Created
June 19, 2012 20:29
-
-
Save anonymous/2956360 to your computer and use it in GitHub Desktop.
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
################################################################################ | |
# | |
# MEASURE file for Network #579 | |
# | |
# Generated on Wed Jun 13 16:43:36 2012 | |
# | |
################################################################################ | |
species( | |
label="C(OO)[O](562)", | |
SMILES="C(OO)[O]", | |
E0=(-104.633,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,293.918],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.193642,"amu*angstrom^2"), barrier=(11.8711,"kJ/mol"), symmetry=1), | |
HinderedRotor(inertia=(0.193645,"amu*angstrom^2"), barrier=(11.8712,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(831.577,"K"), coeffs=[0.580029,0.0467039,-7.07861e-05,5.42744e-08,-1.61364e-11,-12456.7,22.0229], comment="""Low temperature range polynomial"""),NASA(Tmin=(831.577,"K"), Tmax=(5000,"K"), coeffs=[8.26869,0.00972043,-4.07517e-06,7.92984e-10,-5.8062e-14,-13735.4,-13.6525], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.035*R;(Unweighted) RMS error = 0.031*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(63.0327,"g/mol"), | |
) | |
species( | |
label="CH2O(14)", | |
SMILES="C=O", | |
E0=(-119.646,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=1, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1022.66,"K"), coeffs=[4.3956,-0.00638427,2.64474e-05,-2.46798e-08,7.60843e-12,-14409.7,2.13452], comment="""Low temperature range polynomial"""),NASA(Tmin=(1022.66,"K"), Tmax=(5000,"K"), coeffs=[2.49389,0.00737421,-3.00335e-06,5.62186e-10,-3.95991e-14,-14351.2,9.73594], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 451.307 K. Weighted RMS error = 0.014*R;(Unweighted) RMS error = 0.016*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""), | |
lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")), | |
molecularWeight=(30.026,"g/mol"), | |
) | |
species( | |
label="HO2(20)", | |
SMILES="O[O]", | |
E0=(3.03887,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([1278.55,1278.56,3701.53],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(899.936,"K"), coeffs=[4.03169,-0.00280127,1.54398e-05,-1.74067e-08,6.39229e-12,362.312,4.79994], comment="""Low temperature range polynomial"""),NASA(Tmin=(899.936,"K"), Tmax=(5000,"K"), coeffs=[3.83177,0.00253244,-8.59319e-07,1.56195e-10,-1.13418e-14,218.294,4.74329], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 895.295 K. Weighted RMS error = 0.009*R;(Unweighted) RMS error = 0.009*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.003*R;"""), | |
lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")), | |
molecularWeight=(33.0067,"g/mol"), | |
) | |
species( | |
label="C(=O)OO(243)", | |
SMILES="C(=O)OO", | |
E0=(-301.622,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.753586,"amu*angstrom^2"), barrier=(17.3264,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=1, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(796.975,"K"), coeffs=[-0.89707,0.0522811,-8.82659e-05,7.20836e-08,-2.24913e-11,-36080.1,26.6907], comment="""Low temperature range polynomial"""),NASA(Tmin=(796.975,"K"), Tmax=(5000,"K"), coeffs=[8.16167,0.00681426,-2.6896e-06,4.97458e-10,-3.50684e-14,-37524,-14.9565], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 307.181 K. Weighted RMS error = 0.040*R;(Unweighted) RMS error = 0.022*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(62.0248,"g/mol"), | |
) | |
species( | |
label="H(17)", | |
SMILES="[H]", | |
E0=(211.822,"kJ/mol"), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(3792.72,"K"), coeffs=[2.5,-9.29699e-15,1.31331e-17,-6.08067e-21,8.67442e-25,25473.8,-0.446231], comment="""Low temperature range polynomial"""),NASA(Tmin=(3792.72,"K"), Tmax=(5000,"K"), coeffs=[2.5,-3.60235e-11,1.32223e-14,-2.14613e-18,1.29947e-22,25473.8,-0.446231], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R;(Unweighted) RMS error = 0.000*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.000*R;"""), | |
lennardJones=LennardJones(sigma=(5.949e-10,"m"), epsilon=(5.51294e-21,"J")), | |
molecularWeight=(1.00794,"g/mol"), | |
) | |
species( | |
label="[CH2][O](88)", | |
SMILES="[CH2][O]", | |
E0=(194.425,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1259.49,"K"), coeffs=[0.993333,0.0174866,-1.86452e-05,1.00432e-08,-2.10486e-12,23515.8,19.4111], comment="""Low temperature range polynomial"""),NASA(Tmin=(1259.49,"K"), Tmax=(5000,"K"), coeffs=[4.73444,0.00441008,-1.64809e-06,2.92906e-10,-1.99405e-14,22668.3,0.875665], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.042*R;(Unweighted) RMS error = 0.018*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.005*R;"""), | |
lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")), | |
molecularWeight=(30.026,"g/mol"), | |
) | |
species( | |
label="[CH](OO)[O](705)", | |
SMILES="[CH](OO)[O]", | |
E0=(93.4575,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1310,387.5,850,1000,180],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.00131012,"amu*angstrom^2"), barrier=(2.74286,"kJ/mol"), symmetry=1), | |
HinderedRotor(inertia=(0.971992,"amu*angstrom^2"), barrier=(22.348,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(779.145,"K"), coeffs=[2.76166,0.0343796,-7.02455e-05,7.96582e-08,-3.39708e-11,11273.9,14.7501], comment="""Low temperature range polynomial"""),NASA(Tmin=(779.145,"K"), Tmax=(5000,"K"), coeffs=[1.74912,0.0223091,-1.37618e-05,2.88242e-09,-2.08753e-13,11955.8,22.7461], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.041*R;(Unweighted) RMS error = 0.060*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.029*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(62.0248,"g/mol"), | |
) | |
species( | |
label="OH(19)", | |
SMILES="[OH]", | |
E0=(30.5007,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3299.85],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(966.605,"K"), coeffs=[3.50534,0.00114433,-4.2813e-06,5.34165e-09,-2.01187e-12,3663.55,1.92833], comment="""Low temperature range polynomial"""),NASA(Tmin=(966.605,"K"), Tmax=(5000,"K"), coeffs=[3.07958,0.000645439,1.20381e-09,-3.1661e-11,3.68145e-15,3851.48,4.51424], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 673.902 K. Weighted RMS error = 0.005*R;(Unweighted) RMS error = 0.005*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.003*R;"""), | |
lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")), | |
molecularWeight=(17.0073,"g/mol"), | |
) | |
species( | |
label="C([O])[O](559)", | |
SMILES="C([O])[O]", | |
E0=(41.4311,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,483.982,4000],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1801.02,"K"), coeffs=[4.27305,0.00457819,6.74631e-06,-7.2162e-09,1.61117e-12,4959.87,5.88453], comment="""Low temperature range polynomial"""),NASA(Tmin=(1801.02,"K"), Tmax=(5000,"K"), coeffs=[8.40044,0.00762746,-5.96759e-06,1.25609e-09,-8.76472e-14,1491.91,-21.9565], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 990.311 K. Weighted RMS error = 0.040*R;(Unweighted) RMS error = 0.025*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.008*R;"""), | |
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")), | |
molecularWeight=(46.0254,"g/mol"), | |
) | |
species( | |
label="C(O[O])[O](1016)", | |
SMILES="C(O[O])[O]", | |
E0=(40.2166,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,4000],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.511747,"amu*angstrom^2"), barrier=(11.7661,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(805.048,"K"), coeffs=[2.99076,0.0299859,-6.3989e-05,7.54447e-08,-3.23504e-11,4861.61,13.3081], comment="""Low temperature range polynomial"""),NASA(Tmin=(805.048,"K"), Tmax=(5000,"K"), coeffs=[0.389845,0.0229029,-1.35156e-05,2.77867e-09,-1.98762e-13,5928.68,29.3184], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.037*R;(Unweighted) RMS error = 0.054*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.032*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(62.0248,"g/mol"), | |
) | |
species( | |
label="[CH](OO)O(1017)", | |
SMILES="[CH](OO)O", | |
E0=(-124.467,"kJ/mol"), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(781.02,"K"), coeffs=[2.66749,0.036485,-7.06264e-05,7.90261e-08,-3.35447e-11,-14933,15.4153], comment="""Low temperature range polynomial"""),NASA(Tmin=(781.02,"K"), Tmax=(5000,"K"), coeffs=[1.68468,0.0243819,-1.44695e-05,2.99827e-09,-2.16148e-13,-14256.8,23.2599], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.042*R;(Unweighted) RMS error = 0.062*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.030*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(63.0327,"g/mol"), | |
