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'),
    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 = '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 = 'CH3CHO(37)',
    structure = SMILES('CC=O'),
    E0 = (-178.765,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,180,1305.64,1305.66,1305.67,3976.84],'cm^-1')),
        HinderedRotor(inertia=(0.136163,'amu*angstrom^2'), symmetry=1, barrier=(3.13064,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-178.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH3CHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CC1OC1([O])[O](4282)',
    structure = SMILES('CC1OC1([O])[O]'),
    E0 = (-32.6292,'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=[2.30336,0.0415543,-5.20109e-05,4.39649e-08,-1.43722e-11,-3867.2,18.8918], Tmin=(100,'K'), Tmax=(978.348,'K')), NASAPolynomial(coeffs=[2.84507,0.0265166,-9.29493e-06,1.46059e-09,-8.76612e-14,-3359.51,19.4266], Tmin=(978.348,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-32.6292,'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-CsOsOsOs) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CCOJ) + radical(CCOJ)"""),
)

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 = 'CC(=O)C([O])=O(4294)',
    structure = SMILES('CC(=O)C([O])=O'),
    E0 = (-283.377,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,180,180,180,866.001,866.748,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00750104,'amu*angstrom^2'), symmetry=1, barrier=(3.99191,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.07481,'amu*angstrom^2'), symmetry=1, barrier=(24.712,'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=[2.37019,0.0402837,-4.07359e-05,2.36351e-08,-6.02249e-12,-34027.4,18.2853], Tmin=(100,'K'), Tmax=(907.771,'K')), NASAPolynomial(coeffs=[6.34177,0.0227836,-1.18189e-05,2.39862e-09,-1.74031e-13,-34748.4,-0.490965], Tmin=(907.771,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-283.377,'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)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ)"""),
)

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 = '[O]C(=O)C=O(3577)',
    structure = SMILES('[O]C(=O)C=O'),
    E0 = (-220.22,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,180,561.91,674.378,678.234,3895],'cm^-1')),
        HinderedRotor(inertia=(1.37557,'amu*angstrom^2'), symmetry=1, barrier=(31.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0275,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.94679,0.0265977,-2.97427e-05,1.9056e-08,-5.37282e-12,-26451.4,14.3847], Tmin=(100,'K'), Tmax=(825.858,'K')), NASAPolynomial(coeffs=[5.38714,0.0147781,-8.27524e-06,1.72678e-09,-1.27056e-13,-26854.5,3.07836], Tmin=(825.858,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-220.22,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ)"""),
)

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 = 'C[CH][O](176)',
    structure = SMILES('C[CH][O]'),
    E0 = (157.6,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1642.51],'cm^-1')),
        HinderedRotor(inertia=(0.123965,'amu*angstrom^2'), symmetry=1, barrier=(2.85019,'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=[3.65562,0.0114444,2.34936e-06,-4.83164e-09,1.17966e-12,18963.9,10.3625], Tmin=(100,'K'), Tmax=(1718.65,'K')), NASAPolynomial(coeffs=[6.06294,0.0136322,-6.35953e-06,1.18407e-09,-7.90642e-14,16985.9,-5.90233], Tmin=(1718.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.6,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CCsJOH) + radical(CCOJ)"""),
)

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 = '[CH2]C(O)C([O])=O(839)',
    structure = SMILES('[CH2]C(O)C([O])=O'),
    E0 = (-201.597,'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=[2.17865,0.038227,-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 = 'C[C]([O])C(=O)O(4296)',
    structure = SMILES('CC([O])=C([O])O'),
    E0 = (-295.097,'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=[0.888087,0.060812,-7.25212e-05,4.13989e-08,-8.88701e-12,-35373.3,20.9464], Tmin=(100,'K'), Tmax=(1256.33,'K')), NASAPolynomial(coeffs=[16.5714,0.00572695,-6.01837e-07,-2.85249e-11,6.17655e-15,-38907.5,-56.6776], Tmin=(1256.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-295.097,'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=C(C)OJ) + 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 = 'CC([O])[C]1OO1(4298)',
    structure = SMILES('CC([O])[C]1OO1'),
    E0 = (176.765,'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=[1.83744,0.0355621,4.56471e-06,-4.17295e-08,2.18841e-11,21349,21.3881], Tmin=(100,'K'), Tmax=(912.054,'K')), NASAPolynomial(coeffs=[15.6629,0.00668554,-1.73755e-07,-8.83496e-11,5.26057e-15,17506.3,-51.2801], Tmin=(912.054,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(176.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'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(CC(C)OJ) + radical(Cs_P)"""),
)

species(
    label = 'CC1OO[C]1[O](4299)',
    structure = SMILES('CC1OO[C]1[O]'),
    E0 = (178.586,'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=[3.16544,0.0313398,-1.57045e-05,3.09228e-09,-2.12744e-13,21495.7,14.6242], Tmin=(100,'K'), Tmax=(2690.15,'K')), NASAPolynomial(coeffs=[25.4457,0.00285251,-2.4083e-06,4.38618e-10,-2.57372e-14,7828.75,-118.035], Tmin=(2690.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.586,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'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(12dioxetane) + radical(CCOJ) + radical(Cs_P)"""),
)

species(
    label = 'CC(=O)C(=O)O(4300)',
    structure = SMILES('CC(=O)C(=O)O'),
    E0 = (-544.965,'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=[2.30391,0.0385519,-2.5891e-05,8.20038e-09,-1.05619e-12,-65484.9,17.4151], Tmin=(100,'K'), Tmax=(1716.54,'K')), NASAPolynomial(coeffs=[10.3904,0.0197082,-9.42449e-06,1.80514e-09,-1.2478e-13,-68261.1,-25.9668], Tmin=(1716.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-544.965,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s)"""),
)

