'),
    E0 = (417.283,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,2175,525,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,300.777],'cm^-1')),
        HinderedRotor(inertia=(0.357286,'amu*angstrom^2'), symmetry=1, barrier=(23.1061,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.360003,'amu*angstrom^2'), symmetry=1, barrier=(23.1093,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.359386,'amu*angstrom^2'), symmetry=1, barrier=(23.1034,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (79.1198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.51065,0.0453958,-1.38578e-05,-1.41246e-08,8.44676e-12,50285.3,22.33], Tmin=(100,'K'), Tmax=(1020.01,'K')), NASAPolynomial(coeffs=[12.6416,0.0217411,-8.47651e-06,1.57678e-09,-1.11932e-13,46974.4,-36.6896], Tmin=(1020.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(417.283,'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(Cds-CdsCsH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH) + radical(RCCJ)"""),
)

species(
    label = 'C#C[CH]CC=C(26789)',
    structure = SMILES('C#C[CH]CC=C'),
    E0 = (376.014,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,750,770,3400,2100,2750,2850,1437.5,1250,1305,750,350,410.876,410.906],'cm^-1')),
        HinderedRotor(inertia=(0.0812548,'amu*angstrom^2'), symmetry=1, barrier=(9.73456,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.63521,'amu*angstrom^2'), symmetry=1, barrier=(76.1042,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.635141,'amu*angstrom^2'), symmetry=1, barrier=(76.1043,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (79.1198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.59773,0.0469098,-2.16011e-05,-7.36055e-09,7.51589e-12,45316,21.3454], Tmin=(100,'K'), Tmax=(911.508,'K')), NASAPolynomial(coeffs=[10.894,0.0220604,-6.94892e-06,1.11507e-09,-7.2543e-14,42958.8,-26.2758], Tmin=(911.508,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(376.014,'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-CtCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl)"""),
)

species(
    label = 'C2H4(T)(94)',
    structure = SMILES('[CH2][CH2]'),
    E0 = (318.146,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,180,1436.54,1437.15,2688.96,2689.16],'cm^-1')),
        HinderedRotor(inertia=(0.0257549,'amu*angstrom^2'), symmetry=1, barrier=(17.2441,'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=[3.40736,0.0100312,6.40927e-06,-1.41291e-08,5.92671e-12,38288.2,6.11703], Tmin=(100,'K'), Tmax=(954.26,'K')), NASAPolynomial(coeffs=[5.52249,0.00856173,-2.90743e-06,5.02353e-10,-3.44572e-14,37547.8,-5.75276], Tmin=(954.26,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.146,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), label="""C2H4(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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

species(
    label = 'C#CC[CH]C[CH2](26628)',
    structure = SMILES('C#CC[CH]C[CH2]'),
    E0 = (501.726,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,750,770,3400,2100,2175,525,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,180,725.084],'cm^-1')),
        HinderedRotor(inertia=(0.0931972,'amu*angstrom^2'), symmetry=1, barrier=(2.14279,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0932962,'amu*angstrom^2'), symmetry=1, barrier=(2.14506,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.093354,'amu*angstrom^2'), symmetry=1, barrier=(2.14639,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00575466,'amu*angstrom^2'), symmetry=1, barrier=(2.14623,'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=[1.66634,0.0540293,-5.32724e-05,3.77044e-08,-1.19833e-11,60425.1,25.1401], Tmin=(100,'K'), Tmax=(815.722,'K')), NASAPolynomial(coeffs=[5.02153,0.0352819,-1.4579e-05,2.63275e-09,-1.77672e-13,59954.1,10.1046], Tmin=(815.722,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(501.726,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(RCCJCC) + radical(RCCJ)"""),
)

species(
    label = 'C#C[CH]C[CH]C(26790)',
    structure = SMILES('C#C[CH]C[CH]C'),
    E0 = (442.678,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.77569,0.0510672,-3.46938e-05,5.46068e-09,5.49335e-12,53320.1,22.9953], Tmin=(100,'K'), Tmax=(685.545,'K')), NASAPolynomial(coeffs=[6.61868,0.0316859,-1.17087e-05,1.99559e-09,-1.30669e-13,52447.5,-0.0622367], Tmin=(685.545,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(442.678,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(RCCJC) + radical(Sec_Propargyl)"""),
)

