species(
    label = '[CH2]C(C)C([O])=O(929)',
    structure = SMILES('[CH2]C(C)C([O])=O'),
    E0 = (-62.3345,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,180,739.862,739.874,739.876],'cm^-1')),
        HinderedRotor(inertia=(0.00594471,'amu*angstrom^2'), symmetry=1, barrier=(2.30921,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00594351,'amu*angstrom^2'), symmetry=1, barrier=(2.30876,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.100426,'amu*angstrom^2'), symmetry=1, barrier=(2.30899,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.83726,0.0532436,-6.76164e-05,6.27682e-08,-2.48209e-11,-7424.74,21.086], Tmin=(100,'K'), Tmax=(773.357,'K')), NASAPolynomial(coeffs=[2.84218,0.0379816,-1.84936e-05,3.59455e-09,-2.52304e-13,-7279.21,18.442], Tmin=(773.357,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-62.3345,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CJC(C)C=O) + radical(CCOJ)"""),
)

species(
    label = 'CO2(13)',
    structure = SMILES('O=C=O'),
    E0 = (-403.131,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([459.166,1086.67,1086.68,2300.05],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1622.99,'J/mol'), sigma=(3.941,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.2779,0.00275783,7.12787e-06,-1.07855e-08,4.14228e-12,-48475.6,5.97856], Tmin=(100,'K'), Tmax=(988.185,'K')), NASAPolynomial(coeffs=[4.55071,0.00290728,-1.14643e-06,2.25798e-10,-1.69526e-14,-48986,-1.45662], Tmin=(988.185,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-403.131,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(62.3585,'J/(mol*K)'), label="""CO2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C3H6(72)',
    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=[3.31912,0.00817959,3.34736e-05,-4.36194e-08,1.58213e-11,749.325,9.54025], Tmin=(100,'K'), Tmax=(983.754,'K')), NASAPolynomial(coeffs=[5.36755,0.0170743,-6.35108e-06,1.1662e-09,-8.2762e-14,-487.138,-4.54468], 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 = 'CC1CC1([O])[O](2493)',
    structure = SMILES('CC1CC1([O])[O]'),
    E0 = (88.5939,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.22192,0.0311386,6.91356e-06,-2.3863e-08,9.1445e-12,10726.1,19.2983], Tmin=(100,'K'), Tmax=(1102.61,'K')), NASAPolynomial(coeffs=[8.54983,0.0263863,-1.13857e-05,2.17449e-09,-1.54032e-13,8224.04,-16.8663], Tmin=(1102.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(88.5939,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(278.535,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-CsHHH) + ring(Cyclopropane) + radical(CC(C)(O)OJ) + radical(CC(C)(O)OJ)"""),
)

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=C(C)C([O])=O(2494)',
    structure = SMILES('C=C(C)C([O])=O'),
    E0 = (-71.4828,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,180,180,180,2042.91,2044.87,2048.62],'cm^-1')),
        HinderedRotor(inertia=(0.144103,'amu*angstrom^2'), symmetry=1, barrier=(3.31321,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.142082,'amu*angstrom^2'), symmetry=1, barrier=(3.26676,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.21603,0.0487531,-7.96141e-05,8.70678e-08,-3.62215e-11,-8542.47,19.892], Tmin=(100,'K'), Tmax=(820.285,'K')), NASAPolynomial(coeffs=[-0.730197,0.0396882,-2.01899e-05,3.9487e-09,-2.75881e-13,-7270.8,38.3274], Tmin=(820.285,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-71.4828,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-Cds)HHH) + group(Cd-CdCs(CO)) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH) + radical(CCOJ)"""),
)