) | |
species( | |
label="C(O[O])O(173)", | |
SMILES="C(O[O])O", | |
E0=(-177.707,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,492.5,1135,1000],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.134355,"amu*angstrom^2"), barrier=(3.08908,"kJ/mol"), symmetry=1), | |
HinderedRotor(inertia=(0.137552,"amu*angstrom^2"), barrier=(3.16259,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(806.668,"K"), coeffs=[2.89526,0.0321102,-6.44541e-05,7.4957e-08,-3.20074e-11,-21345.2,13.9778], comment="""Low temperature range polynomial"""),NASA(Tmin=(806.668,"K"), Tmax=(5000,"K"), coeffs=[0.32495,0.0249764,-1.42237e-05,2.89459e-09,-2.06163e-13,-20283.7,29.8348], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.038*R;(Unweighted) RMS error = 0.055*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.032*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(63.0327,"g/mol"), | |
) | |
species( | |
label="O(18)", | |
SMILES="[O]", | |
E0=(243.357,"kJ/mol"), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(3792.72,"K"), coeffs=[2.5,-9.29699e-15,1.31331e-17,-6.08067e-21,8.67442e-25,29266.6,4.07318], comment="""Low temperature range polynomial"""),NASA(Tmin=(3792.72,"K"), Tmax=(5000,"K"), coeffs=[2.5,-3.60235e-11,1.32223e-14,-2.14613e-18,1.29947e-22,29266.6,4.07318], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R;(Unweighted) RMS error = 0.000*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.004*R;"""), | |
lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")), | |
molecularWeight=(15.9994,"g/mol"), | |
) | |
species( | |
label="[CH2]OO(96)", | |
SMILES="[CH2]OO", | |
E0=(48.8247,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(2.05043,"amu*angstrom^2"), barrier=(47.1434,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1630.16,"K"), coeffs=[3.12222,0.0184835,-1.23191e-05,4.11161e-09,-5.66153e-13,5900.36,9.35927], comment="""Low temperature range polynomial"""),NASA(Tmin=(1630.16,"K"), Tmax=(5000,"K"), coeffs=[6.76119,0.00955441,-4.10306e-06,7.516e-10,-5.08675e-14,4713.94,-9.97498], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.015*R;(Unweighted) RMS error = 0.013*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.025*R;"""), | |
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")), | |
molecularWeight=(47.0333,"g/mol"), | |
) | |
species( | |
label="Ar(16)", | |
SMILES="[Ar]", | |
E0=(-6.17973,"kJ/mol"), | |
thermo=MultiNASA(Tmin=(298,"K"), Tmax=(5000,"K"), polynomials=[NASA(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366]),NASA(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366])]), | |
lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")), | |
molecularWeight=(39.348,"g/mol"), | |
collisionModel=SingleExponentialDown(alpha0=20334.2, T0=None, n=None), | |
) | |
################################################################################ | |
isomer("C(OO)[O](562)") | |
reactants("CH2O(14)", "HO2(20)") | |
################################################################################ | |
reaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(2.74112e+10,"cm^3/(mol*s)"), n=0.566667, Ea=(15852.7,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Cd/H2_Cd/H2;O_pri_rad)) + (Average of Ct/H_Ct/H;O_pri_rad) + (Average of Cd/H2;O_rad/NonDe + Cd/H/Nd;O_rad/NonDe + Cd/Nd2;O_rad/NonDe))Explicit rate rule for (CZ,O_rad)) [CO/H2_O,O_rad/NonDe]"""), | |
transitionState=TransitionState( | |
E0=(-100.754,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["C(=O)OO(243)", "H(17)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(1e+11,"cm^3/(mol*s)"), n=0, Ea=(49789.6,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (CO_O,H_rad)) [CO/H/Nd_O,H_rad]"""), | |
transitionState=TransitionState( | |
E0=(-40.0106,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["HO2(20)", "[CH2][O](88)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Y_rad)) [O_rad/NonDe,Y_rad]"""), | |
transitionState=TransitionState( | |
E0=(197.464,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["H(17)", "[CH](OO)[O](705)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), Tmin=(300,"K"), Tmax=(1500,"K"), comment="""Matched rule 491 Y_rad;H_rad in R_Recombination/rules | |
Multiplied by reaction path degeneracy 1"""), | |
transitionState=TransitionState( | |
E0=(305.28,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["OH(19)", "C([O])[O](559)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(4e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (O_pri_rad,O_sec_rad)) [O_pri_rad,O_rad/NonDe]"""), | |
transitionState=TransitionState( | |
E0=(71.9318,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["H(17)", "C(O[O])[O](1016)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (H_rad,Y_rad)) [H_rad,O_rad/NonDe]"""), | |
transitionState=TransitionState( | |
E0=(252.039,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["C(OO)[O](562)"], | |
products=["[CH](OO)O(1017)"], | |
kinetics=Arrhenius(A=(2.28641e+08,"s^-1"), n=1.20049, Ea=(144810,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC) + (Average of Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC))) + (Average of (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC)))) + (Average of (Average of R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of (Average of R5H_SSSD;O_rad_out;Cd_H_out_singleH))) + (Average of R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd) + (Average of (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleH) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleNd) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleDe)) + (Average of (Average of R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH)) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_2H)) + (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs))) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2) + R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of (Average of R4H_SSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H))) + (Average of R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2) + (Average of (Average of R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R5H_SSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R6H_SSSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of (Average of (Average of R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs) + R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))))) + (Average of R7H_OOCs4;O_rad_out;Cs_H_out_2H + (Average of (Average of R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2)))) + (Average of (Average of R4H_SDS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2)))) + (Average of (Average of R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_2H) + (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe) + (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) + (Average of (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe)))) + (Average of (Average of (Average of R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H + Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H)) + (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H)) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H))) + (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)))))Explicit rate rule for (RnH,Y_rad_out,XH_out)) [Others-R2H_S,O_rad_out,Cs_H_out_OOH/H] | |
Kinetics were estimated in this direction instead of the reverse because: | |
Both directions are estimates, but this direction is exothermic. | |
dHrxn(298 K)=-18.84 kJ/mol"""), | |
transitionState=TransitionState( | |