species(
    label = '[CH]=[C]CCC=C(21178)',
    structure = SMILES('[CH]=[C]CCC=C'),
    E0 = (548.638,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1685,370,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2950,3100,1380,975,1025,1650,180,401.976],'cm^-1')),
        HinderedRotor(inertia=(0.0843235,'amu*angstrom^2'), symmetry=1, barrier=(11.3158,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.08707,'amu*angstrom^2'), symmetry=1, barrier=(11.3663,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0833072,'amu*angstrom^2'), symmetry=1, barrier=(11.3123,'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=[1.36111,0.0523806,-3.57499e-05,1.25329e-08,-1.79882e-12,66085.4,25.399], Tmin=(100,'K'), Tmax=(1603.9,'K')), NASAPolynomial(coeffs=[12.5014,0.0245975,-9.76656e-06,1.73287e-09,-1.15415e-13,62511.8,-33.6098], Tmin=(1603.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(548.638,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P) + radical(Cds_S)"""),
)

species(
    label = 'C#C[CH][CH]CC(26791)',
    structure = SMILES('[CH]=C=C[CH]CC'),
    E0 = (395.866,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.48413,0.0475263,-1.67991e-05,-9.69381e-09,6.68572e-12,47709.1,21.732], Tmin=(100,'K'), Tmax=(1009.54,'K')), NASAPolynomial(coeffs=[10.9183,0.0264937,-9.83767e-06,1.74894e-09,-1.20019e-13,44971.2,-27.9977], Tmin=(1009.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(395.866,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'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) + group(Cdd-CdsCds) + radical(Allyl_S) + radical(C=C=CJ)"""),
)

species(
    label = '[C]#CCCC[CH2](26792)',
    structure = SMILES('[C]#CCCC[CH2]'),
    E0 = (644.411,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,2175,525,294.676,2404.19,2404.21],'cm^-1')),
        HinderedRotor(inertia=(0.179032,'amu*angstrom^2'), symmetry=1, barrier=(11.0812,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.177557,'amu*angstrom^2'), symmetry=1, barrier=(11.0812,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.15834,'amu*angstrom^2'), symmetry=1, barrier=(71.9876,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.15791,'amu*angstrom^2'), symmetry=1, barrier=(71.9817,'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=[1.38278,0.0577428,-5.42574e-05,3.15703e-08,-7.79804e-12,77598.8,24.3345], Tmin=(100,'K'), Tmax=(965.03,'K')), NASAPolynomial(coeffs=[8.0338,0.0301751,-1.14081e-05,1.96934e-09,-1.29765e-13,76315.1,-7.51614], Tmin=(965.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(644.411,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(RCCJ) + radical(Acetyl)"""),
)

species(
    label = '[C]#C[CH]CCC(26793)',
    structure = SMILES('[C]#C[CH]CCC'),
    E0 = (585.375,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2175,525,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,232.594,232.594,232.594],'cm^-1')),
        HinderedRotor(inertia=(0.150219,'amu*angstrom^2'), symmetry=1, barrier=(5.767,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.07327e-05,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.82249,'amu*angstrom^2'), symmetry=1, barrier=(69.966,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.82248,'amu*angstrom^2'), symmetry=1, barrier=(69.966,'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=[1.50216,0.0557012,-4.32032e-05,1.2379e-08,2.76382e-12,70493.9,21.9751], Tmin=(100,'K'), Tmax=(740.444,'K')), NASAPolynomial(coeffs=[8.46393,0.0286578,-9.82132e-06,1.59381e-09,-1.01149e-13,69173.3,-11.4751], Tmin=(740.444,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(585.375,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Acetyl) + radical(Sec_Propargyl)"""),
)

species(
    label = '[CH2]CCC1[C]=C1(26794)',
    structure = SMILES('[CH2]CCC1[C]=C1'),
    E0 = (626.986,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.57578,0.0542384,-4.13831e-05,1.75699e-08,-3.21025e-12,75495.4,21.0975], Tmin=(100,'K'), Tmax=(1242.35,'K')), NASAPolynomial(coeffs=[8.81834,0.0309195,-1.32283e-05,2.46156e-09,-1.69996e-13,73695.8,-15.4153], Tmin=(1242.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(626.986,'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)CsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclopropene) + radical(RCCJ) + radical(cyclopropenyl-vinyl)"""),
)

