species(
    label = 'CC([O])C(C)[O](749)',
    structure = SMILES('CC([O])C(C)[O]'),
    E0 = (-28.5233,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,441.117,442.008,442.259],'cm^-1')),
        HinderedRotor(inertia=(0.00615203,'amu*angstrom^2'), symmetry=1, barrier=(0.202813,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0879946,'amu*angstrom^2'), symmetry=1, barrier=(12.1567,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0876271,'amu*angstrom^2'), symmetry=1, barrier=(12.1577,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.976987,0.0577826,-4.38576e-05,1.71432e-08,-2.69649e-12,-3314.48,24.1069], Tmin=(100,'K'), Tmax=(1508.08,'K')), NASAPolynomial(coeffs=[14.4246,0.0221146,-8.38091e-06,1.46034e-09,-9.66979e-14,-7370.52,-46.295], Tmin=(1508.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-28.5233,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(320.107,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'CH3CHO(36)',
    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: FFCM1(-)"""),
)

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

species(
    label = 'CC(=O)C(C)[O](2800)',
    structure = SMILES('CC(=O)C(C)[O]'),
    E0 = (-184.342,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([375,552.5,462.5,1710,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,953.298,4000],'cm^-1')),
        HinderedRotor(inertia=(0.512657,'amu*angstrom^2'), symmetry=1, barrier=(11.787,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0182889,'amu*angstrom^2'), symmetry=1, barrier=(11.7876,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0627382,'amu*angstrom^2'), symmetry=1, barrier=(11.789,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0972,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.77702,0.0411624,-1.25118e-05,-9.86063e-09,5.76968e-12,-22084.7,24.5586], Tmin=(100,'K'), Tmax=(1066.4,'K')), NASAPolynomial(coeffs=[10.5509,0.023626,-9.46974e-06,1.75654e-09,-1.23082e-13,-24830.1,-22.4328], Tmin=(1066.4,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-184.342,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(C=OCOJ)"""),
)

species(
    label = 'C[CH][O](347)',
    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=(0.123964,'amu*angstrom^2'), symmetry=1, barrier=(2.85018,'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=[3.65563,0.0114444,2.34948e-06,-4.83174e-09,1.17969e-12,18963.9,10.3625], Tmin=(100,'K'), Tmax=(1718.64,'K')), NASAPolynomial(coeffs=[6.06269,0.0136326,-6.3597e-06,1.1841e-09,-7.90668e-14,16986,-5.90089], Tmin=(1718.64,'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: FFCM1(-) + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'CH3(18)',
    structure = SMILES('[CH3]'),
    E0 = (136.188,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([604.263,1333.71,1492.19,2836.77,2836.77,3806.92],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(136.188,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH3""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CH3CHOCHO(2801)',
    structure = SMILES('CC([O])C=O'),
    E0 = (-131.41,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,180],'cm^-1')),
        HinderedRotor(inertia=(0.035235,'amu*angstrom^2'), symmetry=1, barrier=(10.9571,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.127116,'amu*angstrom^2'), symmetry=1, barrier=(11.0203,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (73.0706,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.11936,0.0370675,-2.64547e-05,9.60026e-09,-1.41472e-12,-15733.8,17.9995], Tmin=(100,'K'), Tmax=(1578.3,'K')), NASAPolynomial(coeffs=[10.4153,0.0160424,-6.47264e-06,1.15995e-09,-7.77924e-14,-18352.5,-25.8097], Tmin=(1578.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-131.41,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""CH3CHOCHO""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = 'C[C](O)C(C)[O](2802)',
    structure = SMILES('C[C](O)C(C)[O]'),
    E0 = (-82.2562,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.15725,0.0647437,-6.71612e-05,3.97642e-08,-9.79165e-12,-9792.63,23.7646], Tmin=(100,'K'), Tmax=(971.065,'K')), NASAPolynomial(coeffs=[9.71785,0.0294808,-1.26905e-05,2.3683e-09,-1.64058e-13,-11455.2,-17.284], Tmin=(971.065,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-82.2562,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(C2CsJOH) + radical(CC(C)OJ)"""),
)

