species(
    label = '[CH2]C(O)C(C)[O](1184)',
    structure = SMILES('[CH2]C(O)C(C)[O]'),
    E0 = (-47.295,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,418.195,421.295],'cm^-1')),
        HinderedRotor(inertia=(0.000954239,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0855034,'amu*angstrom^2'), symmetry=1, barrier=(10.7612,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0864167,'amu*angstrom^2'), symmetry=1, barrier=(10.7717,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.086879,'amu*angstrom^2'), symmetry=1, barrier=(10.7709,'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=[0.951666,0.0637474,-5.91791e-05,2.922e-08,-5.82357e-12,-5575.76,25.7038], Tmin=(100,'K'), Tmax=(1205.5,'K')), NASAPolynomial(coeffs=[13.0064,0.0237483,-9.40853e-06,1.69587e-09,-1.15556e-13,-8482.17,-34.7065], Tmin=(1205.5,'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 = 'CH2CHOH(42)',
    structure = SMILES('C=CO'),
    E0 = (-138.725,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1277.5,1000,3010,987.5,1337.5,450,1655],'cm^-1')),
        HinderedRotor(inertia=(1.72808,'amu*angstrom^2'), symmetry=1, barrier=(39.7321,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.11,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""NOx2018"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.28758,0.0197013,1.96383e-06,-1.9439e-08,1.02617e-11,-16537.3,14.1333], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[7.49818,0.0103957,-3.66891e-06,5.85206e-10,-3.47374e-14,-18164.3,-13.8388], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-138.725,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""CH2CHOH""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

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

species(
    label = 'C=C(O)C(C)[O](4716)',
    structure = SMILES('C=C(O)C(C)[O]'),
    E0 = (-173.526,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([350,440,435,1725,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3615,1277.5,1000,1380,1390,370,380,2900,435,331.439,332.514],'cm^-1')),
        HinderedRotor(inertia=(0.198362,'amu*angstrom^2'), symmetry=1, barrier=(15.5316,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.199032,'amu*angstrom^2'), symmetry=1, barrier=(15.5563,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.198135,'amu*angstrom^2'), symmetry=1, barrier=(15.5413,'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=[1.11637,0.0495766,-8.68826e-06,-3.4174e-08,1.94555e-11,-20753.9,23.5605], Tmin=(100,'K'), Tmax=(942.703,'K')), NASAPolynomial(coeffs=[18.2893,0.0112553,-2.68025e-06,4.49556e-10,-3.52443e-14,-25526.7,-66.4172], Tmin=(942.703,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-173.526,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C(O)C(C)=O(4717)',
    structure = SMILES('[CH2]C(O)C(C)=O'),
    E0 = (-216.486,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,375,552.5,462.5,1710,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,427.642],'cm^-1')),
        HinderedRotor(inertia=(0.00092127,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00091588,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0732125,'amu*angstrom^2'), symmetry=1, barrier=(9.40683,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0721316,'amu*angstrom^2'), symmetry=1, barrier=(9.45035,'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=[1.40712,0.0490217,-2.76722e-05,3.02464e-10,3.46394e-12,-25937.1,25.7384], Tmin=(100,'K'), Tmax=(1045.96,'K')), NASAPolynomial(coeffs=[12.8919,0.0201624,-7.88477e-06,1.45721e-09,-1.02508e-13,-29163.5,-34.1237], Tmin=(1045.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-216.486,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'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(CJCO)"""),
)

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

species(
    label = '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 = '[CH2]C(O)C=O(740)',
    structure = SMILES('[CH2]C(O)C=O'),
    E0 = (-161.616,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435],'cm^-1')),
        HinderedRotor(inertia=(0.00277468,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0027782,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.410907,'amu*angstrom^2'), symmetry=1, barrier=(17.7188,'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=[2.16157,0.0325922,-7.29972e-06,-1.58426e-08,8.8477e-12,-19364.7,21.4374], Tmin=(100,'K'), Tmax=(987.001,'K')), NASAPolynomial(coeffs=[11.4526,0.0129208,-4.73227e-06,8.81954e-10,-6.39825e-14,-22074.6,-27.7017], Tmin=(987.001,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-161.616,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CJCO)"""),
)