species(
    label = '[C]1[CH]CCCC=1(26611)',
    structure = SMILES('[C]1[CH]CCCC=1'),
    E0 = (355.175,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.55567,0.0129963,8.44004e-05,-1.12412e-07,4.18911e-11,42786.5,15.0681], Tmin=(100,'K'), Tmax=(976.737,'K')), NASAPolynomial(coeffs=[10.7803,0.0269041,-1.00431e-05,1.93364e-09,-1.44144e-13,38909.8,-36.0378], Tmin=(976.737,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(355.175,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(332.579,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclohexene) + radical(cyclohexene-allyl) + radical(Cds_S)"""),
)

species(
    label = 'C#CC=CCC(26795)',
    structure = SMILES('C#CC=CCC'),
    E0 = (212.036,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.47526,0.0446445,-3.36463e-06,-2.63969e-08,1.2875e-11,25602.5,20.6703], Tmin=(100,'K'), Tmax=(1006.59,'K')), NASAPolynomial(coeffs=[12.8265,0.02407,-9.26421e-06,1.72384e-09,-1.22904e-13,22074.4,-40.3413], Tmin=(1006.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(212.036,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCtH) + group(Ct-Ct(Cds-Cds)) + group(Ct-CtH)"""),
)

species(
    label = 'C#CCCC=C(26796)',
    structure = SMILES('C#CCCC=C'),
    E0 = (229.803,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.51949,0.0470218,-1.64796e-05,-1.07026e-08,7.42313e-12,27734.9,21.7865], Tmin=(100,'K'), Tmax=(982.126,'K')), NASAPolynomial(coeffs=[10.8968,0.0255126,-9.10801e-06,1.58888e-09,-1.08219e-13,25088.4,-27.3805], Tmin=(982.126,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(229.803,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CtCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Ct-CtCs) + group(Ct-CtH)"""),
)

species(
    label = 'C#CC([CH2])C[CH2](26492)',
    structure = SMILES('C#CC([CH2])C[CH2]'),
    E0 = (503.225,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,2175,525,1380,1390,370,380,2900,435,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,221.884],'cm^-1')),
        HinderedRotor(inertia=(0.0133177,'amu*angstrom^2'), symmetry=1, barrier=(78.6954,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.521116,'amu*angstrom^2'), symmetry=1, barrier=(18.2056,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0198259,'amu*angstrom^2'), symmetry=1, barrier=(78.694,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.25225,'amu*angstrom^2'), symmetry=1, barrier=(78.695,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3240.36,'J/mol'), sigma=(5.84026,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=506.14 K, Pc=36.91 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.0525,0.0573626,-4.81082e-05,2.29101e-08,-4.4216e-12,60636.4,26.2771], Tmin=(100,'K'), Tmax=(1308.22,'K')), NASAPolynomial(coeffs=[11.642,0.0233257,-7.18001e-06,1.08411e-09,-6.54741e-14,58007.6,-27.1139], Tmin=(1308.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(503.225,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Isobutyl) + radical(RCCJ)"""),
)

species(
    label = 'C#CC1CCC1(26495)',
    structure = SMILES('C#CC1CCC1'),
    E0 = (251.073,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.20451,0.0212831,6.74659e-05,-1.0317e-07,4.14554e-11,30278.4,18.1419], Tmin=(100,'K'), Tmax=(941.103,'K')), NASAPolynomial(coeffs=[13.0735,0.0212537,-6.07279e-06,1.05097e-09,-7.78168e-14,26188.1,-44.4972], Tmin=(941.103,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(251.073,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CtCsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Ct-CtCs) + group(Ct-CtH) + ring(Cyclobutane)"""),
)

species(
    label = '[CH2]C[CH2](128)',
    structure = SMILES('[CH2]C[CH2]'),
    E0 = (290.499,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100],'cm^-1')),
        HinderedRotor(inertia=(0.000703322,'amu*angstrom^2'), symmetry=1, barrier=(7.98556,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0167612,'amu*angstrom^2'), symmetry=1, barrier=(29.9599,'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=[3.12863,0.0145638,1.31003e-05,-2.16419e-08,7.8594e-12,34974.2,14.113], Tmin=(100,'K'), Tmax=(1043.7,'K')), NASAPolynomial(coeffs=[5.43609,0.0169627,-6.50459e-06,1.20126e-09,-8.4342e-14,33880.3,-0.0512239], Tmin=(1043.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(290.499,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(RCCJ) + radical(RCCJ)"""),
)