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

species(
    label = 'tSPC_1553(806)',
    structure = SMILES('C=CC([O])=O'),
    E0 = (-95.7795,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,519.883,519.884,519.886,519.889,519.893,519.897],'cm^-1')),
        HinderedRotor(inertia=(0.000623705,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0547,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.66944,0.0212367,8.85353e-06,-2.77913e-08,1.22625e-11,-11464.5,15.0665], Tmin=(100,'K'), Tmax=(983.401,'K')), NASAPolynomial(coeffs=[10.0894,0.0103164,-3.86785e-06,7.48921e-10,-5.61021e-14,-13855.2,-25.3414], Tmin=(983.401,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-95.7795,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(178.761,'J/(mol*K)'), label="""tSPC_1553""", comment="""Thermo library: CBS_QB3_1dHR"""),
)

species(
    label = '[O][C]=O(669)',
    structure = SMILES('[O][C]=O'),
    E0 = (31.9507,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0095,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.90478,-0.000175995,8.15126e-06,-1.13656e-08,4.4768e-12,3848.25,8.04855], Tmin=(100,'K'), Tmax=(975.388,'K')), NASAPolynomial(coeffs=[5.59398,-0.00122084,7.11747e-07,-9.7712e-11,3.97995e-15,3238.91,-1.49318], Tmin=(975.388,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.9507,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(OJC=O) + radical((O)CJOH)"""),
)

species(
    label = 'C3H6(T)(143)',
    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=(0.238389,'amu*angstrom^2'), symmetry=1, barrier=(5.48103,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00909639,'amu*angstrom^2'), symmetry=1, barrier=(22.1005,'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=[2.93778,0.0190991,4.26842e-06,-1.44873e-08,5.74941e-12,34303.2,12.9695], Tmin=(100,'K'), Tmax=(1046.81,'K')), NASAPolynomial(coeffs=[5.93909,0.0171892,-6.69152e-06,1.21546e-09,-8.39795e-14,33151.2,-4.14888], Tmin=(1046.81,'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 = 'C[C](C)C([O])=O(2495)',
    structure = SMILES('C[C](C)C([O])=O'),
    E0 = (-120.271,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,360,370,350,637.343,637.948,638.429,639.241,639.359,639.444],'cm^-1')),
        HinderedRotor(inertia=(0.0109962,'amu*angstrom^2'), symmetry=1, barrier=(3.17444,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0111927,'amu*angstrom^2'), symmetry=1, barrier=(3.23376,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0109287,'amu*angstrom^2'), symmetry=1, barrier=(3.1517,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.55151,0.0343151,-1.03975e-05,-1.59703e-09,8.41603e-13,-14415.4,19.086], Tmin=(100,'K'), Tmax=(1779.58,'K')), NASAPolynomial(coeffs=[11.3407,0.0250025,-1.13505e-05,2.05756e-09,-1.35061e-13,-19197.2,-33.0286], Tmin=(1779.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-120.271,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCJ(C)CO) + radical(CCOJ)"""),
)

species(
    label = '[CH2][C](C)C(=O)O(2496)',
    structure = SMILES('[CH2][C](C)C(=O)O'),
    E0 = (-135.466,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.99345,0.0464207,-3.33541e-05,1.27979e-08,-2.12783e-12,-16222.7,21.244], Tmin=(100,'K'), Tmax=(1324.56,'K')), NASAPolynomial(coeffs=[8.02523,0.0282052,-1.27258e-05,2.41526e-09,-1.68176e-13,-17820.6,-9.55117], Tmin=(1324.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-135.466,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCJ(C)CO) + radical(CJC(C)C=O)"""),
)

species(
    label = '[CH2]C([CH2])C(=O)O(2497)',
    structure = SMILES('[CH2]C([CH2])C(=O)O'),
    E0 = (-77.5289,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.23765,0.0653403,-8.81943e-05,7.06141e-08,-2.34064e-11,-9229.44,22.7337], Tmin=(100,'K'), Tmax=(765.046,'K')), NASAPolynomial(coeffs=[7.8184,0.0291354,-1.36839e-05,2.61356e-09,-1.81591e-13,-10183.7,-6.9083], Tmin=(765.046,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-77.5289,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CJC(C)C=O) + radical(CJC(C)C=O)"""),
)