species(
    label = 'OH(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=CC(C)[O](1661)',
    structure = SMILES('C=CC(C)[O]'),
    E0 = (41.0323,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,460.653,460.79],'cm^-1')),
        HinderedRotor(inertia=(0.0881408,'amu*angstrom^2'), symmetry=1, barrier=(13.2715,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0881192,'amu*angstrom^2'), symmetry=1, barrier=(13.2726,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (71.0978,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.10805,0.0309456,1.3595e-05,-3.86994e-08,1.66088e-11,5012.63,19.9443], Tmin=(100,'K'), Tmax=(988.834,'K')), NASAPolynomial(coeffs=[11.3016,0.0192069,-7.20555e-06,1.35312e-09,-9.81465e-14,1950.16,-30.5978], Tmin=(988.834,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(41.0323,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(274.378,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CC(C)OJ)"""),
)

species(
    label = 'C[C](O)C(C)[O](2474)',
    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=[1.15725,0.0647436,-6.71611e-05,3.97642e-08,-9.79162e-12,-9792.63,23.7646], Tmin=(100,'K'), Tmax=(971.074,'K')), NASAPolynomial(coeffs=[9.71786,0.0294808,-1.26905e-05,2.3683e-09,-1.64058e-13,-11455.2,-17.284], Tmin=(971.074,'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(4718)',
    structure = SMILES('[CH2]C(O)[C](C)O'),
    E0 = (-101.028,'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=[0.723232,0.0753697,-9.80681e-05,7.11054e-08,-2.07746e-11,-12035.9,26.1451], Tmin=(100,'K'), Tmax=(836.053,'K')), NASAPolynomial(coeffs=[10.8038,0.0271408,-1.15391e-05,2.10797e-09,-1.42939e-13,-13721.5,-20.6829], Tmin=(836.053,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-101.028,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'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(CJCO)"""),
)

species(
    label = 'CC([O])C(C)[O](1178)',
    structure = SMILES('CC([O])C(C)[O]'),
    E0 = (-28.5233,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,2750,2770,2790,2810,2830,2850,1350,1400,1450,1500,700,800,1000,1100,1350,1400,900,1100,423.133,423.135,423.157],'cm^-1')),
        HinderedRotor(inertia=(0.0179423,'amu*angstrom^2'), symmetry=1, barrier=(2.27972,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0956389,'amu*angstrom^2'), symmetry=1, barrier=(12.1516,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0956434,'amu*angstrom^2'), symmetry=1, barrier=(12.1517,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.1051,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4094.16,'J/mol'), sigma=(6.90371,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=639.50 K, Pc=28.23 bar (from Joback method)"""),
    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=(1508.09,'K')), NASAPolynomial(coeffs=[14.4246,0.0221145,-8.38091e-06,1.46034e-09,-9.66978e-14,-7370.52,-46.295], Tmin=(1508.09,'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 = 'C[C]([O])C(C)O(2475)',
    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=[1.15726,0.0647436,-6.7161e-05,3.9764e-08,-9.79157e-12,-9792.63,23.7646], Tmin=(100,'K'), Tmax=(971.089,'K')), NASAPolynomial(coeffs=[9.71787,0.0294807,-1.26905e-05,2.3683e-09,-1.64057e-13,-11455.2,-17.2841], Tmin=(971.089,'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 = '[CH2][C](O)C(C)O(4719)',
    structure = SMILES('[CH2][C](O)C(C)O'),
    E0 = (-101.028,'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=[0.723232,0.0753697,-9.80681e-05,7.11054e-08,-2.07746e-11,-12035.9,26.1451], Tmin=(100,'K'), Tmax=(836.053,'K')), NASAPolynomial(coeffs=[10.8038,0.0271408,-1.15391e-05,2.10797e-09,-1.42939e-13,-13721.5,-20.6829], Tmin=(836.053,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-101.028,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'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(CJCO)"""),
)