species(
    label = 'C3H2(81)',
    structure = SMILES('[CH]C#C'),
    E0 = (530.398,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2175,525,750,770,3400,2100,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.621997,'amu*angstrom^2'), symmetry=1, barrier=(14.3009,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (38.048,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.6874,0.0353211,-7.31245e-05,7.03801e-08,-2.45313e-11,63833.3,8.93418], Tmin=(100,'K'), Tmax=(908.454,'K')), NASAPolynomial(coeffs=[4.78002,0.0100611,-4.92178e-06,8.868e-10,-5.66859e-14,64115.2,2.68365], Tmin=(908.454,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(530.398,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""HCCCH(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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 = '[CH]=C=CC[CH2](26618)',
    structure = SMILES('C#C[CH]C[CH2]'),
    E0 = (477.258,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,750,770,3400,2100,2175,525,3000,3100,440,815,1455,1000,3025,407.5,1350,352.5,180],'cm^-1')),
        HinderedRotor(inertia=(0.0141456,'amu*angstrom^2'), symmetry=1, barrier=(6.90141,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.94797,'amu*angstrom^2'), symmetry=1, barrier=(67.7796,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0405762,'amu*angstrom^2'), symmetry=1, barrier=(67.6916,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (66.1011,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.76795,0.0430915,-3.64272e-05,1.77221e-08,-3.47093e-12,57486.3,19.7996], Tmin=(100,'K'), Tmax=(1346.56,'K')), NASAPolynomial(coeffs=[9.46877,0.0175599,-5.02768e-06,7.11764e-10,-4.08662e-14,55653.2,-18.7496], Tmin=(1346.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(477.258,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Ct-CtCs) + group(Ct-CtH) + radical(Sec_Propargyl) + radical(RCCJ)"""),
)

species(
    label = '[CH]=[C]C1CCC1(23888)',
    structure = SMILES('[CH]=[C]C1CCC1'),
    E0 = (571.061,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3120,650,792.5,1650,1685,370,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'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=[2.07747,0.0261538,4.95694e-05,-8.06098e-08,3.19181e-11,68766.4,21.6669], Tmin=(100,'K'), Tmax=(972.354,'K')), NASAPolynomial(coeffs=[12.4099,0.0237273,-8.514e-06,1.60323e-09,-1.18337e-13,64862.4,-37.6341], Tmin=(972.354,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(571.061,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutane) + radical(Cds_S) + radical(Cds_P)"""),
)

species(
    label = '[CH2]CC[C]=C=C(26797)',
    structure = SMILES('[CH2]C#CCC[CH2]'),
    E0 = (445.274,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.51851,0.0485135,-2.72687e-05,5.38926e-09,5.06666e-13,53648.4,25.3379], Tmin=(100,'K'), Tmax=(1126.64,'K')), NASAPolynomial(coeffs=[9.65616,0.027744,-1.04301e-05,1.82414e-09,-1.22113e-13,51299.3,-17.1797], Tmin=(1126.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(445.274,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CtCsHH) + group(Cs-CsHHH) + group(Cs-CtHHH) + group(Ct-CtCs) + group(Ct-CtCs) + radical(Propargyl) + radical(RCCJ)"""),
)

species(
    label = '[CH]=C=[C]CCC(26798)',
    structure = SMILES('[CH]=C=[C]CCC'),
    E0 = (492.595,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,540,610,2055,3120,650,792.5,1650,2750,2800,2850,1350,1500,750,1050,1375,1000,1685,370,180],'cm^-1')),
        HinderedRotor(inertia=(0.422863,'amu*angstrom^2'), symmetry=1, barrier=(9.72246,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.827352,'amu*angstrom^2'), symmetry=1, barrier=(19.0225,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.425876,'amu*angstrom^2'), symmetry=1, barrier=(9.79174,'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=[1.39356,0.0556961,-4.47397e-05,2.04581e-08,-3.94974e-12,59340.7,23.6371], Tmin=(100,'K'), Tmax=(1209.47,'K')), NASAPolynomial(coeffs=[9.55563,0.0287013,-1.12593e-05,2.00288e-09,-1.34891e-13,57366.4,-17.2922], Tmin=(1209.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(492.595,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'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) + group(Cdd-CdsCds) + radical(Cds_S) + radical(C=C=CJ)"""),
)

