species(
    label = '[CH2]C(O)C([O])=O(839)',
    structure = SMILES('[CH2]C(O)C([O])=O'),
    E0 = (-201.597,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,562.835,562.885,562.96,562.974,563.061,563.094],'cm^-1')),
        HinderedRotor(inertia=(0.000532258,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000531727,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000531766,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.17865,0.038227,-2.55728e-05,8.11451e-09,-1.03525e-12,-24179.9,22.8563], Tmin=(100,'K'), Tmax=(1774.61,'K')), NASAPolynomial(coeffs=[11.4446,0.0173412,-7.91885e-06,1.48242e-09,-1.00943e-13,-27468.5,-27.1614], Tmin=(1774.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-201.597,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCOJ) + radical(CJCO)"""),
)

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 = 'CH2CHOH(42)',
    structure = SMILES('C=CO'),
    E0 = (-138.725,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1277.5,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(1.72808,'amu*angstrom^2'), symmetry=1, barrier=(39.7321,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.11,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.28758,0.0197013,1.96383e-06,-1.9439e-08,1.02617e-11,-16537.3,14.1333], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[7.49818,0.0103957,-3.66891e-06,5.85206e-10,-3.47374e-14,-18164.3,-13.8388], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-138.725,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH2CHOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[O]C1([O])CC1O(5067)',
    structure = SMILES('[O]C1([O])CC1O'),
    E0 = (-51.0548,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09419,0.0365742,-2.31003e-05,6.89118e-09,-8.13492e-13,-6067.28,20.1691], Tmin=(100,'K'), Tmax=(1957.95,'K')), NASAPolynomial(coeffs=[13.0204,0.0142522,-5.99911e-06,1.06829e-09,-6.99909e-14,-10345.8,-39.8846], Tmin=(1957.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-51.0548,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + 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(O)C([O])=O(5068)',
    structure = SMILES('C=C(O)C([O])=O'),
    E0 = (-234.697,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3615,1277.5,1000,2950,3100,1380,975,1025,1650,275.418,275.424,275.424,275.443,501.438,4000],'cm^-1')),
        HinderedRotor(inertia=(0.535199,'amu*angstrom^2'), symmetry=1, barrier=(28.8118,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00253757,'amu*angstrom^2'), symmetry=1, barrier=(28.8117,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0541,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.80645,0.0521967,-7.7646e-05,6.43478e-08,-2.15704e-11,-28152.2,18.6822], Tmin=(100,'K'), Tmax=(767.676,'K')), NASAPolynomial(coeffs=[7.7397,0.0193101,-9.53579e-06,1.85467e-09,-1.29813e-13,-29005.1,-7.99533], Tmin=(767.676,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-234.697,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH) + radical(CCOJ)"""),
)

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 = '[CH2][CH]O(284)',
    structure = SMILES('[CH2][CH]O'),
    E0 = (143.484,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,3000,3100,440,815,1455,1000],'cm^-1')),
        HinderedRotor(inertia=(0.217851,'amu*angstrom^2'), symmetry=1, barrier=(5.00882,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0197382,'amu*angstrom^2'), symmetry=1, barrier=(14.867,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.84769,0.0229973,-1.85068e-05,7.77211e-09,-1.30725e-12,17300.5,13.0245], Tmin=(100,'K'), Tmax=(1418.34,'K')), NASAPolynomial(coeffs=[7.97636,0.00853337,-3.21015e-06,5.82141e-10,-3.99268e-14,15845.7,-13.5107], Tmin=(1418.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.484,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CJCO) + radical(CCsJOH)"""),
)

species(
    label = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, 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=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