E0=(40.1773,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["C(OO)[O](562)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Arrhenius(A=(1.14321e+08,"s^-1"), n=1.20049, Ea=(144810,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC) + (Average of Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC))) + (Average of (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC)))) + (Average of (Average of R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of (Average of R5H_SSSD;O_rad_out;Cd_H_out_singleH))) + (Average of R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd) + (Average of (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleH) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleNd) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleDe)) + (Average of (Average of R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH)) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_2H)) + (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs))) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2) + R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of (Average of R4H_SSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H))) + (Average of R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2) + (Average of (Average of R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R5H_SSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R6H_SSSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of (Average of (Average of R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs) + R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))))) + (Average of R7H_OOCs4;O_rad_out;Cs_H_out_2H + (Average of (Average of R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2)))) + (Average of (Average of R4H_SDS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2)))) + (Average of (Average of R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_2H) + (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe) + (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) + (Average of (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe)))) + (Average of (Average of (Average of R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H + Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H)) + (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H)) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H))) + (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)))))Explicit rate rule for (RnH,Y_rad_out,XH_out)) [R4H_SSS,O_rad_out,O_H_out] | |
Kinetics were estimated in this direction instead of the reverse because: | |
Both directions are estimates, but this direction is exothermic. | |
dHrxn(298 K)=-72.81 kJ/mol"""), | |
transitionState=TransitionState( | |
E0=(40.1773,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["O(18)", "[CH2]OO(96)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Oa)) [C_rad/H2/O,Oa]"""), | |
transitionState=TransitionState( | |
E0=(292.182,"kJ/mol"), | |
), | |
) | |
################################################################################ | |
bathGas = { | |
"Ar(16)": 1, | |
} | |
temperatures(Tmin=(290,"K"), Tmax=(3500,"K"), count=8) | |
pressures(Pmin=(0.02,"bar"), Pmax=(100,"bar"), count=5) | |
energies(dE=(1,"kcal/mol"), count=200) | |
method("modified strong collision") | |
interpolationModel("chebyshev", 6, 4) | |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
################################################################################ | |
# | |
# MEASURE file for Network #579 | |
# | |
# Generated on Wed Jun 13 16:44:31 2012 | |
# | |
################################################################################ | |
species( | |
label="C(OO)[O](562)", | |
SMILES="C(OO)[O]", | |
E0=(-104.633,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,293.918],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.193642,"amu*angstrom^2"), barrier=(11.8711,"kJ/mol"), symmetry=1), | |
HinderedRotor(inertia=(0.193645,"amu*angstrom^2"), barrier=(11.8712,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(831.577,"K"), coeffs=[0.580029,0.0467039,-7.07861e-05,5.42744e-08,-1.61364e-11,-12456.7,22.0229], comment="""Low temperature range polynomial"""),NASA(Tmin=(831.577,"K"), Tmax=(5000,"K"), coeffs=[8.26869,0.00972043,-4.07517e-06,7.92984e-10,-5.8062e-14,-13735.4,-13.6525], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.035*R;(Unweighted) RMS error = 0.031*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(63.0327,"g/mol"), | |
) | |
species( | |
label="C(O[O])O(173)", | |
SMILES="C(O[O])O", | |
E0=(-177.707,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,492.5,1135,1000],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.134355,"amu*angstrom^2"), barrier=(3.08908,"kJ/mol"), symmetry=1), | |
HinderedRotor(inertia=(0.137552,"amu*angstrom^2"), barrier=(3.16259,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(806.668,"K"), coeffs=[2.89526,0.0321102,-6.44541e-05,7.4957e-08,-3.20074e-11,-21345.2,13.9778], comment="""Low temperature range polynomial"""),NASA(Tmin=(806.668,"K"), Tmax=(5000,"K"), coeffs=[0.32495,0.0249764,-1.42237e-05,2.89459e-09,-2.06163e-13,-20283.7,29.8348], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.038*R;(Unweighted) RMS error = 0.055*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.032*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(63.0327,"g/mol"), | |
) | |
species( | |
label="CH2O(14)", | |
SMILES="C=O", | |
E0=(-119.646,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=1, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1022.66,"K"), coeffs=[4.3956,-0.00638427,2.64474e-05,-2.46798e-08,7.60843e-12,-14409.7,2.13452], comment="""Low temperature range polynomial"""),NASA(Tmin=(1022.66,"K"), Tmax=(5000,"K"), coeffs=[2.49389,0.00737421,-3.00335e-06,5.62186e-10,-3.95991e-14,-14351.2,9.73594], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 451.307 K. Weighted RMS error = 0.014*R;(Unweighted) RMS error = 0.016*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""), | |
lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")), | |
molecularWeight=(30.026,"g/mol"), | |
) | |
species( | |
label="HO2(20)", | |
SMILES="O[O]", | |
E0=(3.03887,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([1278.55,1278.56,3701.53],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(899.936,"K"), coeffs=[4.03169,-0.00280127,1.54398e-05,-1.74067e-08,6.39229e-12,362.312,4.79994], comment="""Low temperature range polynomial"""),NASA(Tmin=(899.936,"K"), Tmax=(5000,"K"), coeffs=[3.83177,0.00253244,-8.59319e-07,1.56195e-10,-1.13418e-14,218.294,4.74329], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 895.295 K. Weighted RMS error = 0.009*R;(Unweighted) RMS error = 0.009*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.003*R;"""), | |
lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")), | |
molecularWeight=(33.0067,"g/mol"), | |
) | |
species( | |
label="O2(2)", | |
SMILES="[O][O]", | |
E0=(-8.80538,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([1489.66],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(944.191,"K"), coeffs=[3.91332,-0.00381294,1.15572e-05,-1.11285e-08,3.66567e-12,-1079.64,3.08733], comment="""Low temperature range polynomial"""),NASA(Tmin=(944.191,"K"), Tmax=(5000,"K"), coeffs=[3.19612,0.00155964,-6.86282e-07,1.346e-10,-9.78943e-15,-1048.25,5.95524], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.005*R;(Unweighted) RMS error = 0.005*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""), | |
lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")), | |
molecularWeight=(31.9988,"g/mol"), | |
) | |
species( | |
label="CH2OH(28)", | |
SMILES="[CH2]O", | |
E0=(-27.6153,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,916.95,3761.2],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.0106003,"amu*angstrom^2"), barrier=(6.32449,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(902.306,"K"), coeffs=[3.61831,0.00523906,1.09168e-05,-1.78655e-08,7.42668e-12,-3308.67,6.76255], comment="""Low temperature range polynomial"""),NASA(Tmin=(902.306,"K"), Tmax=(5000,"K"), coeffs=[5.05851,0.00592383,-1.97358e-06,3.41486e-10,-2.36561e-14,-3856.35,-1.63219], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 872.495 K. Weighted RMS error = 0.016*R;(Unweighted) RMS error = 0.015*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.004*R;"""), | |
lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")), | |
molecularWeight=(31.0339,"g/mol"), | |
) | |
species( | |
label="C(=O)OO(243)", | |
SMILES="C(=O)OO", | |
E0=(-301.622,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.753586,"amu*angstrom^2"), barrier=(17.3264,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=1, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(796.975,"K"), coeffs=[-0.89707,0.0522811,-8.82659e-05,7.20836e-08,-2.24913e-11,-36080.1,26.6907], comment="""Low temperature range polynomial"""),NASA(Tmin=(796.975,"K"), Tmax=(5000,"K"), coeffs=[8.16167,0.00681426,-2.6896e-06,4.97458e-10,-3.50684e-14,-37524,-14.9565], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 307.181 K. Weighted RMS error = 0.040*R;(Unweighted) RMS error = 0.022*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(62.0248,"g/mol"), | |
) | |
species( | |
label="H(17)", | |
SMILES="[H]", | |