species(
    label = '[CH2]CC=C[C]=C(26606)',
    structure = SMILES('[CH2]CC=C[C]=C'),
    E0 = (439.492,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,1685,370,2995,3025,975,1000,1300,1375,400,500,1630,1680,3000,3100,440,815,1455,1000,269.066,270.083],'cm^-1')),
        HinderedRotor(inertia=(0.297624,'amu*angstrom^2'), symmetry=1, barrier=(15.373,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.299702,'amu*angstrom^2'), symmetry=1, barrier=(15.4084,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.96582,'amu*angstrom^2'), symmetry=1, barrier=(101.897,'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=[1.28442,0.0523916,-2.77935e-05,-1.18073e-09,4.46262e-12,52962.9,23.8432], Tmin=(100,'K'), Tmax=(993.891,'K')), NASAPolynomial(coeffs=[11.9769,0.0246017,-8.85768e-06,1.54885e-09,-1.05451e-13,50084.6,-31.464], Tmin=(993.891,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(439.492,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C) + radical(RCCJ)"""),
)

species(
    label = '[CH2][C]=CCC=C(21171)',
    structure = SMILES('[CH2][C]=CCC=C'),
    E0 = (442.065,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.50576,0.0463,-1.46267e-05,-1.06408e-08,6.41677e-12,53265.3,24.339], Tmin=(100,'K'), Tmax=(1059.35,'K')), NASAPolynomial(coeffs=[11.3117,0.0263196,-1.04712e-05,1.9333e-09,-1.3516e-13,50231.2,-28.0486], Tmin=(1059.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(442.065,'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(Allyl_P) + radical(Cds_S)"""),
)

species(
    label = 'C=C=CCC=C(21174)',
    structure = SMILES('C=C=CCC=C'),
    E0 = (229.328,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (80.1277,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.58937,0.0437158,-7.05571e-06,-1.85372e-08,9.18863e-12,27676.7,22.3378], Tmin=(100,'K'), Tmax=(1040.25,'K')), NASAPolynomial(coeffs=[11.3073,0.0261864,-1.03851e-05,1.92946e-09,-1.35936e-13,24581.5,-30.0881], Tmin=(1040.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(229.328,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