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 = '[O]CC([O])=O(781)',
    structure = SMILES('[O]CC([O])=O'),
    E0 = (-119.408,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,180,1025.64,1025.97,1026.46,1026.46,1026.8,1026.97],'cm^-1')),
        HinderedRotor(inertia=(0.224421,'amu*angstrom^2'), symmetry=1, barrier=(5.15988,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0355,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4292.31,'J/mol'), sigma=(6.31232,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=670.45 K, Pc=38.72 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.5682,0.0180632,-6.28905e-06,-1.10013e-10,2.24557e-13,-14353.9,13.8178], Tmin=(100,'K'), Tmax=(2170.08,'K')), NASAPolynomial(coeffs=[12.4018,0.00868144,-4.57416e-06,8.28526e-10,-5.238e-14,-19812.7,-39.3871], Tmin=(2170.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.408,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(CCOJ) + radical(C=OCOJ)"""),
)

species(
    label = 'CC1OOC1=O(4275)',
    structure = SMILES('CC1OOC1=O'),
    E0 = (-313.111,'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=[2.83874,-0.00503341,0.000138919,-1.8414e-07,7.13856e-11,-37588.8,18.3732], Tmin=(100,'K'), Tmax=(948.743,'K')), NASAPolynomial(coeffs=[19.07,0.00462727,1.76243e-07,1.12129e-10,-2.76242e-14,-44183.3,-77.602], Tmin=(948.743,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-313.111,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + ring(Cyclobutane)"""),
)

species(
    label = 'CO[C]([O])C=O(3615)',
    structure = SMILES('COC([O])=C[O]'),
    E0 = (-230.963,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.98929,'amu*angstrom^2'), symmetry=1, barrier=(22.7457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.99187,'amu*angstrom^2'), symmetry=1, barrier=(22.805,'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=[1.27329,0.0480478,-2.2058e-05,-1.94832e-08,1.4762e-11,-27669.3,19.1073], Tmin=(100,'K'), Tmax=(929.008,'K')), NASAPolynomial(coeffs=[18.73,0.00350732,4.14943e-07,-1.28945e-10,5.59317e-15,-32234.2,-70.9376], Tmin=(929.008,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-230.963,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + 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 = '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 = 'CC([O])[C]=O(3251)',
    structure = SMILES('CC([O])[C]=O'),
    E0 = (30.489,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,4000],'cm^-1')),
        HinderedRotor(inertia=(0.0895504,'amu*angstrom^2'), symmetry=1, barrier=(13.234,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0895458,'amu*angstrom^2'), symmetry=1, barrier=(13.2341,'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=[2.47689,0.027507,-6.63972e-06,-1.2247e-08,7.04938e-12,3727.17,21.2708], Tmin=(100,'K'), Tmax=(974.222,'K')), NASAPolynomial(coeffs=[9.65475,0.0119706,-4.17388e-06,7.47575e-10,-5.28581e-14,1667.32,-16.5647], Tmin=(974.222,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(30.489,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(C=OCOJ) + 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 = (-169.453,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-31.43,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-39.1584,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-52.0042,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-90.728,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-169.453,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-43.9928,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

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

transitionState(
    label = 'TS9',
    E0 = (-58.4084,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-99.889,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (189.551,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (177.749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (179.862,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-106.053,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (300.454,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-161.169,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (82.8367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (166.124,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (273.494,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC([O])C([O])=O(815)'],
    products = ['CO2(13)', 'CH3CHO(37)'],
    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 = ['CC([O])C([O])=O(815)'],
    products = ['CC1OC1([O])[O](4282)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(7.785e+11,'s^-1'), n=0.342, Ea=(138.023,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'CC(=O)C([O])=O(4294)'],
    products = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(25.1243,'m^3/(mol*s)'), n=1.86, Ea=(32.426,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-DeNd_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH3(17)', '[O]C(=O)C=O(3577)'],
    products = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2.61258,'m^3/(mol*s)'), n=1.485, Ea=(32.0285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-DeH_O;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH3CHO(37)', '[O][C]=O(669)'],
    products = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.0201871,'m^3/(mol*s)'), n=2.2105, Ea=(56.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C[CH][O](176)', 'CO2(13)'],
    products = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(76.0778,'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 70.2 to 76.1 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction7',
    reactants = ['CC([O])C([O])=O(815)'],
    products = ['C[C](O)C([O])=O(4295)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.66008e+10,'s^-1'), n=0.776642, Ea=(125.46,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_noH] + [R2H_S;O_rad_out;Cs_H_out] for rate rule [R2H_S;O_rad_out;Cs_H_out_noH]
Euclidian distance = 1.0
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 = ['CC([O])C([O])=O(815)'],
    products = ['C[C]([O])C(=O)O(4296)'],
    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 = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(8.6e-09,'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
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C[CH][O](176)', '[O][C]=O(669)'],
    products = ['CC([O])C([O])=O(815)'],
    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 = ['CC([O])C([O])=O(815)'],
    products = ['CC([O])[C]1OO1(4298)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.55936e+11,'s^-1'), n=0.551275, Ea=(347.202,'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 = ['CC([O])C([O])=O(815)'],
    products = ['CC1OO[C]1[O](4299)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.006e+11,'s^-1'), n=0.221, Ea=(349.315,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_O]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CC([O])C([O])=O(815)'],
    products = ['CC(=O)C(=O)O(4300)'],
    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(S)(23)', '[O]CC([O])=O(781)'],
    products = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['CC([O])C([O])=O(815)'],
    products = ['CC1OOC1=O(4275)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3.24e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CO[C]([O])C=O(3615)'],
    products = ['CC([O])C([O])=O(815)'],
    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_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction18',
    reactants = ['O(4)', 'C[CH]C([O])=O(2125)'],
    products = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS18',
    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 [C_rad/H/OneDeC;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['O(4)', 'CC([O])[C]=O(3251)'],
    products = ['CC([O])C([O])=O(815)'],
    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 = '358',
    isomers = [
        'CC([O])C([O])=O(815)',
    ],
    reactants = [
        ('CO2(13)', 'CH3CHO(37)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '358',
    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,
)