E0=(211.822,"kJ/mol"), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(3792.72,"K"), coeffs=[2.5,-9.29699e-15,1.31331e-17,-6.08067e-21,8.67442e-25,25473.8,-0.446231], comment="""Low temperature range polynomial"""),NASA(Tmin=(3792.72,"K"), Tmax=(5000,"K"), coeffs=[2.5,-3.60235e-11,1.32223e-14,-2.14613e-18,1.29947e-22,25473.8,-0.446231], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R;(Unweighted) RMS error = 0.000*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.000*R;"""), | |
lennardJones=LennardJones(sigma=(5.949e-10,"m"), epsilon=(5.51294e-21,"J")), | |
molecularWeight=(1.00794,"g/mol"), | |
) | |
species( | |
label="[CH2][O](88)", | |
SMILES="[CH2][O]", | |
E0=(194.425,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1259.49,"K"), coeffs=[0.993333,0.0174866,-1.86452e-05,1.00432e-08,-2.10486e-12,23515.8,19.4111], comment="""Low temperature range polynomial"""),NASA(Tmin=(1259.49,"K"), Tmax=(5000,"K"), coeffs=[4.73444,0.00441008,-1.64809e-06,2.92906e-10,-1.99405e-14,22668.3,0.875665], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.042*R;(Unweighted) RMS error = 0.018*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.005*R;"""), | |
lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")), | |
molecularWeight=(30.026,"g/mol"), | |
) | |
species( | |
label="[CH](OO)[O](705)", | |
SMILES="[CH](OO)[O]", | |
E0=(93.4575,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1310,387.5,850,1000,180],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.00131012,"amu*angstrom^2"), barrier=(2.74286,"kJ/mol"), symmetry=1), | |
HinderedRotor(inertia=(0.971992,"amu*angstrom^2"), barrier=(22.348,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(779.145,"K"), coeffs=[2.76166,0.0343796,-7.02455e-05,7.96582e-08,-3.39708e-11,11273.9,14.7501], comment="""Low temperature range polynomial"""),NASA(Tmin=(779.145,"K"), Tmax=(5000,"K"), coeffs=[1.74912,0.0223091,-1.37618e-05,2.88242e-09,-2.08753e-13,11955.8,22.7461], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.041*R;(Unweighted) RMS error = 0.060*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.029*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(62.0248,"g/mol"), | |
) | |
species( | |
label="OH(19)", | |
SMILES="[OH]", | |
E0=(30.5007,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3299.85],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(966.605,"K"), coeffs=[3.50534,0.00114433,-4.2813e-06,5.34165e-09,-2.01187e-12,3663.55,1.92833], comment="""Low temperature range polynomial"""),NASA(Tmin=(966.605,"K"), Tmax=(5000,"K"), coeffs=[3.07958,0.000645439,1.20381e-09,-3.1661e-11,3.68145e-15,3851.48,4.51424], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 673.902 K. Weighted RMS error = 0.005*R;(Unweighted) RMS error = 0.005*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.003*R;"""), | |
lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")), | |
molecularWeight=(17.0073,"g/mol"), | |
) | |
species( | |
label="C([O])[O](559)", | |
SMILES="C([O])[O]", | |
E0=(41.4311,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,483.982,4000],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1801.02,"K"), coeffs=[4.27305,0.00457819,6.74631e-06,-7.2162e-09,1.61117e-12,4959.87,5.88453], comment="""Low temperature range polynomial"""),NASA(Tmin=(1801.02,"K"), Tmax=(5000,"K"), coeffs=[8.40044,0.00762746,-5.96759e-06,1.25609e-09,-8.76472e-14,1491.91,-21.9565], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 990.311 K. Weighted RMS error = 0.040*R;(Unweighted) RMS error = 0.025*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.008*R;"""), | |
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")), | |
molecularWeight=(46.0254,"g/mol"), | |
) | |
species( | |
label="C(O[O])[O](1016)", | |
SMILES="C(O[O])[O]", | |
E0=(40.2166,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,4000],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.511747,"amu*angstrom^2"), barrier=(11.7661,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(805.048,"K"), coeffs=[2.99076,0.0299859,-6.3989e-05,7.54447e-08,-3.23504e-11,4861.61,13.3081], comment="""Low temperature range polynomial"""),NASA(Tmin=(805.048,"K"), Tmax=(5000,"K"), coeffs=[0.389845,0.0229029,-1.35156e-05,2.77867e-09,-1.98762e-13,5928.68,29.3184], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.037*R;(Unweighted) RMS error = 0.054*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.032*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(62.0248,"g/mol"), | |
) | |
species( | |
label="[CH](OO)O(1017)", | |
SMILES="[CH](OO)O", | |
E0=(-124.467,"kJ/mol"), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(781.02,"K"), coeffs=[2.66749,0.036485,-7.06264e-05,7.90261e-08,-3.35447e-11,-14933,15.4153], comment="""Low temperature range polynomial"""),NASA(Tmin=(781.02,"K"), Tmax=(5000,"K"), coeffs=[1.68468,0.0243819,-1.44695e-05,2.99827e-09,-2.16148e-13,-14256.8,23.2599], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.042*R;(Unweighted) RMS error = 0.062*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.030*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(63.0327,"g/mol"), | |
) | |
species( | |
label="O(18)", | |
SMILES="[O]", | |
E0=(243.357,"kJ/mol"), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(3792.72,"K"), coeffs=[2.5,-9.29699e-15,1.31331e-17,-6.08067e-21,8.67442e-25,29266.6,4.07318], comment="""Low temperature range polynomial"""),NASA(Tmin=(3792.72,"K"), Tmax=(5000,"K"), coeffs=[2.5,-3.60235e-11,1.32223e-14,-2.14613e-18,1.29947e-22,29266.6,4.07318], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R;(Unweighted) RMS error = 0.000*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.004*R;"""), | |
lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")), | |
molecularWeight=(15.9994,"g/mol"), | |
) | |
species( | |
label="[CH2]OO(96)", | |
SMILES="[CH2]OO", | |
E0=(48.8247,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(2.05043,"amu*angstrom^2"), barrier=(47.1434,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1630.16,"K"), coeffs=[3.12222,0.0184835,-1.23191e-05,4.11161e-09,-5.66153e-13,5900.36,9.35927], comment="""Low temperature range polynomial"""),NASA(Tmin=(1630.16,"K"), Tmax=(5000,"K"), coeffs=[6.76119,0.00955441,-4.10306e-06,7.516e-10,-5.08675e-14,4713.94,-9.97498], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.015*R;(Unweighted) RMS error = 0.013*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.025*R;"""), | |
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")), | |
molecularWeight=(47.0333,"g/mol"), | |
) | |
species( | |
label="[CH2]O[O](97)", | |
SMILES="[CH2]O[O]", | |
E0=(200.831,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,841.829,841.933],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.168457,"amu*angstrom^2"), barrier=(3.87316,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(852.711,"K"), coeffs=[3.37298,0.0150685,-1.78472e-05,1.49573e-08,-5.24984e-12,24171.7,9.21854], comment="""Low temperature range polynomial"""),NASA(Tmin=(852.711,"K"), Tmax=(5000,"K"), coeffs=[3.92666,0.00989747,-4.22334e-06,7.66194e-10,-5.14866e-14,24170.8,7.18425], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.008*R;(Unweighted) RMS error = 0.012*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.028*R;"""), | |
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")), | |
molecularWeight=(46.0254,"g/mol"), | |
) | |
species( | |
label="[CH](O[O])O(868)", | |
SMILES="[CH](O[O])O", | |
E0=(27.5394,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,492.5,1135,1000],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.328091,"amu*angstrom^2"), barrier=(7.54345,"kJ/mol"), symmetry=1), | |
HinderedRotor(inertia=(0.000657475,"amu*angstrom^2"), barrier=(7.46501,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(824.905,"K"), coeffs=[2.92283,0.0329425,-7.51427e-05,8.7265e-08,-3.62999e-11,3337.97,15.2608], comment="""Low temperature range polynomial"""),NASA(Tmin=(824.905,"K"), Tmax=(5000,"K"), coeffs=[0.220002,0.0225048,-1.33509e-05,2.72693e-09,-1.93452e-13,4584.93,32.6355], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.036*R;(Unweighted) RMS error = 0.050*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.029*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(62.0248,"g/mol"), | |
) | |
species( | |
label="C(O)[O](561)", | |
SMILES="C(O)[O]", | |
E0=(-176.512,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,180],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.000611355,"amu*angstrom^2"), barrier=(6.94136,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1794.12,"K"), coeffs=[4.19467,0.00669001,6.0281e-06,-7.1338e-09,1.62206e-12,-21250.2,7.16048], comment="""Low temperature range polynomial"""),NASA(Tmin=(1794.12,"K"), Tmax=(5000,"K"), coeffs=[8.72187,0.00900699,-6.2849e-06,1.29701e-09,-8.99654e-14,-24872,-22.8933], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 971.572 K. Weighted RMS error = 0.040*R;(Unweighted) RMS error = 0.025*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.009*R;"""), | |