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 = (453.478,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (522.706,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (631.836,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (597.847,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (595.23,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (515.104,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (626.828,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (605.357,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (673.182,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (571.417,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (791.688,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (660.467,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (769.73,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (679.414,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (513.035,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (531.725,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (542.446,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (663.16,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (461.385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (820.896,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (858.821,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (571.061,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (585.612,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (536.904,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (497.786,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (486.518,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (478.451,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['C2H4(21)', 'CH2CHCCH(26391)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['[CH]=C1[CH]CCC1(26635)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.881e+08,'s^-1'), n=1.062, Ea=(69.2285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;triplebond_intra_H;radadd_intra_cs2H] for rate rule [R6;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C#CC=CC[CH2](26788)'],
    products = ['C#C[CH]CC[CH2](26491)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.31e+08,'cm^3/(mol*s)'), n=1.64, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2560 used for Cds-CsH_Cds-CtH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CtH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)', 'C#C[CH]CC=C(26789)'],
    products = ['C#C[CH]CC[CH2](26491)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.01e+08,'cm^3/(mol*s)'), n=1.6, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 10 used for Cds-CsH_Cds-HH;HJ
Exact match found for rate rule [Cds-CsH_Cds-HH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C2H4(T)(94)', 'CH2CHCCH(26391)'],
    products = ['C#C[CH]CC[CH2](26491)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.0264797,'m^3/(mol*s)'), n=2.333, Ea=(2.89605,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-CtH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C2H4(21)', '[CH]=[C]C=C(4699)'],
    products = ['C#C[CH]CC[CH2](26491)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00310016,'m^3/(mol*s)'), n=2.49247, Ea=(21.458,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-HH_Cds-HH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C#CC[CH]C[CH2](26628)'],
    products = ['C#C[CH]CC[CH2](26491)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.682e+10,'s^-1'), n=0.35, Ea=(125.102,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['C#C[CH]C[CH]C(26790)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(718000,'s^-1'), n=2.05, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""From training reaction 147 used for R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH]=[C]CCC=C(21178)'],
    products = ['C#C[CH]CC[CH2](26491)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.29711e+07,'s^-1'), n=1.52333, Ea=(124.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;Y_rad_out;Cs_H_out_H/OneDe] for rate rule [R3H_SS_Cs;Y_rad_out;Cs_H_out_H/Ct]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['C#C[CH][CH]CC(26791)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(166690,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[C]#CCCC[CH2](26792)'],
    products = ['C#C[CH]CC[CH2](26491)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.47715e+10,'s^-1'), n=0.8, Ea=(147.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_MS;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R3H_TS;Ct_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.73205080757
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[C]#C[CH]CCC(26793)'],
    products = ['C#C[CH]CC[CH2](26491)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(3.31883e+06,'s^-1'), n=1.02765, Ea=(75.0925,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;Y_rad_out;Cs_H_out_2H] for rate rule [R6HJ_2;Ct_rad_out;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C2H4(T)(94)', '[CH]=[C]C=C(4699)'],
    products = ['C#C[CH]CC[CH2](26491)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.49215e+07,'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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['[CH2]CCC1[C]=C1(26794)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R3_T;triplebond_intra_H;radadd_intra_cs] for rate rule [R3_T;triplebond_intra_H;radadd_intra_csHCs]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['[C]1[CH]CCCC=1(26611)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(2.33254e+09,'s^-1'), n=0.487896, Ea=(59.5573,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6_linear;multiplebond_intra;radadd_intra_cs2H] + [R6_linear;triplebond_intra_H;radadd_intra] for rate rule [R6_linear;triplebond_intra_H;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['C#CC=CCC(26795)'],
    transitionState = 'TS16',
    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 = 'reaction17',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['C#CCCC=C(26796)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(5.2748e+09,'s^-1'), n=0.37, Ea=(88.9686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C#CC([CH2])C[CH2](26492)'],
    products = ['C#C[CH]CC[CH2](26491)'],
    transitionState = 'TS18',
    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 = 'reaction19',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['C#CC1CCC1(26495)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_H/OneDe;Cpri_rad_out_2H] + [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/OneDe;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C[CH2](128)', 'C3H2(81)'],
    products = ['C#C[CH]CC[CH2](26491)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(4.26928e+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/Cs;Birad]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction21',
    reactants = ['CH2(19)', '[CH]=C=CC[CH2](26618)'],
    products = ['C#C[CH]CC[CH2](26491)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['[CH]=[C]C1CCC1(23888)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.20551e+07,'s^-1'), n=1.225, Ea=(117.583,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5_SS_D;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic
Ea raised from 113.8 to 117.6 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction23',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['[CH2]CC[C]=C=C(26797)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(443913,'s^-1'), n=2.07262, Ea=(132.134,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_singleH;Cd_H_out_singleNd] + [R3H;Cd_rad_out;Cd_H_out_singleNd] + [R3H;Cd_rad_out_singleH;XH_out] for rate rule [R3H;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH]=C=[C]CCC(26798)'],
    products = ['C#C[CH]CC[CH2](26491)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out] for rate rule [R4H_SSS;Cd_rad_out_double;Cs_H_out_2H]
Euclidian distance = 1.73205080757
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['[CH2]CC=C[C]=C(26606)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H;Cd_rad_out_singleH;Cs_H_out_1H] for rate rule [R4H_MMS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['[CH2][C]=CCC=C(21171)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(272000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H;Cd_rad_out_singleH;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C#C[CH]CC[CH2](26491)'],
    products = ['C=C=CCC=C(21174)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radExo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

network(
    label = '4458',
    isomers = [
        'C#C[CH]CC[CH2](26491)',
    ],
    reactants = [
        ('C2H4(21)', 'CH2CHCCH(26391)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '4458',
    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,
)