64b0379ca6cd3e70aa175fd3a7935300fffa77e3
<mask token>

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'), 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='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='CH3CHO(37)', structure=SMILES('CC=O'), E0=(-178.765,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2800, 2850, 
    1350, 1500, 750, 1050, 1375, 1000, 180, 1305.64, 1305.66, 1305.67, 
    3976.84], 'cm^-1')), HinderedRotor(inertia=(0.136163, 'amu*angstrom^2'),
    symmetry=1, barrier=(3.13064, 'kJ/mol'), semiclassical=False)],
    spinMultiplicity=1, opticalIsomers=1, molecularWeight=(44.0526, 'amu'),
    collisionModel=TransportData(shapeIndex=2, epsilon=(3625.12, 'J/mol'),
    sigma=(3.97, 'angstroms'), dipoleMoment=(0, 'C*m'), polarizability=(0,
    'angstroms^3'), rotrelaxcollnum=2.0, comment='GRI-Mech'),
    energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0
    =(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[
    4.72946, -0.00319329, 4.75349e-05, -5.74586e-08, 2.19311e-11, -21572.9,
    4.10302], Tmin=(200, 'K'), Tmax=(1000, 'K')), NASAPolynomial(coeffs=[
    5.40411, 0.0117231, -4.22631e-06, 6.83725e-10, -4.09849e-14, -22593.1, 
    -3.48079], Tmin=(1000, 'K'), Tmax=(6000, 'K'))], Tmin=(200, 'K'), Tmax=
    (6000, 'K'), E0=(-178.765, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf
    =(153.818, 'J/(mol*K)'), label='CH3CHO', comment=
    'Thermo library: Klippenstein_Glarborg2016'))
species(label='CC1OC1([O])[O](4282)', structure=SMILES('CC1OC1([O])[O]'),
    E0=(-32.6292, '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=[2.30336, 0.0415543, -
    5.20109e-05, 4.39649e-08, -1.43722e-11, -3867.2, 18.8918], Tmin=(100,
    'K'), Tmax=(978.348, 'K')), NASAPolynomial(coeffs=[2.84507, 0.0265166, 
    -9.29493e-06, 1.46059e-09, -8.76612e-14, -3359.51, 19.4266], Tmin=(
    978.348, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-32.6292, '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-CsOsOsOs) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CCOJ) + radical(CCOJ)'
    ))
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='CC(=O)C([O])=O(4294)', structure=SMILES('CC(=O)C([O])=O'),
    E0=(-283.377, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 
    2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 375, 552.5, 462.5, 1710,
    180, 180, 180, 866.001, 866.748, 4000], 'cm^-1')), HinderedRotor(
    inertia=(0.00750104, 'amu*angstrom^2'), symmetry=1, barrier=(3.99191,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(1.07481,
    'amu*angstrom^2'), symmetry=1, barrier=(24.712, '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=[2.37019, 0.0402837, -
    4.07359e-05, 2.36351e-08, -6.02249e-12, -34027.4, 18.2853], Tmin=(100,
    'K'), Tmax=(907.771, 'K')), NASAPolynomial(coeffs=[6.34177, 0.0227836, 
    -1.18189e-05, 2.39862e-09, -1.74031e-13, -34748.4, -0.490965], Tmin=(
    907.771, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-283.377, '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)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ)'
    ))
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='[O]C(=O)C=O(3577)', structure=SMILES('[O]C(=O)C=O'), E0=(-
    220.22, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2782.5, 750,
    1395, 475, 1775, 1000, 180, 561.91, 674.378, 678.234, 3895], 'cm^-1')),
    HinderedRotor(inertia=(1.37557, 'amu*angstrom^2'), symmetry=1, barrier=
    (31.627, 'kJ/mol'), semiclassical=False)], spinMultiplicity=2,
    opticalIsomers=1, molecularWeight=(73.0275, 'amu'), energyTransferModel
    =SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'), T0=(300, 'K'), n=0.85
    ), thermo=NASA(polynomials=[NASAPolynomial(coeffs=[2.94679, 0.0265977, 
    -2.97427e-05, 1.9056e-08, -5.37282e-12, -26451.4, 14.3847], Tmin=(100,
    'K'), Tmax=(825.858, 'K')), NASAPolynomial(coeffs=[5.38714, 0.0147781, 
    -8.27524e-06, 1.72678e-09, -1.27056e-13, -26854.5, 3.07836], Tmin=(
    825.858, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-220.22, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(128.874,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ)'
    ))
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='C[CH][O](176)', structure=SMILES('C[CH][O]'), E0=(157.6,
    'kJ/mol'), modes=[HarmonicOscillator(frequencies=([3025, 407.5, 1350, 
    352.5, 2750, 2800, 2850, 1350, 1500, 750, 1050, 1375, 1000, 1642.51],
    'cm^-1')), HinderedRotor(inertia=(0.123965, 'amu*angstrom^2'), symmetry
    =1, barrier=(2.85019, '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=[
    3.65562, 0.0114444, 2.34936e-06, -4.83164e-09, 1.17966e-12, 18963.9, 
    10.3625], Tmin=(100, 'K'), Tmax=(1718.65, 'K')), NASAPolynomial(coeffs=
    [6.06294, 0.0136322, -6.35953e-06, 1.18407e-09, -7.90642e-14, 16985.9, 
    -5.90233], Tmin=(1718.65, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(157.6, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(199.547, 'J/(mol*K)'), comment=
    'Thermo library: Klippenstein_Glarborg2016 + radical(CCsJOH) + radical(CCOJ)'
    ))
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='[CH2]C(O)C([O])=O(839)', structure=SMILES(
    '[CH2]C(O)C([O])=O'), E0=(-201.597, '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=[2.17865, 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='C[C]([O])C(=O)O(4296)', structure=SMILES('CC([O])=C([O])O'),
    E0=(-295.097, '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=[0.888087, 0.060812, -
    7.25212e-05, 4.13989e-08, -8.88701e-12, -35373.3, 20.9464], Tmin=(100,
    'K'), Tmax=(1256.33, 'K')), NASAPolynomial(coeffs=[16.5714, 0.00572695,
    -6.01837e-07, -2.85249e-11, 6.17655e-15, -38907.5, -56.6776], Tmin=(
    1256.33, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-295.097, '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=C(C)OJ) + 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='CC([O])[C]1OO1(4298)', structure=SMILES('CC([O])[C]1OO1'),
    E0=(176.765, '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=[1.83744, 0.0355621, 