species(
    label = 'C[C]([O])C(C)O(2803)',
    structure = SMILES('C[C]([O])C(C)O'),
    E0 = (-82.2562,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.15725,0.0647437,-6.71612e-05,3.97643e-08,-9.79166e-12,-9792.63,23.7646], Tmin=(100,'K'), Tmax=(971.063,'K')), NASAPolynomial(coeffs=[9.71785,0.0294808,-1.26905e-05,2.3683e-09,-1.64058e-13,-11455.2,-17.284], Tmin=(971.063,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-82.2562,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(C2CsJOH)"""),
)

species(
    label = '[CH2]C(O)C(C)[O](2804)',
    structure = SMILES('[CH2]C(O)C(C)[O]'),
    E0 = (-47.295,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.95167,0.0637474,-5.91791e-05,2.92199e-08,-5.82355e-12,-5575.76,25.7037], Tmin=(100,'K'), Tmax=(1205.53,'K')), NASAPolynomial(coeffs=[13.0064,0.0237483,-9.4085e-06,1.69586e-09,-1.15555e-13,-8482.18,-34.7066], Tmin=(1205.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-47.295,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CJCO)"""),
)

species(
    label = '[CH2]C([O])C(C)O(2805)',
    structure = SMILES('[CH2]C([O])C(C)O'),
    E0 = (-47.295,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,419.676,419.68],'cm^-1')),
        HinderedRotor(inertia=(0.000957209,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0861547,'amu*angstrom^2'), symmetry=1, barrier=(10.768,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0861564,'amu*angstrom^2'), symmetry=1, barrier=(10.7679,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0861562,'amu*angstrom^2'), symmetry=1, barrier=(10.7679,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.95167,0.0637474,-5.91791e-05,2.92199e-08,-5.82355e-12,-5575.76,25.7037], Tmin=(100,'K'), Tmax=(1205.53,'K')), NASAPolynomial(coeffs=[13.0064,0.0237483,-9.4085e-06,1.69586e-09,-1.15555e-13,-8482.18,-34.7066], Tmin=(1205.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-47.295,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CJCO)"""),
)

species(
    label = 'CC(=O)C(C)O(2806)',
    structure = SMILES('CC(=O)C(C)O'),
    E0 = (-428.076,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.57207,0.0436804,-7.37714e-06,-1.95851e-08,9.94095e-12,-51389.7,24.5128], Tmin=(100,'K'), Tmax=(1027,'K')), NASAPolynomial(coeffs=[12.0397,0.024007,-9.45556e-06,1.7657e-09,-1.25352e-13,-54652.4,-31.6831], Tmin=(1027,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-428.076,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs)"""),
)

species(
    label = 'CC([O])C[O](584)',
    structure = SMILES('CC([O])C[O]'),
    E0 = (3.24426,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,209.586,212.367,1893.68],'cm^-1')),
        HinderedRotor(inertia=(0.102209,'amu*angstrom^2'), symmetry=1, barrier=(3.24458,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.10423,'amu*angstrom^2'), symmetry=1, barrier=(3.28068,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.27005,0.0413379,-4.22395e-05,3.35685e-08,-1.25327e-11,449.385,19.3025], Tmin=(100,'K'), Tmax=(728.849,'K')), NASAPolynomial(coeffs=[3.76815,0.0303928,-1.41095e-05,2.71181e-09,-1.90208e-13,303.342,13.0451], Tmin=(728.849,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(3.24426,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(249.434,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'CH2(S)(24)',
    structure = SMILES('[CH2]'),
    E0 = (418.921,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1358.21,2621.43,3089.55],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(418.921,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'CC1OOC1C(752)',
    structure = SMILES('CC1OOC1C'),
    E0 = (-88.5574,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.64311,0.0437993,-1.07341e-05,-1.09817e-08,5.57846e-12,-10559.5,15.958], Tmin=(100,'K'), Tmax=(1118.64,'K')), NASAPolynomial(coeffs=[10.0755,0.0292121,-1.20452e-05,2.23816e-09,-1.55808e-13,-13419.9,-30.0216], Tmin=(1118.64,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-88.5574,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(12dioxetane)"""),
)