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 = 'C[C](O)C([O])=O(4295)',
    structure = SMILES('CC(O)=C([O])[O]'),
    E0 = (-291.439,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.84289,0.0587814,-6.44922e-05,3.35498e-08,-6.56381e-12,-34929.2,21.024], Tmin=(100,'K'), Tmax=(1381.58,'K')), NASAPolynomial(coeffs=[17.4516,0.00541051,-8.09022e-07,5.15271e-11,-1.24385e-15,-39014.1,-62.6467], Tmin=(1381.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-291.439,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsCs) + radical(C=COJ) + radical(C=COJ)"""),
)

species(
    label = 'CC([O])C([O])=O(815)',
    structure = SMILES('CC([O])C([O])=O'),
    E0 = (-169.453,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,180,180,1238,1239.1,1239.84,1239.86,1240.09],'cm^-1')),
        HinderedRotor(inertia=(0.0489393,'amu*angstrom^2'), symmetry=1, barrier=(53.1653,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.29058,'amu*angstrom^2'), symmetry=1, barrier=(6.68101,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4448.08,'J/mol'), sigma=(6.66048,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=694.78 K, Pc=34.16 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.44194,0.0313892,-1.30656e-05,3.61292e-10,5.90307e-13,-20322.1,22.0774], Tmin=(100,'K'), Tmax=(1554.41,'K')), NASAPolynomial(coeffs=[9.8611,0.0197095,-8.94746e-06,1.6628e-09,-1.12404e-13,-23524,-19.8687], Tmin=(1554.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-169.453,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CCOJ) + radical(C=OCOJ)"""),
)

species(
    label = '[CH2][C](O)C(=O)O(5069)',
    structure = SMILES('[CH2]C(O)=C([O])O'),
    E0 = (-273.985,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.039495,0.0706211,-8.6885e-05,4.79943e-08,-9.59869e-12,-32796,23.1783], Tmin=(100,'K'), Tmax=(1450.2,'K')), NASAPolynomial(coeffs=[21.0347,-0.00229904,4.0652e-06,-9.53477e-10,6.98371e-14,-37307,-80.4732], Tmin=(1450.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-273.985,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsCs) + radical(C=C(O)CJ) + radical(C=COJ)"""),
)

species(
    label = '[CH2]C([O])C(=O)O(4297)',
    structure = SMILES('[CH2]C([O])C(=O)O'),
    E0 = (-183.569,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,180,961.387,961.396,961.401,961.409,961.435],'cm^-1')),
        HinderedRotor(inertia=(0.216957,'amu*angstrom^2'), symmetry=1, barrier=(4.98827,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.216948,'amu*angstrom^2'), symmetry=1, barrier=(4.98806,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0557163,'amu*angstrom^2'), symmetry=1, barrier=(36.5445,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.86915,0.040347,-2.56751e-05,3.41792e-09,1.69929e-12,-21996,24.5772], Tmin=(100,'K'), Tmax=(1070.98,'K')), NASAPolynomial(coeffs=[11.6769,0.0150617,-6.15151e-06,1.1566e-09,-8.19191e-14,-24747.4,-26.4498], Tmin=(1070.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-183.569,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(C=OCOJ)"""),
)

species(
    label = '[CH2]C(O)[C]1OO1(5070)',
    structure = SMILES('[CH2]C(O)[C]1OO1'),
    E0 = (157.994,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.64028,0.0549786,-5.62497e-05,2.74411e-08,-4.90255e-12,19139.5,26.5222], Tmin=(100,'K'), Tmax=(1646.1,'K')), NASAPolynomial(coeffs=[15.9273,0.00513221,7.44585e-07,-3.28119e-10,2.66665e-14,15827.3,-49.6218], Tmin=(1646.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.994,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(dioxirane) + radical(Cs_P) + radical(CJCO)"""),
)

species(
    label = '[O][C]1OCC1O(5071)',
    structure = SMILES('[O][C]1OCC1O'),
    E0 = (-38.0694,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.92384,0.0381925,-2.99185e-05,1.39022e-08,-2.5859e-12,-4497.56,21.9889], Tmin=(100,'K'), Tmax=(1498.42,'K')), NASAPolynomial(coeffs=[8.19984,0.0170201,-4.30036e-06,5.36264e-10,-2.75427e-14,-5882.32,-9.172], Tmin=(1498.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-38.0694,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(Oxetane) + radical(CCOJ) + radical(Cs_P)"""),
)