    4.56471e-06, -4.17295e-08, 2.18841e-11, 21349, 21.3881], Tmin=(100, 'K'
    ), Tmax=(912.054, 'K')), NASAPolynomial(coeffs=[15.6629, 0.00668554, -
    1.73755e-07, -8.83496e-11, 5.26057e-15, 17506.3, -51.2801], Tmin=(
    912.054, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(176.765, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(224.491,
    '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(CC(C)OJ) + radical(Cs_P)'
    ))
species(label='CC1OO[C]1[O](4299)', structure=SMILES('CC1OO[C]1[O]'), E0=(
    178.586, '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=[3.16544, 0.0313398, -
    1.57045e-05, 3.09228e-09, -2.12744e-13, 21495.7, 14.6242], Tmin=(100,
    'K'), Tmax=(2690.15, 'K')), NASAPolynomial(coeffs=[25.4457, 0.00285251,
    -2.4083e-06, 4.38618e-10, -2.57372e-14, 7828.75, -118.035], Tmin=(
    2690.15, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(178.586, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(228.648,
    '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(12dioxetane) + radical(CCOJ) + radical(Cs_P)'
    ))
species(label='CC(=O)C(=O)O(4300)', structure=SMILES('CC(=O)C(=O)O'), E0=(-
    544.965, '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=[2.30391, 0.0385519, -
    2.5891e-05, 8.20038e-09, -1.05619e-12, -65484.9, 17.4151], Tmin=(100,
    'K'), Tmax=(1716.54, 'K')), NASAPolynomial(coeffs=[10.3904, 0.0197082, 
    -9.42449e-06, 1.80514e-09, -1.2478e-13, -68261.1, -25.9668], Tmin=(
    1716.54, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-544.965, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(220.334,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s)'
    ))
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='[O]CC([O])=O(781)', structure=SMILES('[O]CC([O])=O'), E0=(-
    119.408, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([2750, 2850,
    1437.5, 1250, 1305, 750, 350, 180, 1025.64, 1025.97, 1026.46, 1026.46, 
    1026.8, 1026.97], 'cm^-1')), HinderedRotor(inertia=(0.224421,
    'amu*angstrom^2'), symmetry=1, barrier=(5.15988, 'kJ/mol'),
    semiclassical=False)], spinMultiplicity=3, opticalIsomers=1,
    molecularWeight=(74.0355, 'amu'), collisionModel=TransportData(
    shapeIndex=2, epsilon=(4292.31, 'J/mol'), sigma=(6.31232, 'angstroms'),
    dipoleMoment=(0, 'C*m'), polarizability=(0, 'angstroms^3'),
    rotrelaxcollnum=0, comment=
    'Epsilon & sigma estimated with Tc=670.45 K, Pc=38.72 bar (from Joback method)'
    ), energyTransferModel=SingleExponentialDown(alpha0=(3.5886, 'kJ/mol'),
    T0=(300, 'K'), n=0.85), thermo=NASA(polynomials=[NASAPolynomial(coeffs=
    [3.5682, 0.0180632, -6.28905e-06, -1.10013e-10, 2.24557e-13, -14353.9, 
    13.8178], Tmin=(100, 'K'), Tmax=(2170.08, 'K')), NASAPolynomial(coeffs=
    [12.4018, 0.00868144, -4.57416e-06, 8.28526e-10, -5.238e-14, -19812.7, 
    -39.3871], Tmin=(2170.08, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'),
    Tmax=(5000, 'K'), E0=(-119.408, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'),
    CpInf=(153.818, 'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(CCOJ) + radical(C=OCOJ)'
    ))
species(label='CC1OOC1=O(4275)', structure=SMILES('CC1OOC1=O'), E0=(-
    313.111, '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=[2.83874, -0.00503341, 
    0.000138919, -1.8414e-07, 7.13856e-11, -37588.8, 18.3732], Tmin=(100,
    'K'), Tmax=(948.743, 'K')), NASAPolynomial(coeffs=[19.07, 0.00462727, 
    1.76243e-07, 1.12129e-10, -2.76242e-14, -44183.3, -77.602], Tmin=(
    948.743, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-313.111, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(228.648,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + ring(Cyclobutane)'
    ))
species(label='CO[C]([O])C=O(3615)', structure=SMILES('COC([O])=C[O]'), E0=
    (-230.963, '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, 180, 180, 180, 180], 'cm^-1')), HinderedRotor
    (inertia=(0.98929, 'amu*angstrom^2'), symmetry=1, barrier=(22.7457,
    'kJ/mol'), semiclassical=False), HinderedRotor(inertia=(0.99187,
    'amu*angstrom^2'), symmetry=1, barrier=(22.805, '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=[1.27329, 0.0480478, -
    2.2058e-05, -1.94832e-08, 1.4762e-11, -27669.3, 19.1073], Tmin=(100,
    'K'), Tmax=(929.008, 'K')), NASAPolynomial(coeffs=[18.73, 0.00350732, 
    4.14943e-07, -1.28945e-10, 5.59317e-15, -32234.2, -70.9376], Tmin=(
    929.008, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(-230.963, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(224.491,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + 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='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='CC([O])[C]=O(3251)', structure=SMILES('CC([O])[C]=O'), E0=(
    30.489, 'kJ/mol'), modes=[HarmonicOscillator(frequencies=([1855, 455, 
    950, 1380, 1390, 370, 380, 2900, 435, 2750, 2800, 2850, 1350, 1500, 750,
    1050, 1375, 1000, 4000], 'cm^-1')), HinderedRotor(inertia=(0.0895504,
    'amu*angstrom^2'), symmetry=1, barrier=(13.234, 'kJ/mol'),
    semiclassical=False), HinderedRotor(inertia=(0.0895458,
    'amu*angstrom^2'), symmetry=1, barrier=(13.2341, '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=[2.47689, 0.027507, -
    6.63972e-06, -1.2247e-08, 7.04938e-12, 3727.17, 21.2708], Tmin=(100,
    'K'), Tmax=(974.222, 'K')), NASAPolynomial(coeffs=[9.65475, 0.0119706, 
    -4.17388e-06, 7.47575e-10, -5.28581e-14, 1667.32, -16.5647], Tmin=(
    974.222, 'K'), Tmax=(5000, 'K'))], Tmin=(100, 'K'), Tmax=(5000, 'K'),
    E0=(30.489, 'kJ/mol'), Cp0=(33.2579, 'J/(mol*K)'), CpInf=(199.547,
    'J/(mol*K)'), comment=
    'Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(C=OCOJ) + 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=(-169.453, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS2', E0=(-31.43, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS3', E0=(-39.1584, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS4', E0=(-52.0042, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS5', E0=(-90.728, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS6', E0=(-169.453, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS7', E0=(-43.9928, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS8', E0=(-30.7749, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS9', E0=(-58.4084, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS10', E0=(-99.889, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS11', E0=(189.551, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS12', E0=(177.749, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS13', E0=(179.862, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS14', E0=(-106.053, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS15', E0=(300.454, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS16', E0=(-161.169, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS17', E0=(82.8367, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS18', E0=(166.124, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
transitionState(label='TS19', E0=(273.494, 'kJ/mol'), spinMultiplicity=1,
    opticalIsomers=1)
reaction(label='reaction1', reactants=['CC([O])C([O])=O(815)'], products=[
    'CO2(13)', 'CH3CHO(37)'], transitionState='TS1', kinetics=Arrhenius(A=(
    5000000000000.0, '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=['CC([O])C([O])=O(815)'], products=[
    'CC1OC1([O])[O](4282)'], transitionState='TS2', kinetics=Arrhenius(A=(
    778500000000.0, 's^-1'), n=0.342, Ea=(138.023, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""
    ))
reaction(label='reaction3', reactants=['H(3)', 'CC(=O)C([O])=O(4294)'],
    products=['CC([O])C([O])=O(815)'], transitionState='TS3', kinetics=
    Arrhenius(A=(25.1243, 'm^3/(mol*s)'), n=1.86, Ea=(32.426, 'kJ/mol'), T0
    =(1, 'K'), comment=
    """Estimated using an average for rate rule [CO-DeNd_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction4', reactants=['CH3(17)', '[O]C(=O)C=O(3577)'],
    products=['CC([O])C([O])=O(815)'], transitionState='TS4', kinetics=
    Arrhenius(A=(2.61258, 'm^3/(mol*s)'), n=1.485, Ea=(32.0285, 'kJ/mol'),
    T0=(1, 'K'), comment=
    """Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-DeH_O;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction5', reactants=['CH3CHO(37)', '[O][C]=O(669)'],
    products=['CC([O])C([O])=O(815)'], transitionState='TS5', kinetics=
    Arrhenius(A=(0.0201871, 'm^3/(mol*s)'), n=2.2105, Ea=(56.0866, 'kJ/mol'
    ), T0=(1, 'K'), comment=
    """Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""
    ))
reaction(label='reaction6', reactants=['C[CH][O](176)', 'CO2(13)'],
    products=['CC([O])C([O])=O(815)'], transitionState='TS6', kinetics=
    Arrhenius(A=(8.04, 'm^3/(mol*s)'), n=1.68, Ea=(76.0778, '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 70.2 to 76.1 kJ/mol to match endothermicity of reaction."""
    ))
reaction(label='reaction7', reactants=['CC([O])C([O])=O(815)'], products=[
    'C[C](O)C([O])=O(4295)'], transitionState='TS7', kinetics=Arrhenius(A=(
    36600800000.0, 's^-1'), n=0.776642, Ea=(125.46, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_noH] + [R2H_S;O_rad_out;Cs_H_out] for rate rule [R2H_S;O_rad_out;Cs_H_out_noH]
Euclidian distance = 1.0
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=['CC([O])C([O])=O(815)'], products=[
    'C[C]([O])C(=O)O(4296)'], transitionState='TS9', kinetics=Arrhenius(A=(
    59982300.0, '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=['CC([O])C([O])=O(815)'], transitionState='TS10', kinetics=
    Arrhenius(A=(8.6e-09, '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
family: intra_H_migration"""
    ))
reaction(label='reaction11', reactants=['C[CH][O](176)', '[O][C]=O(669)'],
    products=['CC([O])C([O])=O(815)'], transitionState='TS11', kinetics=
    Arrhenius(A=(7460750.0, '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=['CC([O])C([O])=O(815)'], products=[
    'CC([O])[C]1OO1(4298)'], transitionState='TS12', kinetics=Arrhenius(A=(
    155936000000.0, 's^-1'), n=0.551275, Ea=(347.202, '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=['CC([O])C([O])=O(815)'], products=[
    'CC1OO[C]1[O](4299)'], transitionState='TS13', kinetics=Arrhenius(A=(
    300600000000.0, 's^-1'), n=0.221, Ea=(349.315, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using an average for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_O]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""
    ))
reaction(label='reaction14', reactants=['CC([O])C([O])=O(815)'], products=[
    'CC(=O)C(=O)O(4300)'], transitionState='TS14', kinetics=Arrhenius(A=(
    1487400000.0, '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(S)(23)', '[O]CC([O])=O(781)'],
    products=['CC([O])C([O])=O(815)'], transitionState='TS15', 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='reaction16', reactants=['CC([O])C([O])=O(815)'], products=[
    'CC1OOC1=O(4275)'], transitionState='TS16', kinetics=Arrhenius(A=(
    3240000000000.0, 's^-1'), n=-0.305, Ea=(8.28432, 'kJ/mol'), T0=(1, 'K'),
    comment=
    """Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""
    ))
reaction(label='reaction17', reactants=['CO[C]([O])C=O(3615)'], products=[
    'CC([O])C([O])=O(815)'], 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_C]
Euclidian distance = 0
family: ketoenol"""
    ))
reaction(label='reaction18', reactants=['O(4)', 'C[CH]C([O])=O(2125)'],
    products=['CC([O])C([O])=O(815)'], transitionState='TS18', 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 [C_rad/H/OneDeC;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""
    ))
reaction(label='reaction19', reactants=['O(4)', 'CC([O])[C]=O(3251)'],
    products=['CC([O])C([O])=O(815)'], 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='358', isomers=['CC([O])C([O])=O(815)'], reactants=[(
    'CO2(13)', 'CH3CHO(37)')], bathGas={'N2': 0.5, 'Ne': 0.5})
pressureDependence(label='358', 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)