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")), | |
molecularWeight=(47.0333,"g/mol"), | |
) | |
species( | |
label="Ar(16)", | |
SMILES="[Ar]", | |
E0=(-6.17973,"kJ/mol"), | |
thermo=MultiNASA(Tmin=(298,"K"), Tmax=(5000,"K"), polynomials=[NASA(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366]),NASA(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366])]), | |
lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")), | |
molecularWeight=(39.348,"g/mol"), | |
collisionModel=SingleExponentialDown(alpha0=20334.2, T0=None, n=None), | |
) | |
################################################################################ | |
isomer("C(OO)[O](562)") | |
isomer("C(O[O])O(173)") | |
reactants("CH2O(14)", "HO2(20)") | |
reactants("O2(2)", "CH2OH(28)") | |
################################################################################ | |
reaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(2.74112e+10,"cm^3/(mol*s)"), n=0.566667, Ea=(15852.7,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Cd/H2_Cd/H2;O_pri_rad)) + (Average of Ct/H_Ct/H;O_pri_rad) + (Average of Cd/H2;O_rad/NonDe + Cd/H/Nd;O_rad/NonDe + Cd/Nd2;O_rad/NonDe))Explicit rate rule for (CZ,O_rad)) [CO/H2_O,O_rad/NonDe]"""), | |
transitionState=TransitionState( | |
E0=(-100.754,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["C(=O)OO(243)", "H(17)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(1e+11,"cm^3/(mol*s)"), n=0, Ea=(49789.6,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (CO_O,H_rad)) [CO/H/Nd_O,H_rad]"""), | |
transitionState=TransitionState( | |
E0=(-40.0106,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["HO2(20)", "[CH2][O](88)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Y_rad)) [O_rad/NonDe,Y_rad]"""), | |
transitionState=TransitionState( | |
E0=(197.464,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["H(17)", "[CH](OO)[O](705)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), Tmin=(300,"K"), Tmax=(1500,"K"), comment="""Matched rule 491 Y_rad;H_rad in R_Recombination/rules | |
Multiplied by reaction path degeneracy 1"""), | |
transitionState=TransitionState( | |
E0=(305.28,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["OH(19)", "C([O])[O](559)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(4e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (O_pri_rad,O_sec_rad)) [O_pri_rad,O_rad/NonDe]"""), | |
transitionState=TransitionState( | |
E0=(71.9318,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["H(17)", "C(O[O])[O](1016)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (H_rad,Y_rad)) [H_rad,O_rad/NonDe]"""), | |
transitionState=TransitionState( | |
E0=(252.039,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["C(OO)[O](562)"], | |
products=["[CH](OO)O(1017)"], | |
kinetics=Arrhenius(A=(2.28641e+08,"s^-1"), n=1.20049, Ea=(144810,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC) + (Average of Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC))) + (Average of (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC)))) + (Average of (Average of R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of (Average of R5H_SSSD;O_rad_out;Cd_H_out_singleH))) + (Average of R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd) + (Average of (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleH) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleNd) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleDe)) + (Average of (Average of R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH)) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_2H)) + (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs))) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2) + R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of (Average of R4H_SSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H))) + (Average of R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2) + (Average of (Average of R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R5H_SSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R6H_SSSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of (Average of (Average of R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs) + R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))))) + (Average of R7H_OOCs4;O_rad_out;Cs_H_out_2H + (Average of (Average of R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2)))) + (Average of (Average of R4H_SDS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2)))) + (Average of (Average of R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_2H) + (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe) + (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) + (Average of (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe)))) + (Average of (Average of (Average of R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H + Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H)) + (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H)) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H))) + (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)))))Explicit rate rule for (RnH,Y_rad_out,XH_out)) [Others-R2H_S,O_rad_out,Cs_H_out_OOH/H] | |
Kinetics were estimated in this direction instead of the reverse because: | |
Both directions are estimates, but this direction is exothermic. | |
dHrxn(298 K)=-18.84 kJ/mol"""), | |
transitionState=TransitionState( | |
E0=(40.1773,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["C(OO)[O](562)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Arrhenius(A=(1.14321e+08,"s^-1"), n=1.20049, Ea=(144810,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC) + (Average of Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC))) + (Average of (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC)))) + (Average of (Average of R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of (Average of R5H_SSSD;O_rad_out;Cd_H_out_singleH))) + (Average of R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd) + (Average of (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleH) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleNd) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleDe)) + (Average of (Average of R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH)) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_2H)) + (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs))) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2) + R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of (Average of R4H_SSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H))) + (Average of R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2) + (Average of (Average of R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R5H_SSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R6H_SSSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of (Average of (Average of R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs) + R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))))) + (Average of R7H_OOCs4;O_rad_out;Cs_H_out_2H + (Average of (Average of R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2)))) + (Average of (Average of R4H_SDS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2)))) + (Average of (Average of R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_2H) + (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe) + (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) + (Average of (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe)))) + (Average of (Average of (Average of R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H + Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H)) + (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H)) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H))) + (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)))))Explicit rate rule for (RnH,Y_rad_out,XH_out)) [R4H_SSS,O_rad_out,O_H_out] | |
Kinetics were estimated in this direction instead of the reverse because: | |
Both directions are estimates, but this direction is exothermic. | |
dHrxn(298 K)=-72.81 kJ/mol"""), | |
transitionState=TransitionState( | |
E0=(40.1773,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["O(18)", "[CH2]OO(96)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Oa)) [C_rad/H2/O,Oa]"""), | |