species(
    label = '[CH2]C(C)[C]1OO1(2498)',
    structure = SMILES('[CH2]C(C)[C]1OO1'),
    E0 = (291.136,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.76719,0.0361381,1.63127e-05,-5.68945e-08,2.81797e-11,35108.1,23.2222], Tmin=(100,'K'), Tmax=(895.122,'K')), NASAPolynomial(coeffs=[15.2634,0.0111117,-8.76142e-07,-5.62804e-11,6.30955e-15,31278.4,-48.2899], Tmin=(895.122,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(291.136,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(dioxirane) + radical(Cs_P) + radical(Isobutyl)"""),
)

species(
    label = 'CC1CO[C]1[O](2499)',
    structure = SMILES('CC1CO[C]1[O]'),
    E0 = (101.579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.39625,0.0283736,1.68674e-05,-4.06001e-08,1.83435e-11,12281.4,19.9038], Tmin=(100,'K'), Tmax=(888.745,'K')), NASAPolynomial(coeffs=[7.60269,0.0237241,-6.98714e-06,1.07399e-09,-6.852e-14,10614.1,-8.77362], Tmin=(888.745,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(101.579,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(278.535,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane) + radical(Cs_P) + radical(CCOJ)"""),
)

species(
    label = 'C=C(C)C(=O)O(925)',
    structure = SMILES('C=C(C)C(=O)O'),
    E0 = (-297.188,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.92122,0.0506509,-6.41085e-05,5.75086e-08,-2.21016e-11,-35673.4,20.7866], Tmin=(100,'K'), Tmax=(766.042,'K')), NASAPolynomial(coeffs=[3.75245,0.0336436,-1.62272e-05,3.15111e-09,-2.21289e-13,-35735.5,13.8659], Tmin=(766.042,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-297.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-Cds)HHH) + group(Cd-CdCs(CO)) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH)"""),
)

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

species(
    label = '[CH2]CC([O])=O(787)',
    structure = SMILES('[CH2]CC([O])=O'),
    E0 = (-31.7153,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,180,908.567,908.931,909.181,909.348,909.788],'cm^-1')),
        HinderedRotor(inertia=(0.103424,'amu*angstrom^2'), symmetry=1, barrier=(2.37793,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.102752,'amu*angstrom^2'), symmetry=1, barrier=(2.36247,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (72.0627,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3897.47,'J/mol'), sigma=(5.9594,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=608.78 K, Pc=41.78 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.6202,0.0355636,-4.74766e-05,4.96288e-08,-2.11798e-11,-3769.91,16.45], Tmin=(100,'K'), Tmax=(787.635,'K')), NASAPolynomial(coeffs=[1.19053,0.0307635,-1.53662e-05,3.00889e-09,-2.11621e-13,-3170.59,25.3809], Tmin=(787.635,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-31.7153,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCOJ) + radical(CJCC=O)"""),
)

species(
    label = 'CC[CH]C([O])=O(2500)',
    structure = SMILES('CCC=C([O])[O]'),
    E0 = (-99.5259,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.45968,0.0487831,-3.32284e-05,8.45923e-09,1.32071e-13,-11872.8,21.6665], Tmin=(100,'K'), Tmax=(1120.9,'K')), NASAPolynomial(coeffs=[12.4208,0.0197755,-7.9368e-06,1.46183e-09,-1.0159e-13,-14965,-35.2982], Tmin=(1120.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-99.5259,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) + radical(C=COJ) + radical(C=COJ)"""),
)

species(
    label = 'C[CH]CC([O])=O(928)',
    structure = SMILES('C[CH]CC([O])=O'),
    E0 = (-67.1826,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.76998,0.0344919,-1.27638e-05,4.31799e-10,3.35012e-13,-8042.72,20.0272], Tmin=(100,'K'), Tmax=(2034.82,'K')), NASAPolynomial(coeffs=[15.1596,0.0199348,-9.25563e-06,1.64888e-09,-1.05264e-13,-15113.3,-53.5318], Tmin=(2034.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-67.1826,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCOJ) + radical(CCJCC=O)"""),
)