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'),
    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 = '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 = 'CH3CHO(37)',
    structure = SMILES('CC=O'),
    E0 = (-178.765,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,180,1305.64,1305.66,1305.67,3976.84],'cm^-1')),
        HinderedRotor(inertia=(0.136163,'amu*angstrom^2'), symmetry=1, barrier=(3.13064,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-178.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH3CHO""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CC1OC1([O])[O](4282)',
    structure = SMILES('CC1OC1([O])[O]'),
    E0 = (-32.6292,'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=[2.30336,0.0415543,-5.20109e-05,4.39649e-08,-1.43722e-11,-3867.2,18.8918], Tmin=(100,'K'), Tmax=(978.348,'K')), NASAPolynomial(coeffs=[2.84507,0.0265166,-9.29493e-06,1.46059e-09,-8.76612e-14,-3359.51,19.4266], Tmin=(978.348,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-32.6292,'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-CsOsOsOs) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CCOJ) + radical(CCOJ)"""),
)

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 = 'CC(=O)C([O])=O(4294)',
    structure = SMILES('CC(=O)C([O])=O'),
    E0 = (-283.377,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,180,180,180,866.001,866.748,4000],'cm^-1')),
        HinderedRotor(inertia=(0.00750104,'amu*angstrom^2'), symmetry=1, barrier=(3.99191,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.07481,'amu*angstrom^2'), symmetry=1, barrier=(24.712,'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=[2.37019,0.0402837,-4.07359e-05,2.36351e-08,-6.02249e-12,-34027.4,18.2853], Tmin=(100,'K'), Tmax=(907.771,'K')), NASAPolynomial(coeffs=[6.34177,0.0227836,-1.18189e-05,2.39862e-09,-1.74031e-13,-34748.4,-0.490965], Tmin=(907.771,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-283.377,'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)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ)"""),
)