species(
    label = '[CH2]C(O)C([CH2])O(1246)',
    structure = SMILES('[CH2]C(O)C([CH2])O'),
    E0 = (-66.0667,'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=[0.712982,0.0719991,-8.14946e-05,4.90738e-08,-1.17708e-11,-7827.31,26.6958], Tmin=(100,'K'), Tmax=(1017.06,'K')), NASAPolynomial(coeffs=[13.1873,0.0229377,-9.13521e-06,1.64231e-09,-1.11546e-13,-10364.7,-33.6963], Tmin=(1017.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-66.0667,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'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(CJCO) + radical(CJCO)"""),
)

species(
    label = '[CH2]C([O])C(C)O(2476)',
    structure = SMILES('[CH2]C([O])C(C)O'),
    E0 = (-47.295,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,418.195,421.295],'cm^-1')),
        HinderedRotor(inertia=(0.000954239,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0855034,'amu*angstrom^2'), symmetry=1, barrier=(10.7612,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0864167,'amu*angstrom^2'), symmetry=1, barrier=(10.7717,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.086879,'amu*angstrom^2'), symmetry=1, barrier=(10.7709,'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=[0.951666,0.0637474,-5.91791e-05,2.922e-08,-5.82357e-12,-5575.76,25.7038], Tmin=(100,'K'), Tmax=(1205.5,'K')), NASAPolynomial(coeffs=[13.0064,0.0237483,-9.40853e-06,1.69587e-09,-1.15556e-13,-8482.17,-34.7065], Tmin=(1205.5,'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(CJCO) + radical(CC(C)OJ)"""),
)

species(
    label = 'C=C(O)C(C)O(4720)',
    structure = SMILES('C=C(O)C(C)O'),
    E0 = (-403.887,'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=[0.957108,0.0535275,-1.44389e-05,-2.93501e-08,1.79452e-11,-48454.6,24.3241], Tmin=(100,'K'), Tmax=(940.885,'K')), NASAPolynomial(coeffs=[18.3472,0.01306,-3.27275e-06,5.38584e-10,-4.03552e-14,-53208.2,-66.3848], Tmin=(940.885,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-403.887,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(315.95,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH)"""),
)

species(
    label = 'CC(=O)C(C)O(2477)',
    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,-7.37704e-06,-1.95852e-08,9.941e-12,-51389.7,24.5128], Tmin=(100,'K'), Tmax=(1027,'K')), NASAPolynomial(coeffs=[12.0397,0.024007,-9.45557e-06,1.7657e-09,-1.25353e-13,-54652.4,-31.683], 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 = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(O)C[O](965)',
    structure = SMILES('[CH2]C(O)C[O]'),
    E0 = (-15.5274,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,236.575,1788.76],'cm^-1')),
        HinderedRotor(inertia=(0.133214,'amu*angstrom^2'), symmetry=1, barrier=(4.78504,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.12263,'amu*angstrom^2'), symmetry=1, barrier=(4.8533,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.135091,'amu*angstrom^2'), symmetry=1, barrier=(4.88912,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (74.0785,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3934.9,'J/mol'), sigma=(6.55965,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=614.62 K, Pc=31.63 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.87813,0.0514663,-7.13262e-05,6.22163e-08,-2.20876e-11,-1795.75,21.5316], Tmin=(100,'K'), Tmax=(823.399,'K')), NASAPolynomial(coeffs=[5.03922,0.0277105,-1.27484e-05,2.39974e-09,-1.64655e-13,-2031.58,8.62445], Tmin=(823.399,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-15.5274,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'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(CJCO)"""),
)

species(
    label = 'CC([O])C[CH]O(1183)',
    structure = SMILES('CC([O])C[CH]O'),
    E0 = (-65.9433,'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=[1.06969,0.0666253,-7.11628e-05,4.30287e-08,-1.0743e-11,-7827.45,24.5489], Tmin=(100,'K'), Tmax=(961.834,'K')), NASAPolynomial(coeffs=[10.1275,0.0289564,-1.24177e-05,2.31139e-09,-1.59832e-13,-9569.88,-18.7974], Tmin=(961.834,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-65.9433,'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-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCsJOH)"""),
)

species(
    label = 'CC1OCC1O(1188)',
    structure = SMILES('CC1OCC1O'),
    E0 = (-305.213,'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=[1.88659,0.0338369,3.16029e-05,-7.18097e-08,3.35478e-11,-36620.5,18.6272], Tmin=(100,'K'), Tmax=(877.369,'K')), NASAPolynomial(coeffs=[12.8833,0.0188995,-3.03493e-06,2.34109e-10,-9.37604e-15,-39904.9,-40.7071], Tmin=(877.369,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-305.213,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Oxetane)"""),
)