species(
    label = 'C=C(O)C(=O)O(836)',
    structure = SMILES('C=C(O)C(=O)O'),
    E0 = (-460.402,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.44553,0.0549228,-6.51766e-05,3.86823e-08,-8.95087e-12,-55280.4,19.81], Tmin=(100,'K'), Tmax=(1062.22,'K')), NASAPolynomial(coeffs=[12.7607,0.0123144,-5.00912e-06,9.21092e-10,-6.37645e-14,-57684.3,-35.4625], Tmin=(1062.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-460.402,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-Cds)O2s) + group(Cds-CdsHH)"""),
)

species(
    label = '[O]C(=O)C[CH]O(838)',
    structure = SMILES('[O]C(=O)C[CH]O'),
    E0 = (-222.834,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.79361,0.0586491,-0.000103423,1.0459e-07,-4.00223e-11,-26731.1,21.0364], Tmin=(100,'K'), Tmax=(844.483,'K')), NASAPolynomial(coeffs=[2.07793,0.0336728,-1.70878e-05,3.29937e-09,-2.27475e-13,-25936.5,24.7015], Tmin=(844.483,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-222.834,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'O=C1OCC1O(5066)',
    structure = SMILES('O=C1OCC1O'),
    E0 = (-466.346,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.94349,0.00188351,9.91851e-05,-1.38816e-07,5.6537e-11,-56030.5,19.4191], Tmin=(100,'K'), Tmax=(908.49,'K')), NASAPolynomial(coeffs=[14.7629,0.00521885,2.24882e-06,-5.89478e-10,3.70381e-14,-60463.3,-49.0453], Tmin=(908.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-466.346,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) + ring(Beta-Propiolactone)"""),
)

species(
    label = '[CH2]C=C([O])OO(5072)',
    structure = SMILES('[CH2][CH]C(=O)OO'),
    E0 = (-59.6793,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,200,800,1066.67,1333.33,1600],'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 = (88.0621,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.63993,0.0427904,-1.98913e-05,-9.274e-09,7.57302e-12,-7084.72,25.2245], Tmin=(100,'K'), Tmax=(995.943,'K')), NASAPolynomial(coeffs=[14.1051,0.0127923,-4.93155e-06,9.41496e-10,-6.91848e-14,-10562.8,-39.8579], Tmin=(995.943,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-59.6793,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(216.176,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CJCC=O) + radical(CCJCO)"""),
)

