species(
    label = 'CCC([O])O[C]=O(10702)',
    structure = SMILES('CCC([O])O[C]=O'),
    E0 = (-209.476,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,271.168,271.219,1624.47,1624.54],'cm^-1')),
        HinderedRotor(inertia=(0.855636,'amu*angstrom^2'), symmetry=1, barrier=(44.6624,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.185122,'amu*angstrom^2'), symmetry=1, barrier=(9.66074,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0022916,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.855702,'amu*angstrom^2'), symmetry=1, barrier=(44.6624,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.09499,0.0497107,-1.94416e-05,-4.13076e-08,4.73455e-11,-25133.4,23.3776], Tmin=(100,'K'), Tmax=(472.693,'K')), NASAPolynomial(coeffs=[4.45123,0.0397868,-1.97305e-05,3.92175e-09,-2.81271e-13,-25468,12.5922], Tmin=(472.693,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-209.476,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCOJ) + radical((O)CJOC)"""),
)

species(
    label = 'C2H5CHO(70)',
    structure = SMILES('CCC=O'),
    E0 = (-204.33,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000],'cm^-1')),
        HinderedRotor(inertia=(0.207559,'amu*angstrom^2'), symmetry=1, barrier=(4.77219,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.208362,'amu*angstrom^2'), symmetry=1, barrier=(4.79065,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3133.67,'J/mol'), sigma=(5.35118,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=489.47 K, Pc=46.4 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.90578,0.0240644,-7.06356e-06,-9.81837e-10,5.55825e-13,-24535.9,13.5806], Tmin=(100,'K'), Tmax=(1712.49,'K')), NASAPolynomial(coeffs=[7.69109,0.0189242,-7.84934e-06,1.38273e-09,-8.99057e-14,-27060.1,-14.6647], Tmin=(1712.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-204.33,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(224.491,'J/(mol*K)'), label="""propanal""", comment="""Thermo library: DFT_QCI_thermo"""),
)

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 = '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 = 'CCC(=O)O[C]=O(10073)',
    structure = SMILES('CCC(=O)O[C]=O'),
    E0 = (-369.526,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,1855,455,950,200,800,960,1120,1280,1440,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (101.081,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.29244,0.0654837,-9.60719e-05,8.36036e-08,-2.93711e-11,-44351.9,25.1162], Tmin=(100,'K'), Tmax=(810.959,'K')), NASAPolynomial(coeffs=[6.53355,0.0305335,-1.45962e-05,2.78957e-09,-1.92916e-13,-44902.8,2.77377], Tmin=(810.959,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-369.526,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + group(Cds-OdOsH) + radical((O)CJOC)"""),
)

species(
    label = 'CC[CH][O](563)',
    structure = SMILES('CC[CH][O]'),
    E0 = (133.127,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,298.357,1774.23],'cm^-1')),
        HinderedRotor(inertia=(0.129074,'amu*angstrom^2'), symmetry=1, barrier=(8.14273,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.00364816,'amu*angstrom^2'), symmetry=1, barrier=(8.14268,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0791,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.1585,0.0245341,-8.42945e-06,1.83944e-10,2.32791e-13,16036.2,14.3859], Tmin=(100,'K'), Tmax=(2077.96,'K')), NASAPolynomial(coeffs=[11.8474,0.0146996,-6.30487e-06,1.09829e-09,-6.9226e-14,10937.4,-37.4679], Tmin=(2077.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.127,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(270.22,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'C2H5(29)',
    structure = SMILES('C[CH2]'),
    E0 = (107.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,1190.6,1642.82,1642.96,3622.23,3622.39],'cm^-1')),
        HinderedRotor(inertia=(0.866817,'amu*angstrom^2'), symmetry=1, barrier=(19.9298,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (29.0611,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(2097.75,'J/mol'), sigma=(4.302,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.5, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(107.874,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), label="""C2H5""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'O=[C]OC=O(3228)',
    structure = SMILES('O=[C]OC=O'),
    E0 = (-288.239,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,1855,455,950,378.551],'cm^-1')),
        HinderedRotor(inertia=(0.0786103,'amu*angstrom^2'), symmetry=1, barrier=(7.9929,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0786049,'amu*angstrom^2'), symmetry=1, barrier=(7.99293,'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=[2.8329,0.027821,-3.45942e-05,2.30646e-08,-6.29065e-12,-34627,15.953], Tmin=(100,'K'), Tmax=(884.076,'K')), NASAPolynomial(coeffs=[6.62733,0.010653,-5.4655e-06,1.09902e-09,-7.91879e-14,-35297.9,-1.88541], Tmin=(884.076,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-288.239,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(124.717,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)"""),
)