species(
    label = '[CH2][CH]C(C)OO(4721)',
    structure = SMILES('[CH2][CH]C(C)OO'),
    E0 = (160.392,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,276.461],'cm^-1')),
        HinderedRotor(inertia=(0.00146544,'amu*angstrom^2'), symmetry=1, barrier=(9.38769,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0580799,'amu*angstrom^2'), symmetry=1, barrier=(37.5826,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.113985,'amu*angstrom^2'), symmetry=1, barrier=(6.2078,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.364435,'amu*angstrom^2'), symmetry=1, barrier=(19.6914,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.696769,'amu*angstrom^2'), symmetry=1, barrier=(37.5917,'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=[1.36877,0.060874,-5.4616e-05,2.76195e-08,-5.97589e-12,19382.9,26.2679], Tmin=(100,'K'), Tmax=(1073.21,'K')), NASAPolynomial(coeffs=[9.0331,0.0323077,-1.46893e-05,2.81726e-09,-1.98254e-13,17737.9,-11.2495], Tmin=(1073.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.392,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(311.793,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJCOOH) + radical(RCCJ)"""),
)

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

species(
    label = 'CC([O])[CH]O(2231)',
    structure = SMILES('CC([O])[CH]O'),
    E0 = (-42.163,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,320.843,322.995],'cm^-1')),
        HinderedRotor(inertia=(0.00162763,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.131391,'amu*angstrom^2'), symmetry=1, barrier=(9.78917,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.132571,'amu*angstrom^2'), symmetry=1, barrier=(9.7904,'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=[1.68986,0.0521771,-5.85792e-05,3.66864e-08,-9.35822e-12,-4989.01,20.0755], Tmin=(100,'K'), Tmax=(948.755,'K')), NASAPolynomial(coeffs=[9.18448,0.0205795,-8.62305e-06,1.58361e-09,-1.08566e-13,-6411.13,-15.6876], Tmin=(948.755,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-42.163,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOH) + radical(CC(C)OJ)"""),
)

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

species(
    label = '[CH2]C(O)[CH]C(2450)',
    structure = SMILES('[CH2]C(O)[CH]C'),
    E0 = (95.4345,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,208.196],'cm^-1')),
        HinderedRotor(inertia=(0.00389407,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00388995,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.123961,'amu*angstrom^2'), symmetry=1, barrier=(3.80763,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.123787,'amu*angstrom^2'), symmetry=1, barrier=(3.80541,'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=[1.60717,0.0498047,-3.98259e-05,1.7252e-08,-3.07178e-12,11566.5,22.2154], Tmin=(100,'K'), Tmax=(1321.87,'K')), NASAPolynomial(coeffs=[10.6575,0.0224181,-8.74868e-06,1.57867e-09,-1.07529e-13,9173.84,-23.9728], Tmin=(1321.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(95.4345,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(340.893,'J/(mol*K)'), comment="""Thermo library: CBS_QB3_1dHR + radical(CCJCO) + radical(CJCO)"""),
)