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 = '[O]C(=O)C=O(3577)',
    structure = SMILES('[O]C(=O)C=O'),
    E0 = (-220.22,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,180,561.91,674.378,678.234,3895],'cm^-1')),
        HinderedRotor(inertia=(1.37557,'amu*angstrom^2'), symmetry=1, barrier=(31.627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0275,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.94679,0.0265977,-2.97427e-05,1.9056e-08,-5.37282e-12,-26451.4,14.3847], Tmin=(100,'K'), Tmax=(825.858,'K')), NASAPolynomial(coeffs=[5.38714,0.0147781,-8.27524e-06,1.72678e-09,-1.27056e-13,-26854.5,3.07836], Tmin=(825.858,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-220.22,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ)"""),
)

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 = 'C[CH][O](176)',
    structure = SMILES('C[CH][O]'),
    E0 = (157.6,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1642.51],'cm^-1')),
        HinderedRotor(inertia=(0.123965,'amu*angstrom^2'), symmetry=1, barrier=(2.85019,'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=[3.65562,0.0114444,2.34936e-06,-4.83164e-09,1.17966e-12,18963.9,10.3625], Tmin=(100,'K'), Tmax=(1718.65,'K')), NASAPolynomial(coeffs=[6.06294,0.0136322,-6.35953e-06,1.18407e-09,-7.90642e-14,16985.9,-5.90233], Tmin=(1718.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(157.6,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CCsJOH) + radical(CCOJ)"""),
)

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 = '[CH2]C(O)C([O])=O(839)',
    structure = SMILES('[CH2]C(O)C([O])=O'),
    E0 = (-201.597,'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=[2.17865,0.038227,-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 = 'C[C]([O])C(=O)O(4296)',
    structure = SMILES('CC([O])=C([O])O'),
    E0 = (-295.097,'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=[0.888087,0.060812,-7.25212e-05,4.13989e-08,-8.88701e-12,-35373.3,20.9464], Tmin=(100,'K'), Tmax=(1256.33,'K')), NASAPolynomial(coeffs=[16.5714,0.00572695,-6.01837e-07,-2.85249e-11,6.17655e-15,-38907.5,-56.6776], Tmin=(1256.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-295.097,'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=C(C)OJ) + 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 = 'CC([O])[C]1OO1(4298)',
    structure = SMILES('CC([O])[C]1OO1'),
    E0 = (176.765,'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=[1.83744,0.0355621,4.56471e-06,-4.17295e-08,2.18841e-11,21349,21.3881], Tmin=(100,'K'), Tmax=(912.054,'K')), NASAPolynomial(coeffs=[15.6629,0.00668554,-1.73755e-07,-8.83496e-11,5.26057e-15,17506.3,-51.2801], Tmin=(912.054,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(176.765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'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(CC(C)OJ) + radical(Cs_P)"""),
)

species(
    label = 'CC1OO[C]1[O](4299)',
    structure = SMILES('CC1OO[C]1[O]'),
    E0 = (178.586,'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=[3.16544,0.0313398,-1.57045e-05,3.09228e-09,-2.12744e-13,21495.7,14.6242], Tmin=(100,'K'), Tmax=(2690.15,'K')), NASAPolynomial(coeffs=[25.4457,0.00285251,-2.4083e-06,4.38618e-10,-2.57372e-14,7828.75,-118.035], Tmin=(2690.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.586,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'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(12dioxetane) + radical(CCOJ) + radical(Cs_P)"""),
)

species(
    label = 'CC(=O)C(=O)O(4300)',
    structure = SMILES('CC(=O)C(=O)O'),
    E0 = (-544.965,'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=[2.30391,0.0385519,-2.5891e-05,8.20038e-09,-1.05619e-12,-65484.9,17.4151], Tmin=(100,'K'), Tmax=(1716.54,'K')), NASAPolynomial(coeffs=[10.3904,0.0197082,-9.42449e-06,1.80514e-09,-1.2478e-13,-68261.1,-25.9668], Tmin=(1716.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-544.965,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s)"""),
)

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 = '[O]CC([O])=O(781)',
    structure = SMILES('[O]CC([O])=O'),
    E0 = (-119.408,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,180,1025.64,1025.97,1026.46,1026.46,1026.8,1026.97],'cm^-1')),
        HinderedRotor(inertia=(0.224421,'amu*angstrom^2'), symmetry=1, barrier=(5.15988,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0355,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4292.31,'J/mol'), sigma=(6.31232,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=670.45 K, Pc=38.72 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.5682,0.0180632,-6.28905e-06,-1.10013e-10,2.24557e-13,-14353.9,13.8178], Tmin=(100,'K'), Tmax=(2170.08,'K')), NASAPolynomial(coeffs=[12.4018,0.00868144,-4.57416e-06,8.28526e-10,-5.238e-14,-19812.7,-39.3871], Tmin=(2170.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.408,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(CCOJ) + radical(C=OCOJ)"""),
)

species(
    label = 'CC1OOC1=O(4275)',
    structure = SMILES('CC1OOC1=O'),
    E0 = (-313.111,'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=[2.83874,-0.00503341,0.000138919,-1.8414e-07,7.13856e-11,-37588.8,18.3732], Tmin=(100,'K'), Tmax=(948.743,'K')), NASAPolynomial(coeffs=[19.07,0.00462727,1.76243e-07,1.12129e-10,-2.76242e-14,-44183.3,-77.602], Tmin=(948.743,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-313.111,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(228.648,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + ring(Cyclobutane)"""),
)