species(
    label = 'CC[C](O)O[C]=O(11082)',
    structure = SMILES('CC[C](O)O[C]=O'),
    E0 = (-229.934,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.40984,0.0595847,-5.41625e-05,2.66781e-08,-5.53138e-12,-27563.7,25.548], Tmin=(100,'K'), Tmax=(1124.25,'K')), NASAPolynomial(coeffs=[9.94708,0.0292098,-1.36356e-05,2.64612e-09,-1.8739e-13,-29483.3,-16.6391], Tmin=(1124.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-229.934,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical((O)CJOC) + radical(Cs_P)"""),
)

species(
    label = 'CC[C]([O])OC=O(11083)',
    structure = SMILES('CCC(=O)O[CH][O]'),
    E0 = (-226.955,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.07772,0.0382119,-1.63068e-05,1.95686e-09,1.87319e-14,-27340.4,15.0105], Tmin=(100,'K'), Tmax=(2721.57,'K')), NASAPolynomial(coeffs=[46.2723,-0.0080734,5.34071e-07,-4.4792e-11,7.52747e-15,-56133,-241.502], Tmin=(2721.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-226.955,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cds-OdCsOs) + radical(OCOJ) + radical(OCJO)"""),
)

species(
    label = 'C[CH]C(O)O[C]=O(11084)',
    structure = SMILES('C[CH]C(O)O[C]=O'),
    E0 = (-235.279,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1855,455,950,3615,1277.5,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.31028,0.0567169,-4.59826e-05,1.90776e-08,-3.23362e-12,-28198.9,27.7086], Tmin=(100,'K'), Tmax=(1378.81,'K')), NASAPolynomial(coeffs=[12.4918,0.0242789,-1.06937e-05,2.0152e-09,-1.3995e-13,-31282.3,-29.8275], Tmin=(1378.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-235.279,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical((O)CJOC) + radical(CCJCO)"""),
)

species(
    label = '[CH2]CC(O)O[C]=O(11085)',
    structure = SMILES('[CH2]CC(O)O[C]=O'),
    E0 = (-229.934,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,3615,1277.5,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.40984,0.0595847,-5.41625e-05,2.66781e-08,-5.53138e-12,-27563.7,26.6466], Tmin=(100,'K'), Tmax=(1124.25,'K')), NASAPolynomial(coeffs=[9.94708,0.0292098,-1.36356e-05,2.64612e-09,-1.8739e-13,-29483.3,-15.5405], Tmin=(1124.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-229.934,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(286.849,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(RCCJ) + radical((O)CJOC)"""),
)

species(
    label = 'C[CH]C([O])OC=O(11086)',
    structure = SMILES('C[CH]C([O])OC=O'),
    E0 = (-206.022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96067,0.0448646,-2.36562e-05,4.98584e-09,-3.34406e-13,-24705.4,27.6367], Tmin=(100,'K'), Tmax=(2006.32,'K')), NASAPolynomial(coeffs=[17.9972,0.0190367,-8.9399e-06,1.62221e-09,-1.05469e-13,-32376.9,-63.9782], Tmin=(2006.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-206.022,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCJCO) + radical(CCOJ)"""),
)

species(
    label = '[CH2]CC([O])OC=O(11087)',
    structure = SMILES('[CH2]CC([O])OC=O'),
    E0 = (-200.678,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,459.033,459.041,459.041,459.053],'cm^-1')),
        HinderedRotor(inertia=(0.000800033,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000799999,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.0008,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.000800003,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.38602,0.0446739,-2.40062e-05,5.363e-09,-4.47764e-13,-24087.3,25.3418], Tmin=(100,'K'), Tmax=(2861.55,'K')), NASAPolynomial(coeffs=[29.1063,0.00732164,-4.42567e-06,8.01062e-10,-4.91933e-14,-39379,-131.66], Tmin=(2861.55,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-200.678,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CCOJ) + radical(RCCJ)"""),
)

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 = 'CCC(=O)OC=O(11088)',
    structure = SMILES('CCC(=O)OC=O'),
    E0 = (-565.974,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.72238,0.0548696,-5.67776e-05,3.89833e-08,-1.21884e-11,-67993.3,24.962], Tmin=(100,'K'), Tmax=(746.263,'K')), NASAPolynomial(coeffs=[5.42983,0.0349976,-1.68346e-05,3.30076e-09,-2.34708e-13,-68546.6,8.16075], Tmin=(746.263,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-565.974,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(291.007,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + group(Cds-OdOsH)"""),
)