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 = (-47.295,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (49.5555,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (66.7475,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (27.5926,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (20.8051,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (6.60039,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (153.607,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (55.3846,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (118.375,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (110.155,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (70.6442,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (27.9857,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (91.383,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (58.3464,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (301.084,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (16.1052,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (16.1052,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (404.334,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (111.332,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-39.0106,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (267.502,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (339.4,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (338.439,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]C(O)C(C)[O](1184)'],
    products = ['CH2CHOH(42)', '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 = ['H(3)', 'C=C(O)C(C)[O](4716)'],
    products = ['[CH2]C(O)C(C)[O](1184)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(170.641,'m^3/(mol*s)'), n=1.56204, Ea=(11.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;HJ] for rate rule [Cds-OsCs_Cds;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C(O)C(C)=O(4717)'],
    products = ['[CH2]C(O)C(C)[O](1184)'],
    transitionState = 'TS3',
    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 = 'reaction4',
    reactants = ['C[CH][O](176)', 'CH2CHOH(42)'],
    products = ['[CH2]C(O)C(C)[O](1184)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(0.30847,'m^3/(mol*s)'), n=2.06429, Ea=(8.71744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cds_Cds;CJ] + [Cds-OsH_Cds;YJ] for rate rule [Cds-OsH_Cds;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH2][CH]O(284)', 'CH3CHO(37)'],
    products = ['[CH2]C(O)C(C)[O](1184)'],
    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 = ['CH3(17)', '[CH2]C(O)C=O(740)'],
    products = ['[CH2]C(O)C(C)[O](1184)'],
    transitionState = 'TS6',
    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 = 'reaction7',
    reactants = ['OH(5)', 'C=CC(C)[O](1661)'],
    products = ['[CH2]C(O)C(C)[O](1184)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(0.00674586,'m^3/(mol*s)'), n=2.3625, Ea=(84.2031,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CsH_Cds-HH;OJ] for rate rule [Cds-CsH_Cds-HH;OJ_pri]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]C(O)C(C)[O](1184)'],
    products = ['C[C](O)C(C)[O](2474)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(5.265e-07,'s^-1'), n=5.639, Ea=(102.68,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_2H;Cs_H_out_NonDe] for rate rule [R2H_S;C_rad_out_2H;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]C(O)C(C)[O](1184)'],
    products = ['[CH2]C(O)[C](C)O(4718)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(4.56178e+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
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['CC([O])C(C)[O](1178)'],
    products = ['[CH2]C(O)C(C)[O](1184)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['[CH2]C(O)C(C)[O](1184)'],
    products = ['C[C]([O])C(C)O(2475)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(83345.1,'s^-1'), n=2.17519, Ea=(117.939,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;C_rad_out_2H;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]C(O)C(C)[O](1184)'],
    products = ['[CH2][C](O)C(C)O(4719)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(111914,'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
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]C(O)C(C)[O](1184)'],
    products = ['[CH2]C(O)C([CH2])O(1246)'],
    transitionState = 'TS13',
    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 = 'reaction14',
    reactants = ['[CH2]C([O])C(C)O(2476)'],
    products = ['[CH2]C(O)C(C)[O](1184)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(94.0113,'s^-1'), n=2.81534, Ea=(105.641,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;Y_rad_out;O_H_out] + [R4H_SSS;O_rad_out;XH_out] for rate rule [R4H_SSS;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH2][CH]O(284)', 'C[CH][O](176)'],
    products = ['[CH2]C(O)C(C)[O](1184)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['[CH2]C(O)C(C)[O](1184)'],
    products = ['C=C(O)C(C)O(4720)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(7.437e+08,'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
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction17',
    reactants = ['[CH2]C(O)C(C)[O](1184)'],
    products = ['CC(=O)C(C)O(2477)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(7.437e+08,'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
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction18',
    reactants = ['CH2(S)(23)', '[CH2]C(O)C[O](965)'],
    products = ['[CH2]C(O)C(C)[O](1184)'],
    transitionState = 'TS18',
    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 = 'reaction19',
    reactants = ['[CH2]C(O)C(C)[O](1184)'],
    products = ['CC([O])C[CH]O(1183)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.95289e+09,'s^-1'), n=1, Ea=(158.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;C] + [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]C(O)C(C)[O](1184)'],
    products = ['CC1OCC1O(1188)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_2H;Opri_rad]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2][CH]C(C)OO(4721)'],
    products = ['[CH2]C(O)C(C)[O](1184)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(3.01978e+11,'s^-1'), n=0, Ea=(107.111,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2OOH_S;Y_rad_out]
Euclidian distance = 0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['CH2(19)', 'CC([O])[CH]O(2231)'],
    products = ['[CH2]C(O)C(C)[O](1184)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/CsO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction23',
    reactants = ['O(4)', '[CH2]C(O)[CH]C(2450)'],
    products = ['[CH2]C(O)C(C)[O](1184)'],
    transitionState = 'TS23',
    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 = '768',
    isomers = [
        '[CH2]C(O)C(C)[O](1184)',
    ],
    reactants = [
        ('CH2CHOH(42)', 'CH3CHO(37)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '768',
    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,
)