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 = '[O]C(=O)[CH]O(3578)',
    structure = SMILES('[O]C([O])=CO'),
    E0 = (-249.647,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,3615,1277.5,1000,3010,987.5,1337.5,450,1655,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.31588,'amu*angstrom^2'), symmetry=1, barrier=(30.2547,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0355,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.641382,0.0495139,-5.7163e-05,2.85304e-08,-5.01905e-12,-29883.6,19.7649], Tmin=(100,'K'), Tmax=(1733.83,'K')), NASAPolynomial(coeffs=[16.4062,-0.00425536,4.40749e-06,-9.31551e-10,6.35968e-14,-32735,-57.4255], Tmin=(1733.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-249.647,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + 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(O)[C]=O(5073)',
    structure = SMILES('[CH2]C(O)[C]=O'),
    E0 = (-1.65507,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435],'cm^-1')),
        HinderedRotor(inertia=(0.000963979,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0870386,'amu*angstrom^2'), symmetry=1, barrier=(10.8786,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0866782,'amu*angstrom^2'), symmetry=1, barrier=(10.886,'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=[2.11161,0.0352927,-2.14465e-05,-2.69551e-09,5.07736e-12,-125.406,22.4352], Tmin=(100,'K'), Tmax=(953.662,'K')), NASAPolynomial(coeffs=[12.0743,0.00838291,-2.52112e-06,4.32876e-10,-3.10493e-14,-2702.15,-28.7035], Tmin=(953.662,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-1.65507,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(195.39,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJCO) + radical(CCCJ=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 = (-201.597,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-51.0548,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-13.4498,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-98.0572,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-201.597,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-62.2236,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-103.13,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-30.7749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-90.5524,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-77.9276,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (175.435,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (159.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-38.0694,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-138.197,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-78.8467,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-193.313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (254.121,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (131.916,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (241.35,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(O)C([O])=O(839)'],
    products = ['CO2(13)', 'CH2CHOH(42)'],
    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(O)C([O])=O(839)'],
    products = ['[O]C1([O])CC1O(5067)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.34238e+09,'s^-1'), n=0.889391, Ea=(150.542,'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 149.9 to 150.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'C=C(O)C([O])=O(5068)'],
    products = ['[CH2]C(O)C([O])=O(839)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(87.5179,'m^3/(mol*s)'), n=1.66467, Ea=(9.4546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-OneDe_Cds;HJ] for rate rule [Cds-COOs_Cds;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH2CHOH(42)', '[O][C]=O(669)'],
    products = ['[CH2]C(O)C([O])=O(839)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.30847,'m^3/(mol*s)'), n=2.06429, Ea=(8.71744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds_Cds;CJ] + [Cds-OsH_Cds;YJ] for rate rule [Cds-OsH_Cds;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH2][CH]O(284)', 'CO2(13)'],
    products = ['[CH2]C(O)C([O])=O(839)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(58.0505,'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 58.1 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction6',
    reactants = ['OH(5)', 'tSPC_1553(806)'],
    products = ['[CH2]C(O)C([O])=O(839)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(6.165e+08,'cm^3/(mol*s)'), n=1.533, Ea=(5.18398,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-COH_Cds;YJ] for rate rule [Cds-COH_Cds;OJ_pri]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]C(O)C([O])=O(839)'],
    products = ['C[C](O)C([O])=O(4295)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(58.4615,'s^-1'), n=3.15787, Ea=(98.4673,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_noH]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['CC([O])C([O])=O(815)'],
    products = ['[CH2]C(O)C([O])=O(839)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(62433.6,'s^-1'), n=2.54422, Ea=(138.678,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_2H] + [R3H_SS_Cs;O_rad_out;Cs_H_out] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C(O)C([O])=O(839)'],
    products = ['[CH2][C](O)C(=O)O(5069)'],
    transitionState = 'TS9',
    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 = 'reaction10',
    reactants = ['[CH2]C([O])C(=O)O(4297)'],
    products = ['[CH2]C(O)C([O])=O(839)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(94.0113,'s^-1'), n=2.81534, Ea=(105.641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;Y_rad_out;O_H_out] + [R4H_SSS;O_rad_out;XH_out] for rate rule [R4H_SSS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[CH2][CH]O(284)', '[O][C]=O(669)'],
    products = ['[CH2]C(O)C([O])=O(839)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['[CH2]C(O)C([O])=O(839)'],
    products = ['[CH2]C(O)[C]1OO1(5070)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.55936e+11,'s^-1'), n=0.551275, Ea=(360.602,'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"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C(O)C([O])=O(839)'],
    products = ['[O][C]1OCC1O(5071)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(6.54148e+08,'s^-1'), n=0.924088, Ea=(163.528,'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 162.8 to 163.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]C(O)C([O])=O(839)'],
    products = ['C=C(O)C(=O)O(836)'],
    transitionState = 'TS14',
    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 = 'reaction15',
    reactants = ['[CH2]C(O)C([O])=O(839)'],
    products = ['[O]C(=O)C[CH]O(838)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(8.889e+11,'s^-1'), n=0.232, Ea=(122.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HR!H)CJ;CsJ;CO] for rate rule [cCs(-HR!H)CJ;CsJ-HH;CO]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]C(O)C([O])=O(839)'],
    products = ['O=C1OCC1O(5066)'],
    transitionState = 'TS16',
    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 = 'reaction17',
    reactants = ['[CH2]C=C([O])OO(5072)'],
    products = ['[CH2]C(O)C([O])=O(839)'],
    transitionState = 'TS17',
    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_R]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CH2(19)', '[O]C(=O)[CH]O(3578)'],
    products = ['[CH2]C(O)C([O])=O(839)'],
    transitionState = 'TS18',
    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/OneDeO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['O(4)', '[CH2]C(O)[C]=O(5073)'],
    products = ['[CH2]C(O)C([O])=O(839)'],
    transitionState = 'TS19',
    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 = '383',
    isomers = [
        '[CH2]C(O)C([O])=O(839)',
    ],
    reactants = [
        ('CO2(13)', 'CH2CHOH(42)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '383',
    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,
)