species(
    label = 'CC1COC1=O(2488)',
    structure = SMILES('CC1COC1=O'),
    E0 = (-326.006,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.70976,0.0122385,7.36248e-05,-1.0569e-07,4.26254e-11,-39148,17.5505], Tmin=(100,'K'), Tmax=(914.161,'K')), NASAPolynomial(coeffs=[10.9582,0.0177608,-3.71913e-06,5.10301e-10,-3.57872e-14,-42394.9,-31.0137], Tmin=(914.161,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-326.006,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(278.535,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + ring(Beta-Propiolactone)"""),
)

species(
    label = '[CH2]C=C([O])OC(2501)',
    structure = SMILES('[CH2]C=C([O])OC'),
    E0 = (-48.1597,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3000,3100,440,815,1455,1000,3010,987.5,1337.5,450,1655,196.216,527.199,527.343],'cm^-1')),
        HinderedRotor(inertia=(0.0931065,'amu*angstrom^2'), symmetry=1, barrier=(18.4076,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0932692,'amu*angstrom^2'), symmetry=1, barrier=(18.4069,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.800578,'amu*angstrom^2'), symmetry=1, barrier=(18.4069,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.21297,0.0527962,-3.45298e-05,2.46393e-09,4.01484e-12,-5684.42,20.1409], Tmin=(100,'K'), Tmax=(998.421,'K')), NASAPolynomial(coeffs=[14.7874,0.0160807,-5.91355e-06,1.08029e-09,-7.67232e-14,-9275.64,-49.7365], Tmin=(998.421,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-48.1597,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) + radical(C=COJ) + radical(Allyl_P)"""),
)

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

species(
    label = 'C[CH]C([O])=O(2125)',
    structure = SMILES('CC=C([O])[O]'),
    E0 = (-76.8804,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,291.771,292.006],'cm^-1')),
        HinderedRotor(inertia=(0.235844,'amu*angstrom^2'), symmetry=1, barrier=(14.259,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (72.0627,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13898,0.0365285,-2.93484e-05,1.19926e-08,-1.96554e-12,-9175.97,16.3174], Tmin=(100,'K'), Tmax=(1450.68,'K')), NASAPolynomial(coeffs=[10.5535,0.013327,-5.35822e-06,9.67879e-10,-6.56299e-14,-11617.4,-27.4085], Tmin=(1450.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-76.8804,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) + radical(C=COJ) + radical(C=COJ)"""),
)

species(
    label = 'O(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C(C)[C]=O(2502)',
    structure = SMILES('[CH2]C(C)[C]=O'),
    E0 = (136.335,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000],'cm^-1')),
        HinderedRotor(inertia=(0.0935288,'amu*angstrom^2'), symmetry=1, barrier=(8.48904,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0939594,'amu*angstrom^2'), symmetry=1, barrier=(8.50217,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0941362,'amu*angstrom^2'), symmetry=1, barrier=(8.50123,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (70.0898,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.1249,0.0431167,-3.86263e-05,2.03171e-08,-4.6145e-12,16463.3,19.7425], Tmin=(100,'K'), Tmax=(1025.02,'K')), NASAPolynomial(coeffs=[7.06839,0.0238253,-1.03952e-05,1.95561e-09,-1.36146e-13,15449.9,-4.22916], Tmin=(1025.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(136.335,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJC(C)C=O) + radical(CC(C)CJ=O)"""),
)