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 = 'CC([O])O[C]=O(817)',
    structure = SMILES('CC([O])O[C]=O'),
    E0 = (-185.695,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,289.664,1538.34,1540.32],'cm^-1')),
        HinderedRotor(inertia=(0.120632,'amu*angstrom^2'), symmetry=1, barrier=(7.2758,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.730935,'amu*angstrom^2'), symmetry=1, barrier=(44.2588,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.771627,'amu*angstrom^2'), symmetry=1, barrier=(44.2875,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (88.0621,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3873.92,'J/mol'), sigma=(6.28105,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=605.10 K, Pc=35.47 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.21214,0.0433797,-4.99345e-05,4.31142e-08,-1.71858e-11,-22273.4,20.593], Tmin=(100,'K'), Tmax=(689.253,'K')), NASAPolynomial(coeffs=[3.83049,0.0307808,-1.55367e-05,3.09303e-09,-2.212e-13,-22420.3,13.9403], Tmin=(689.253,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-185.695,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(220.334,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical((O)CJOC) + radical(CCOJ)"""),
)

species(
    label = 'CCC1OC(=O)O1(11081)',
    structure = SMILES('CCC1OC(=O)O1'),
    E0 = (-523.342,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (102.089,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.12669,0.0178038,8.39479e-05,-1.2228e-07,4.73494e-11,-62855.1,21.4237], Tmin=(100,'K'), Tmax=(976.743,'K')), NASAPolynomial(coeffs=[16.4235,0.0181243,-6.95127e-06,1.46885e-09,-1.18403e-13,-68456.1,-61.5891], Tmin=(976.743,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-523.342,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsOs) + ring(Cyclobutane)"""),
)

species(
    label = 'CO(12)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'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=[3.5971,-0.00102424,2.83336e-06,-1.75825e-09,3.42587e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.93,'K')), NASAPolynomial(coeffs=[2.92796,0.00181931,-8.35308e-07,1.51269e-10,-9.88872e-15,-14292.7,6.51157], Tmin=(1669.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'CCC([O])[O](3172)',
    structure = SMILES('CCC([O])[O]'),
    E0 = (-29.172,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1380,1390,370,380,2900,435,2750,2800,2850,1350,1500,750,1050,1375,1000,180,2001.39,2003.47],'cm^-1')),
        HinderedRotor(inertia=(0.164747,'amu*angstrom^2'), symmetry=1, barrier=(3.78786,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.166214,'amu*angstrom^2'), symmetry=1, barrier=(3.82159,'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=[2.47585,0.0406137,-5.60044e-05,6.17463e-08,-2.68606e-11,-3460.67,19.7168], Tmin=(100,'K'), Tmax=(802.392,'K')), NASAPolynomial(coeffs=[-0.627181,0.0384738,-1.9086e-05,3.72267e-09,-2.60878e-13,-2395.84,37.5363], Tmin=(802.392,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-29.172,'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-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCOJ)"""),
)

species(
    label = '[C]=O(361)',
    structure = SMILES('[C]=O'),
    E0 = (439.086,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3054.48],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.08916,0.00200416,-1.61661e-05,2.55058e-08,-1.16424e-11,52802.7,4.52505], Tmin=(100,'K'), Tmax=(856.11,'K')), NASAPolynomial(coeffs=[0.961625,0.00569045,-3.48044e-06,7.19202e-10,-5.08041e-14,53738.7,21.4663], Tmin=(856.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(439.086,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CdCdJ2_triplet)"""),
)

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 = 'CC[CH]O[C]=O(2484)',
    structure = SMILES('CC[CH]O[C]=O'),
    E0 = (-39.0379,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,1855,455,950,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,370.432,370.435,370.461],'cm^-1')),
        HinderedRotor(inertia=(0.00122846,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.13326,'amu*angstrom^2'), symmetry=1, barrier=(12.9741,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.13323,'amu*angstrom^2'), symmetry=1, barrier=(12.9739,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.133226,'amu*angstrom^2'), symmetry=1, barrier=(12.9746,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (86.0892,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.04445,0.0585525,-5.73331e-05,2.84751e-08,-5.54459e-12,-4583.32,23.5654], Tmin=(100,'K'), Tmax=(1255.3,'K')), NASAPolynomial(coeffs=[14.6533,0.0151882,-5.51576e-06,9.5597e-10,-6.40255e-14,-7999.98,-45.1839], Tmin=(1255.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-39.0379,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(266.063,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical((O)CJOCC) + radical(CCsJOC(O)H)"""),
)