transitionState=TransitionState( | |
E0=(292.182,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["O2(2)", "CH2OH(28)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Arrhenius(A=(4.52e+12,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (O2_birad,C_pri_rad)) [O2_birad,C_rad/H2/O]"""), | |
transitionState=TransitionState( | |
E0=(-36.4207,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["OH(19)", "[CH2]O[O](97)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Y_rad)) [O_pri_rad,C_rad/H2/O]"""), | |
transitionState=TransitionState( | |
E0=(231.331,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["H(17)", "[CH](O[O])O(868)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Arrhenius(A=(5e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Cs_rad,H_rad)) [C_rad/H/O2,H_rad]"""), | |
transitionState=TransitionState( | |
E0=(239.362,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["H(17)", "C(O[O])[O](1016)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (H_rad,Y_rad)) [H_rad,O_rad/NonDe]"""), | |
transitionState=TransitionState( | |
E0=(252.039,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["C(O[O])O(173)"], | |
products=["[CH](OO)O(1017)"], | |
kinetics=Arrhenius(A=(6e+08,"s^-1"), n=1.23, Ea=(154180,"J/mol"), T0=(1,"K"), Tmin=(300,"K"), Tmax=(1500,"K"), comment="""Matched rule 850 R3H_SS_OC;O_rad_out;Cs_H_out_H/NonDeO in intra_H_migration/rules | |
Multiplied by reaction path degeneracy 2 | |
Kinetics were estimated in this direction instead of the reverse because: | |
This direction matched an entry in intra_H_migration/rules, the other was just an estimate. | |
dHrxn(298 K)=53.97 kJ/mol"""), | |
transitionState=TransitionState( | |
E0=(-23.527,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["C(O[O])O(173)"], | |
products=["CH2O(14)", "HO2(20)"], | |
kinetics=Arrhenius(A=(6.813e+10,"s^-1","*|/",10), n=0.439, Ea=(61100.6,"J/mol"), T0=(1,"K"), Tmin=(600,"K"), Tmax=(2000,"K"), comment="""Matched rule 848 OCOO in HO2_Elimination_from_PeroxyRadical/rules | |
Multiplied by reaction path degeneracy 1Ea raised from 49.8 to 61.1 kJ/mol to match endothermicity of reaction."""), | |
transitionState=TransitionState( | |
E0=(-116.607,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["O(18)", "C(O)[O](561)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Oa)) [O_rad/NonDe,Oa]"""), | |
transitionState=TransitionState( | |
E0=(66.8449,"kJ/mol"), | |
), | |
) | |
################################################################################ | |
bathGas = { | |
"Ar(16)": 1, | |
} | |
temperatures(Tmin=(290,"K"), Tmax=(3500,"K"), count=8) | |
pressures(Pmin=(0.02,"bar"), Pmax=(100,"bar"), count=5) | |
energies(dE=(1,"kcal/mol"), count=200) | |
method("modified strong collision") | |
interpolationModel("chebyshev", 6, 4) | |
################################################################################ | |
pdepreaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["C(OO)[O](562)"], | |
kinetics=Chebyshev( | |
Tmin=(290,"K"), | |
Tmax=(3500,"K"), | |
Pmin=(0.02,"bar"), | |
Pmax=(100,"bar"), | |
coeffs=[ | |
[0.371553, 1.84739, -0.00141132, -0.000747759], | |
[1.17541, 0.00226789, 0.00152363, 0.000805177], | |
[0.305795, -0.0012228, -0.000820699, -0.000432975], | |
[0.173628, -0.00012297, -8.46683e-05, -4.65972e-05], | |
[0.114994, -3.46418e-05, -2.29247e-05, -1.18011e-05], | |
[0.0244073, -0.000115649, -7.78348e-05, -4.12571e-05], | |
], | |
kunits="m^3/(mol*s)", | |
), | |
) | |
pdepreaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["C(=O)OO(243)", "H(17)"], | |
kinetics=Chebyshev( | |
Tmin=(290,"K"), | |
Tmax=(3500,"K"), | |
Pmin=(0.02,"bar"), | |
Pmax=(100,"bar"), | |
coeffs=[ | |
[-4.66601, -0.00718914, -0.00481199, -0.00252686], | |
[7.13498, 0.0101287, 0.00676612, 0.00354088], | |
[0.262708, -0.00518557, -0.00345224, -0.00179595], | |
[0.120284, 0.00116645, 0.000762937, 0.000384538], | |
[-0.0330794, -0.000244731, -0.000155894, -7.4725e-05], | |
[0.0407543, -0.000174319, -0.000119494, -6.52799e-05], | |
], | |
kunits="m^3/(mol*s)", | |
), | |
) | |
pdepreaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["HO2(20)", "[CH2][O](88)"], | |
kinetics=Chebyshev( | |
Tmin=(290,"K"), | |
Tmax=(3500,"K"), | |
Pmin=(0.02,"bar"), | |
Pmax=(100,"bar"), | |
coeffs=[ | |
[-22.1058, -0.055831, -0.0351627, -0.0165219], | |
[25.9413, 0.08117, 0.0504608, 0.0230957], | |
[-0.034418, -0.0337342, -0.0200622, -0.00833116], | |
[-0.0281262, 0.00530801, 0.00241599, 0.00028411], | |
[-0.0156245, 0.00147592, 0.00125321, 0.000878681], | |
[-0.00523533, -0.0017259, -0.00108443, -0.000500786], | |
], | |
kunits="m^3/(mol*s)", | |
), | |
) | |
pdepreaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["H(17)", "[CH](OO)[O](705)"], | |
kinetics=Chebyshev( | |
Tmin=(290,"K"), | |
Tmax=(3500,"K"), | |
Pmin=(0.02,"bar"), | |
Pmax=(100,"bar"), | |
coeffs=[ | |
[-35.0518, -0.0780417, -0.0476986, -0.0211129], | |
[35.4855, 0.113761, 0.0682883, 0.0290616], | |
[0.0919608, -0.0452186, -0.0252975, -0.00901825], | |
[-0.0177194, 0.00584017, 0.00175442, -0.000891324], | |
[-0.0319173, 0.00190444, 0.0017828, 0.00133321], | |
[-0.0331881, -0.00111205, -0.000698892, -0.000306284], | |
], | |
kunits="m^3/(mol*s)", | |
), | |
) | |
pdepreaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["OH(19)", "C([O])[O](559)"], | |
kinetics=Chebyshev( | |
Tmin=(290,"K"), | |
Tmax=(3500,"K"), | |
Pmin=(0.02,"bar"), | |
Pmax=(100,"bar"), | |
coeffs=[ | |
[-10.7632, -0.0231419, -0.0151897, -0.00770754], | |
[15.8387, 0.0337053, 0.0220021, 0.0110535], | |
[-0.0272898, -0.0156599, -0.0100788, -0.00493183], | |
[-0.0714475, 0.00331046, 0.00199994, 0.000857437], | |
[-0.0668061, 0.000147054, 0.000169281, 0.000151671], | |
[-0.0495987, -0.00073753, -0.000495899, -0.000261964], | |
], | |
kunits="m^3/(mol*s)", | |
), | |
) | |
pdepreaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["H(17)", "C(O[O])[O](1016)"], | |
kinetics=Chebyshev( | |
Tmin=(290,"K"), | |
Tmax=(3500,"K"), | |
Pmin=(0.02,"bar"), | |
Pmax=(100,"bar"), | |
coeffs=[ | |
[-30.2855, -0.0710338, -0.0438396, -0.0197909], | |
[30.8778, 0.103454, 0.0628126, 0.0273864], | |
[0.0251141, -0.0415996, -0.023757, -0.00894217], | |
[-0.0344665, 0.00543982, 0.00187338, -0.000518576], | |
[-0.0397443, 0.00217771, 0.00183679, 0.00126512], | |
[-0.033874, -0.00165011, -0.00100043, -0.000420525], | |
], | |
kunits="m^3/(mol*s)", | |
), | |
) | |
pdepreaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["[CH](OO)O(1017)"], | |
kinetics=Chebyshev( | |
Tmin=(290,"K"), | |
Tmax=(3500,"K"), | |
Pmin=(0.02,"bar"), | |
Pmax=(100,"bar"), | |
coeffs=[ | |
[-11.538, -0.0183711, -0.0121341, -0.00622597], | |
[14.1113, 0.0262467, 0.0172549, 0.00877962], | |
[0.449398, -0.0123644, -0.00804341, -0.00401497], | |
[0.144776, 0.00254452, 0.00157345, 0.000710013], | |
[0.0445535, -8.12166e-07, 4.31116e-05, 6.15426e-05], | |
[0.00797995, -0.000569828, -0.000384035, -0.00020382], | |
], | |
kunits="m^3/(mol*s)", | |
), | |
) | |
pdepreaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Chebyshev( | |
Tmin=(290,"K"), | |
Tmax=(3500,"K"), | |
Pmin=(0.02,"bar"), | |
Pmax=(100,"bar"), | |
coeffs=[ | |
[-11.839, -0.0183711, -0.0121341, -0.00622597], | |
[14.1113, 0.0262467, 0.0172549, 0.00877962], | |
[0.449398, -0.0123644, -0.00804341, -0.00401497], | |
[0.144776, 0.00254452, 0.00157345, 0.000710013], | |
[0.0445535, -8.12166e-07, 4.31116e-05, 6.15426e-05], | |
[0.00797995, -0.000569828, -0.000384035, -0.00020382], | |
], | |
kunits="m^3/(mol*s)", | |
), | |
) | |
pdepreaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["O(18)", "[CH2]OO(96)"], | |
kinetics=Chebyshev( | |
Tmin=(290,"K"), | |
Tmax=(3500,"K"), | |
Pmin=(0.02,"bar"), | |
Pmax=(100,"bar"), | |
coeffs=[ | |
[-34.2541, -0.0782077, -0.0478047, -0.0211634], | |
[34.2397, 0.113916, 0.0683948, 0.0291178], | |
[0.145859, -0.0450253, -0.0251985, -0.00899115], | |
[0.0597228, 0.00534313, 0.00147533, -0.000992797], | |
[0.0268483, 0.00234647, 0.00202, 0.00140834], | |
[0.0100234, -0.00133165, -0.000797896, -0.000318097], | |
], | |
kunits="m^3/(mol*s)", | |
), | |
) | |
pdepreaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["O2(2)", "CH2OH(28)"], | |
kinetics=Chebyshev( | |
Tmin=(290,"K"), | |
Tmax=(3500,"K"), | |
Pmin=(0.02,"bar"), | |
Pmax=(100,"bar"), | |
coeffs=[ | |
[-1.50089, -0.461804, -0.191911, -0.0276239], | |
[6.84108, 0.461088, 0.162409, 2.02954e-05], | |
[-0.147956, 0.044382, 0.0463064, 0.0252749], | |
[-0.156927, -0.0301777, -0.00680307, 0.00701992], | |