species(
    label = 'CO[C]([O])C=O(3615)',
    structure = SMILES('COC([O])=C[O]'),
    E0 = (-230.963,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,3010,987.5,1337.5,450,1655,180,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.98929,'amu*angstrom^2'), symmetry=1, barrier=(22.7457,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.99187,'amu*angstrom^2'), symmetry=1, barrier=(22.805,'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=[1.27329,0.0480478,-2.2058e-05,-1.94832e-08,1.4762e-11,-27669.3,19.1073], Tmin=(100,'K'), Tmax=(929.008,'K')), NASAPolynomial(coeffs=[18.73,0.00350732,4.14943e-07,-1.28945e-10,5.59317e-15,-32234.2,-70.9376], Tmin=(929.008,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-230.963,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + 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 = '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 = 'CC([O])[C]=O(3251)',
    structure = SMILES('CC([O])[C]=O'),
    E0 = (30.489,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,4000],'cm^-1')),
        HinderedRotor(inertia=(0.0895504,'amu*angstrom^2'), symmetry=1, barrier=(13.234,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0895458,'amu*angstrom^2'), symmetry=1, barrier=(13.2341,'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=[2.47689,0.027507,-6.63972e-06,-1.2247e-08,7.04938e-12,3727.17,21.2708], Tmin=(100,'K'), Tmax=(974.222,'K')), NASAPolynomial(coeffs=[9.65475,0.0119706,-4.17388e-06,7.47575e-10,-5.28581e-14,1667.32,-16.5647], Tmin=(974.222,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(30.489,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(C=OCOJ) + 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 = (-169.453,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-31.43,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-39.1584,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-52.0042,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-90.728,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-169.453,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-43.9928,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

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

transitionState(
    label = 'TS9',
    E0 = (-58.4084,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-99.889,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (189.551,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (177.749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (179.862,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-106.053,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (300.454,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-161.169,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (82.8367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (166.124,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (273.494,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC([O])C([O])=O(815)'],
    products = ['CO2(13)', 'CH3CHO(37)'],
    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 = ['CC([O])C([O])=O(815)'],
    products = ['CC1OC1([O])[O](4282)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(7.785e+11,'s^-1'), n=0.342, Ea=(138.023,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_O] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', 'CC(=O)C([O])=O(4294)'],
    products = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(25.1243,'m^3/(mol*s)'), n=1.86, Ea=(32.426,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO-DeNd_O;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CH3(17)', '[O]C(=O)C=O(3577)'],
    products = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2.61258,'m^3/(mol*s)'), n=1.485, Ea=(32.0285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CsJ-HHH] for rate rule [CO-DeH_O;CsJ-HHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH3CHO(37)', '[O][C]=O(669)'],
    products = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.0201871,'m^3/(mol*s)'), n=2.2105, Ea=(56.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsH_O;YJ] for rate rule [CO-CsH_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C[CH][O](176)', 'CO2(13)'],
    products = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(8.04,'m^3/(mol*s)'), n=1.68, Ea=(76.0778,'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 70.2 to 76.1 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction7',
    reactants = ['CC([O])C([O])=O(815)'],
    products = ['C[C](O)C([O])=O(4295)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(3.66008e+10,'s^-1'), n=0.776642, Ea=(125.46,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R2H_S;Y_rad_out;Cs_H_out_noH] + [R2H_S;O_rad_out;Cs_H_out] for rate rule [R2H_S;O_rad_out;Cs_H_out_noH]
Euclidian distance = 1.0
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 = ['CC([O])C([O])=O(815)'],
    products = ['C[C]([O])C(=O)O(4296)'],
    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 = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(8.6e-09,'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
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C[CH][O](176)', '[O][C]=O(669)'],
    products = ['CC([O])C([O])=O(815)'],
    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 = ['CC([O])C([O])=O(815)'],
    products = ['CC([O])[C]1OO1(4298)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.55936e+11,'s^-1'), n=0.551275, Ea=(347.202,'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 = ['CC([O])C([O])=O(815)'],
    products = ['CC1OO[C]1[O](4299)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(3.006e+11,'s^-1'), n=0.221, Ea=(349.315,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_O]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction14',
    reactants = ['CC([O])C([O])=O(815)'],
    products = ['CC(=O)C(=O)O(4300)'],
    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(S)(23)', '[O]CC([O])=O(781)'],
    products = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['CC([O])C([O])=O(815)'],
    products = ['CC1OOC1=O(4275)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3.24e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Ypri_rad_out] for rate rule [R4_SSS;O_rad;Opri_rad]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['CO[C]([O])C=O(3615)'],
    products = ['CC([O])C([O])=O(815)'],
    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_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction18',
    reactants = ['O(4)', 'C[CH]C([O])=O(2125)'],
    products = ['CC([O])C([O])=O(815)'],
    transitionState = 'TS18',
    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 [C_rad/H/OneDeC;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['O(4)', 'CC([O])[C]=O(3251)'],
    products = ['CC([O])C([O])=O(815)'],
    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 = '358',
    isomers = [
        'CC([O])C([O])=O(815)',
    ],
    reactants = [
        ('CO2(13)', 'CH3CHO(37)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '358',
    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,
)