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 = (-62.3345,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (88.5939,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (151.129,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (64.9315,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (57.5878,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-62.3345,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (83.0707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (48.71,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (6.15112,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (316.816,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (291.136,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (101.579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (1.06568,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (388.147,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (132.431,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (60.4157,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-54.0502,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (265.64,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (304.683,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (379.34,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(C)C([O])=O(929)'],
    products = ['CO2(13)', 'C3H6(72)'],
    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 = ['[CH2]C(C)C([O])=O(929)'],
    products = ['CC1CC1([O])[O](2493)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.34238e+09,'s^-1'), n=0.889391, Ea=(150.928,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_cs2H] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic
Ea raised from 147.9 to 150.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C=C(C)C([O])=O(2494)'],
    products = ['[CH2]C(C)C([O])=O(929)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(72.3521,'m^3/(mol*s)'), n=1.66655, Ea=(10.8198,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-OneDeCs_Cds;HJ] for rate rule [Cds-COCs_Cds;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH3(17)', 'tSPC_1553(806)'],
    products = ['[CH2]C(C)C([O])=O(929)'],
    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 template [Cds-OneDeH_Cds;CsJ-HHH] for rate rule [Cds-COH_Cds;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['C3H6(72)', '[O][C]=O(669)'],
    products = ['[CH2]C(C)C([O])=O(929)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.00168615,'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
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C3H6(T)(143)', 'CO2(13)'],
    products = ['[CH2]C(C)C([O])=O(929)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(55.9316,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;CJ] for rate rule [CO2;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond
Ea raised from 54.2 to 55.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction7',
    reactants = ['C[C](C)C([O])=O(2495)'],
    products = ['[CH2]C(C)C([O])=O(929)'],
    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 = ['[CH2]C(C)C([O])=O(929)'],
    products = ['[CH2][C](C)C(=O)O(2496)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.99823e+07,'s^-1'), n=1.57622, Ea=(111.045,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS;O_rad_out;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C([CH2])C(=O)O(2497)'],
    products = ['[CH2]C(C)C([O])=O(929)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.72e-08,'s^-1'), n=5.55, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 340 used for R4H_SSS;C_rad_out_2H;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_2H;O_H_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C3H6(T)(143)', '[O][C]=O(669)'],
    products = ['[CH2]C(C)C([O])=O(929)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2]C(C)C([O])=O(929)'],
    products = ['[CH2]C(C)[C]1OO1(2498)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.55936e+11,'s^-1'), n=0.551275, Ea=(353.47,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic
Ea raised from 351.6 to 353.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]C(C)C([O])=O(929)'],
    products = ['CC1CO[C]1[O](2499)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(6.54148e+08,'s^-1'), n=0.924088, Ea=(163.914,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_cs2H] for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic
Ea raised from 160.7 to 163.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C(C)C([O])=O(929)'],
    products = ['C=C(C)C(=O)O(925)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.4874e+09,'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
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CH2(S)(23)', '[CH2]CC([O])=O(787)'],
    products = ['[CH2]C(C)C([O])=O(929)'],
    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 = ['[CH2]C(C)C([O])=O(929)'],
    products = ['CC[CH]C([O])=O(2500)'],
    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 = ['[CH2]C(C)C([O])=O(929)'],
    products = ['C[CH]CC([O])=O(928)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(8.889e+11,'s^-1'), n=0.232, Ea=(122.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;CO] for rate rule [cCs(-HC)CJ;CsJ-HH;CO]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]C(C)C([O])=O(929)'],
    products = ['CC1COC1=O(2488)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(3.24e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_2H;Opri_rad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]C=C([O])OC(2501)'],
    products = ['[CH2]C(C)C([O])=O(929)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction19',
    reactants = ['CH2(19)', 'C[CH]C([O])=O(2125)'],
    products = ['[CH2]C(C)C([O])=O(929)'],
    transitionState = 'TS19',
    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/H/OneDeC;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction20',
    reactants = ['O(4)', '[CH2]C(C)[C]=O(2502)'],
    products = ['[CH2]C(C)C([O])=O(929)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [CO_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '473',
    isomers = [
        '[CH2]C(C)C([O])=O(929)',
    ],
    reactants = [
        ('CO2(13)', 'C3H6(72)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '473',
    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,
)