[-0.0980618, -0.0202961, -0.0114626, -0.002984], | |
[-0.0511128, -0.00249948, -0.00337682, -0.00294466], | |
], | |
kunits="m^3/(mol*s)", | |
), | |
) | |
pdepreaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["OH(19)", "[CH2]O[O](97)"], | |
kinetics=Chebyshev( | |
Tmin=(290,"K"), | |
Tmax=(3500,"K"), | |
Pmin=(0.02,"bar"), | |
Pmax=(100,"bar"), | |
coeffs=[ | |
[-27.1553, -0.0864094, -0.0536139, -0.0244593], | |
[29.1545, 0.103744, 0.0629168, 0.0273489], | |
[0.0473023, -0.0157677, -0.00778118, -0.0016995], | |
[-0.0466656, -0.00398314, -0.00310952, -0.00198896], | |
[-0.0441844, -0.000851281, -0.000617434, -0.000375543], | |
[-0.0311044, 0.000371031, 0.000284557, 0.000180301], | |
], | |
kunits="m^3/(mol*s)", | |
), | |
) | |
pdepreaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["H(17)", "[CH](O[O])O(868)"], | |
kinetics=Chebyshev( | |
Tmin=(290,"K"), | |
Tmax=(3500,"K"), | |
Pmin=(0.02,"bar"), | |
Pmax=(100,"bar"), | |
coeffs=[ | |
[-27.8318, -0.0869445, -0.0538707, -0.0245085], | |
[29.7723, 0.10522, 0.0637116, 0.0276028], | |
[-0.000923386, -0.0170229, -0.00847908, -0.00194528], | |
[-0.105275, -0.00384033, -0.0030658, -0.00200911], | |
[-0.0981514, -0.000507527, -0.000404102, -0.000279011], | |
[-0.0733271, 0.000169497, 0.000181869, 0.00015417], | |
], | |
kunits="m^3/(mol*s)", | |
), | |
) | |
pdepreaction( | |
reactants=["CH2O(14)", "HO2(20)"], | |
products=["O(18)", "C(O)[O](561)"], | |
kinetics=Chebyshev( | |
Tmin=(290,"K"), | |
Tmax=(3500,"K"), | |
Pmin=(0.02,"bar"), | |
Pmax=(100,"bar"), | |
coeffs=[ | |
[-12.2377, -0.176344, -0.0992548, -0.0366037], | |
[15.0847, 0.206653, 0.110732, 0.0355793], | |
[-0.119338, -0.019241, -0.00332514, 0.00565778], | |
[-0.132112, -0.0125194, -0.00857405, -0.00432693], | |
[-0.10286, -0.00335925, -0.00272485, -0.00187645], | |
[-0.0722092, 0.000834377, 0.000533522, 0.000225508], | |
], | |
kunits="m^3/(mol*s)", | |
), | |
) | |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
################################################################################ | |
# | |
# MEASURE file for Network #580 | |
# | |
# Generated on Wed Jun 13 16:41:20 2012 | |
# | |
################################################################################ | |
species( | |
label="C(O[O])O(173)", | |
SMILES="C(O[O])O", | |
E0=(-177.707,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,492.5,1135,1000],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.134355,"amu*angstrom^2"), barrier=(3.08908,"kJ/mol"), symmetry=1), | |
HinderedRotor(inertia=(0.137552,"amu*angstrom^2"), barrier=(3.16259,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(806.668,"K"), coeffs=[2.89526,0.0321102,-6.44541e-05,7.4957e-08,-3.20074e-11,-21345.2,13.9778], comment="""Low temperature range polynomial"""),NASA(Tmin=(806.668,"K"), Tmax=(5000,"K"), coeffs=[0.32495,0.0249764,-1.42237e-05,2.89459e-09,-2.06163e-13,-20283.7,29.8348], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.038*R;(Unweighted) RMS error = 0.055*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.032*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(63.0327,"g/mol"), | |
) | |
species( | |
label="CH2O(14)", | |
SMILES="C=O", | |
E0=(-119.646,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=1, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1022.66,"K"), coeffs=[4.3956,-0.00638427,2.64474e-05,-2.46798e-08,7.60843e-12,-14409.7,2.13452], comment="""Low temperature range polynomial"""),NASA(Tmin=(1022.66,"K"), Tmax=(5000,"K"), coeffs=[2.49389,0.00737421,-3.00335e-06,5.62186e-10,-3.95991e-14,-14351.2,9.73594], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 451.307 K. Weighted RMS error = 0.014*R;(Unweighted) RMS error = 0.016*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""), | |
lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")), | |
molecularWeight=(30.026,"g/mol"), | |
) | |
species( | |
label="HO2(20)", | |
SMILES="O[O]", | |
E0=(3.03887,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([1278.55,1278.56,3701.53],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(899.936,"K"), coeffs=[4.03169,-0.00280127,1.54398e-05,-1.74067e-08,6.39229e-12,362.312,4.79994], comment="""Low temperature range polynomial"""),NASA(Tmin=(899.936,"K"), Tmax=(5000,"K"), coeffs=[3.83177,0.00253244,-8.59319e-07,1.56195e-10,-1.13418e-14,218.294,4.74329], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 895.295 K. Weighted RMS error = 0.009*R;(Unweighted) RMS error = 0.009*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.003*R;"""), | |
lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")), | |
molecularWeight=(33.0067,"g/mol"), | |
) | |
species( | |
label="O2(2)", | |
SMILES="[O][O]", | |
E0=(-8.80538,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([1489.66],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(944.191,"K"), coeffs=[3.91332,-0.00381294,1.15572e-05,-1.11285e-08,3.66567e-12,-1079.64,3.08733], comment="""Low temperature range polynomial"""),NASA(Tmin=(944.191,"K"), Tmax=(5000,"K"), coeffs=[3.19612,0.00155964,-6.86282e-07,1.346e-10,-9.78943e-15,-1048.25,5.95524], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.005*R;(Unweighted) RMS error = 0.005*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""), | |
lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")), | |
molecularWeight=(31.9988,"g/mol"), | |
) | |
species( | |
label="CH2OH(28)", | |
SMILES="[CH2]O", | |
E0=(-27.6153,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,916.95,3761.2],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.0106003,"amu*angstrom^2"), barrier=(6.32449,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(902.306,"K"), coeffs=[3.61831,0.00523906,1.09168e-05,-1.78655e-08,7.42668e-12,-3308.67,6.76255], comment="""Low temperature range polynomial"""),NASA(Tmin=(902.306,"K"), Tmax=(5000,"K"), coeffs=[5.05851,0.00592383,-1.97358e-06,3.41486e-10,-2.36561e-14,-3856.35,-1.63219], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 872.495 K. Weighted RMS error = 0.016*R;(Unweighted) RMS error = 0.015*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.004*R;"""), | |
lennardJones=LennardJones(sigma=(4.443e-10,"m"), epsilon=(1.52838e-21,"J")), | |
molecularWeight=(31.0339,"g/mol"), | |
) | |
species( | |
label="OH(19)", | |
SMILES="[OH]", | |
E0=(30.5007,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3299.85],"cm^-1")), | |
torsions=[ | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(966.605,"K"), coeffs=[3.50534,0.00114433,-4.2813e-06,5.34165e-09,-2.01187e-12,3663.55,1.92833], comment="""Low temperature range polynomial"""),NASA(Tmin=(966.605,"K"), Tmax=(5000,"K"), coeffs=[3.07958,0.000645439,1.20381e-09,-3.1661e-11,3.68145e-15,3851.48,4.51424], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 673.902 K. Weighted RMS error = 0.005*R;(Unweighted) RMS error = 0.005*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.003*R;"""), | |
lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")), | |
molecularWeight=(17.0073,"g/mol"), | |
) | |
species( | |
label="[CH2]O[O](97)", | |
SMILES="[CH2]O[O]", | |
E0=(200.831,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,841.829,841.933],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.168457,"amu*angstrom^2"), barrier=(3.87316,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(852.711,"K"), coeffs=[3.37298,0.0150685,-1.78472e-05,1.49573e-08,-5.24984e-12,24171.7,9.21854], comment="""Low temperature range polynomial"""),NASA(Tmin=(852.711,"K"), Tmax=(5000,"K"), coeffs=[3.92666,0.00989747,-4.22334e-06,7.66194e-10,-5.14866e-14,24170.8,7.18425], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.008*R;(Unweighted) RMS error = 0.012*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.028*R;"""), | |
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")), | |
molecularWeight=(46.0254,"g/mol"), | |
) | |
species( | |
label="H(17)", | |
SMILES="[H]", | |
E0=(211.822,"kJ/mol"), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(3792.72,"K"), coeffs=[2.5,-9.29699e-15,1.31331e-17,-6.08067e-21,8.67442e-25,25473.8,-0.446231], comment="""Low temperature range polynomial"""),NASA(Tmin=(3792.72,"K"), Tmax=(5000,"K"), coeffs=[2.5,-3.60235e-11,1.32223e-14,-2.14613e-18,1.29947e-22,25473.8,-0.446231], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R;(Unweighted) RMS error = 0.000*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.000*R;"""), | |
lennardJones=LennardJones(sigma=(5.949e-10,"m"), epsilon=(5.51294e-21,"J")), | |
molecularWeight=(1.00794,"g/mol"), | |
) | |
species( | |
label="[CH](O[O])O(868)", | |