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 = (-209.476,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-111.228,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-209.476,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-152.332,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-51.4392,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-44.6937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-129.717,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-146.254,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-84.1961,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-167.766,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (165.078,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-146.075,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (234.167,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-201.191,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-135.839,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (409.914,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (203.967,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['CCC([O])O[C]=O(10702)'],
    products = ['C2H5CHO(70)', 'CO2(13)'],
    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)', 'CCC(=O)O[C]=O(10073)'],
    products = ['CCC([O])O[C]=O(10702)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.83701,'m^3/(mol*s)'), n=1.71338, Ea=(46.5052,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_O;HJ] + [CO-NdNd_O;YJ] for rate rule [CO-NdNd_O;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['CO2(13)', 'CC[CH][O](563)'],
    products = ['CCC([O])O[C]=O(10702)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(60.5288,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd-O2d;CJ]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 56.6 to 60.5 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction4',
    reactants = ['C2H5(29)', 'O=[C]OC=O(3228)'],
    products = ['CCC([O])O[C]=O(10702)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(7.94e+10,'cm^3/(mol*s)'), n=0, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(333,'K'), Tmax=(363,'K'), comment="""Estimated using template [CO_O;CsJ-CsHH] for rate rule [CO-NdH_O;CsJ-CsHH]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CCC([O])O[C]=O(10702)'],
    products = ['CC[C](O)O[C]=O(11082)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.43381e+07,'s^-1'), n=1.70481, Ea=(158.036,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_NonDe] for rate rule [R2H_S;O_rad_out;Cs_H_out_NDMustO]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CCC([O])O[C]=O(10702)'],
    products = ['CC[C]([O])OC=O(11083)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(2.9172e+08,'s^-1'), n=1.32036, Ea=(164.782,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_O;Y_rad_out;XH_out] for rate rule [R3H_SS_O;CO_rad_out;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C[CH]C(O)O[C]=O(11084)'],
    products = ['CCC([O])O[C]=O(10702)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(5.71,'s^-1'), n=3.021, Ea=(105.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 319 used for R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]CC(O)O[C]=O(11085)'],
    products = ['CCC([O])O[C]=O(10702)'],
    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 = ['CCC([O])O[C]=O(10702)'],
    products = ['C[CH]C([O])OC=O(11086)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(1.22013e+09,'s^-1'), n=0.9425, Ea=(125.279,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS_OCs;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R4H_SSS_OCs;CO_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]CC([O])OC=O(11087)'],
    products = ['CCC([O])O[C]=O(10702)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(4.06724e+06,'s^-1'), n=1.18977, Ea=(32.9114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;C_rad_out_2H;XH_out] for rate rule [R5H_SSSS;C_rad_out_2H;CO_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['CC[CH][O](563)', '[O][C]=O(669)'],
    products = ['CCC([O])O[C]=O(10702)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.49215e+07,'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
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction12',
    reactants = ['CCC([O])O[C]=O(10702)'],
    products = ['CCC(=O)OC=O(11088)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['CH2(S)(23)', 'CC([O])O[C]=O(817)'],
    products = ['CCC([O])O[C]=O(10702)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['CCC([O])O[C]=O(10702)'],
    products = ['CCC1OC(=O)O1(11081)'],
    transitionState = 'TS14',
    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;Y_rad_out;Opri_rad]
Euclidian distance = 1.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CO(12)', 'CCC([O])[O](3172)'],
    products = ['CCC([O])O[C]=O(10702)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(6.82e+07,'cm^3/(mol*s)'), n=0, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""From training reaction 9 used for COm;O_rad/NonDe
Exact match found for rate rule [COm;O_rad/NonDe]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_COm"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[C]=O(361)', 'CCC([O])[O](3172)'],
    products = ['CCC([O])O[C]=O(10702)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(2711.41,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction17',
    reactants = ['O(4)', 'CC[CH]O[C]=O(2484)'],
    products = ['CCC([O])O[C]=O(10702)'],
    transitionState = 'TS17',
    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/CsO;O_birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

network(
    label = '1999',
    isomers = [
        'CCC([O])O[C]=O(10702)',
    ],
    reactants = [
        ('C2H5CHO(70)', 'CO2(13)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '1999',
    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,
)