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,-2.38914e-13,3.12709e-16,-1.33367e-19,1.7499e-23,29226.7,5.11107], Tmin=(100,'K'), Tmax=(4383.16,'K')), NASAPolynomial(coeffs=[2.50003,-3.04997e-08,1.01101e-11,-1.48797e-15,8.20356e-20,29226.7,5.11085], Tmin=(4383.16,'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(C)[O](1711)',
    structure = SMILES('C[CH]C(C)[O]'),
    E0 = (114.207,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,1380,1390,370,380,2900,435,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,180,4000],'cm^-1')),
        HinderedRotor(inertia=(1.17426,'amu*angstrom^2'), symmetry=1, barrier=(26.9986,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00169619,'amu*angstrom^2'), symmetry=1, barrier=(19.2586,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.28377,'amu*angstrom^2'), symmetry=1, barrier=(27.0318,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (72.1057,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.78476,0.0421646,-1.92409e-05,-7.85503e-10,2.23241e-12,13821.1,20.7581], Tmin=(100,'K'), Tmax=(1142.66,'K')), NASAPolynomial(coeffs=[10.0639,0.0239371,-9.43042e-06,1.72725e-09,-1.19385e-13,11227,-23.3601], Tmin=(1142.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(114.207,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo library: CBS_QB3_1dHR + radical(CCJCO) + radical(CC(C)OJ)"""),
)

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

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

transitionState(
    label = 'TS1',
    E0 = (-28.5233,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (98.8915,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (34.9217,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (36.8062,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (137.147,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (46.7574,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (110.155,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (36.385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (315.201,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (34.8769,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (422.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-20.239,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (357.212,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CC([O])C(C)[O](749)'],
    products = ['CH3CHO(36)', 'CH3CHO(36)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(3)', 'CC(=O)C(C)[O](2800)'],
    products = ['CC([O])C(C)[O](749)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(0.0366254,'m^3/(mol*s)'), n=1.743, Ea=(71.4418,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO-CsCs_O;YJ] for rate rule [CO-CsCs_O;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['C[CH][O](347)', 'CH3CHO(36)'],
    products = ['CC([O])C(C)[O](749)'],
    transitionState = 'TS3',
    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 = 'reaction4',
    reactants = ['CH3(18)', 'CH3CHOCHO(2801)'],
    products = ['CC([O])C(C)[O](749)'],
    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-CsH_O;CsJ-HHH]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CC([O])C(C)[O](749)'],
    products = ['C[C](O)C(C)[O](2802)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(9.12357e+08,'s^-1'), n=1.25272, Ea=(165.67,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_Cs2] for rate rule [R2H_S;O_rad_out;Cs_H_out_Cs2]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CC([O])C(C)[O](749)'],
    products = ['C[C]([O])C(C)O(2803)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(223829,'s^-1'), n=2.27675, Ea=(75.2806,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;O_rad_out;XH_out]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CC([O])C(C)[O](749)'],
    products = ['[CH2]C(O)C(C)[O](2804)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(124867,'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 6.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C([O])C(C)O(2805)'],
    products = ['CC([O])C(C)[O](749)'],
    transitionState = 'TS8',
    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 = 'reaction9',
    reactants = ['C[CH][O](347)', 'C[CH][O](347)'],
    products = ['CC([O])C(C)[O](749)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(3.67509e+06,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['CC([O])C(C)[O](749)'],
    products = ['CC(=O)C(C)O(2806)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['CC([O])C[O](584)', 'CH2(S)(24)'],
    products = ['CC([O])C(C)[O](749)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['CC([O])C(C)[O](749)'],
    products = ['CC1OOC1C(752)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.62e+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
family: Birad_recombination"""),
)

reaction(
    label = 'reaction13',
    reactants = ['O(4)', 'C[CH]C(C)[O](1711)'],
    products = ['CC([O])C(C)[O](749)'],
    transitionState = 'TS13',
    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/NonDeC;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '558',
    isomers = [
        'CC([O])C(C)[O](749)',
    ],
    reactants = [
        ('CH3CHO(36)', 'CH3CHO(36)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '558',
    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,
)