SMILES="[CH](O[O])O", | |
E0=(27.5394,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,3615,1277.5,1000,492.5,1135,1000],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.328091,"amu*angstrom^2"), barrier=(7.54345,"kJ/mol"), symmetry=1), | |
HinderedRotor(inertia=(0.000657475,"amu*angstrom^2"), barrier=(7.46501,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(824.905,"K"), coeffs=[2.92283,0.0329425,-7.51427e-05,8.7265e-08,-3.62999e-11,3337.97,15.2608], comment="""Low temperature range polynomial"""),NASA(Tmin=(824.905,"K"), Tmax=(5000,"K"), coeffs=[0.220002,0.0225048,-1.33509e-05,2.72693e-09,-1.93452e-13,4584.93,32.6355], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.036*R;(Unweighted) RMS error = 0.050*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.029*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(62.0248,"g/mol"), | |
) | |
species( | |
label="C(O[O])[O](1016)", | |
SMILES="C(O[O])[O]", | |
E0=(40.2166,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,4000],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.511747,"amu*angstrom^2"), barrier=(11.7661,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=3, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(805.048,"K"), coeffs=[2.99076,0.0299859,-6.3989e-05,7.54447e-08,-3.23504e-11,4861.61,13.3081], comment="""Low temperature range polynomial"""),NASA(Tmin=(805.048,"K"), Tmax=(5000,"K"), coeffs=[0.389845,0.0229029,-1.35156e-05,2.77867e-09,-1.98762e-13,5928.68,29.3184], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.037*R;(Unweighted) RMS error = 0.054*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.032*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(62.0248,"g/mol"), | |
) | |
species( | |
label="[CH](OO)O(1017)", | |
SMILES="[CH](OO)O", | |
E0=(-124.467,"kJ/mol"), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(781.02,"K"), coeffs=[2.66749,0.036485,-7.06264e-05,7.90261e-08,-3.35447e-11,-14933,15.4153], comment="""Low temperature range polynomial"""),NASA(Tmin=(781.02,"K"), Tmax=(5000,"K"), coeffs=[1.68468,0.0243819,-1.44695e-05,2.99827e-09,-2.16148e-13,-14256.8,23.2599], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.042*R;(Unweighted) RMS error = 0.062*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.030*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(63.0327,"g/mol"), | |
) | |
species( | |
label="C(OO)[O](562)", | |
SMILES="C(OO)[O]", | |
E0=(-104.633,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1310,387.5,850,1000,293.918],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.193642,"amu*angstrom^2"), barrier=(11.8711,"kJ/mol"), symmetry=1), | |
HinderedRotor(inertia=(0.193645,"amu*angstrom^2"), barrier=(11.8712,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(831.577,"K"), coeffs=[0.580029,0.0467039,-7.07861e-05,5.42744e-08,-1.61364e-11,-12456.7,22.0229], comment="""Low temperature range polynomial"""),NASA(Tmin=(831.577,"K"), Tmax=(5000,"K"), coeffs=[8.26869,0.00972043,-4.07517e-06,7.92984e-10,-5.8062e-14,-13735.4,-13.6525], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 300 K. Weighted RMS error = 0.035*R;(Unweighted) RMS error = 0.031*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.002*R;"""), | |
lennardJones=LennardJones(sigma=(4.687e-10,"m"), epsilon=(7.33678e-21,"J")), | |
molecularWeight=(63.0327,"g/mol"), | |
) | |
species( | |
label="O(18)", | |
SMILES="[O]", | |
E0=(243.357,"kJ/mol"), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(3792.72,"K"), coeffs=[2.5,-9.29699e-15,1.31331e-17,-6.08067e-21,8.67442e-25,29266.6,4.07318], comment="""Low temperature range polynomial"""),NASA(Tmin=(3792.72,"K"), Tmax=(5000,"K"), coeffs=[2.5,-3.60235e-11,1.32223e-14,-2.14613e-18,1.29947e-22,29266.6,4.07318], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R;(Unweighted) RMS error = 0.000*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.004*R;"""), | |
lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")), | |
molecularWeight=(15.9994,"g/mol"), | |
) | |
species( | |
label="C(O)[O](561)", | |
SMILES="C(O)[O]", | |
E0=(-176.512,"kJ/mol"), | |
states=States( | |
vibrations=HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,3615,1277.5,1000,180],"cm^-1")), | |
torsions=[ | |
HinderedRotor(inertia=(0.000611355,"amu*angstrom^2"), barrier=(6.94136,"kJ/mol"), symmetry=1), | |
], | |
frequencyScaleFactor=1.0, | |
spinMultiplicity=2, | |
), | |
thermo=MultiNASA(Tmin=100, Tmax=5000, polynomials=[NASA(Tmin=(100,"K"), Tmax=(1794.12,"K"), coeffs=[4.19467,0.00669001,6.0281e-06,-7.1338e-09,1.62206e-12,-21250.2,7.16048], comment="""Low temperature range polynomial"""),NASA(Tmin=(1794.12,"K"), Tmax=(5000,"K"), coeffs=[8.72187,0.00900699,-6.2849e-06,1.29701e-09,-8.99654e-14,-24872,-22.8933], comment="""High temperature range polynomial""")], comment="""NASA function fitted to Wilhoit function with B = 971.572 K. Weighted RMS error = 0.040*R;(Unweighted) RMS error = 0.025*R;Wilhoit polynomial fit to ThermoData with RMS error = 0.009*R;"""), | |
lennardJones=LennardJones(sigma=(5.118e-10,"m"), epsilon=(3.27352e-21,"J")), | |
molecularWeight=(47.0333,"g/mol"), | |
) | |
species( | |
label="Ar(16)", | |
SMILES="[Ar]", | |
E0=(-6.17973,"kJ/mol"), | |
thermo=MultiNASA(Tmin=(298,"K"), Tmax=(5000,"K"), polynomials=[NASA(Tmin=(298,"K"), Tmax=(1000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366]),NASA(Tmin=(1000,"K"), Tmax=(5000,"K"), coeffs=[2.5,0,0,0,0,-745.375,4.366])]), | |
lennardJones=LennardJones(sigma=(3.758e-10,"m"), epsilon=(2.05165e-21,"J")), | |
molecularWeight=(39.348,"g/mol"), | |
collisionModel=SingleExponentialDown(alpha0=20334.2, T0=None, n=None), | |
) | |
################################################################################ | |
isomer("C(O[O])O(173)") | |
reactants("CH2O(14)", "HO2(20)") | |
reactants("O2(2)", "CH2OH(28)") | |
################################################################################ | |
reaction( | |
reactants=["C(O[O])O(173)"], | |
products=["CH2O(14)", "HO2(20)"], | |
kinetics=Arrhenius(A=(6.813e+10,"s^-1","*|/",10), n=0.439, Ea=(61100.6,"J/mol"), T0=(1,"K"), Tmin=(600,"K"), Tmax=(2000,"K"), comment="""Matched rule 848 OCOO in HO2_Elimination_from_PeroxyRadical/rules | |
Multiplied by reaction path degeneracy 1Ea raised from 49.8 to 61.1 kJ/mol to match endothermicity of reaction."""), | |
transitionState=TransitionState( | |
E0=(-116.607,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["O2(2)", "CH2OH(28)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Arrhenius(A=(4.52e+12,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (O2_birad,C_pri_rad)) [O2_birad,C_rad/H2/O]"""), | |
transitionState=TransitionState( | |
E0=(-36.4207,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["OH(19)", "[CH2]O[O](97)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Y_rad)) [O_pri_rad,C_rad/H2/O]"""), | |
transitionState=TransitionState( | |
E0=(231.331,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["H(17)", "[CH](O[O])O(868)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Arrhenius(A=(5e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Cs_rad,H_rad)) [C_rad/H/O2,H_rad]"""), | |
transitionState=TransitionState( | |
E0=(239.362,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["H(17)", "C(O[O])[O](1016)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (H_rad,Y_rad)) [H_rad,O_rad/NonDe]"""), | |
transitionState=TransitionState( | |
E0=(252.039,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["C(O[O])O(173)"], | |
products=["[CH](OO)O(1017)"], | |
kinetics=Arrhenius(A=(6e+08,"s^-1"), n=1.23, Ea=(154180,"J/mol"), T0=(1,"K"), Tmin=(300,"K"), Tmax=(1500,"K"), comment="""Matched rule 850 R3H_SS_OC;O_rad_out;Cs_H_out_H/NonDeO in intra_H_migration/rules | |
Multiplied by reaction path degeneracy 2 | |
Kinetics were estimated in this direction instead of the reverse because: | |
This direction matched an entry in intra_H_migration/rules, the other was just an estimate. | |
dHrxn(298 K)=53.97 kJ/mol"""), | |
transitionState=TransitionState( | |
E0=(-23.527,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["C(OO)[O](562)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Arrhenius(A=(1.14321e+08,"s^-1"), n=1.20049, Ea=(144810,"J/mol"), T0=(1,"K"), comment="""(Average of (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC) + (Average of Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC))) + (Average of (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC)))) + (Average of (Average of R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of (Average of R5H_SSSD;O_rad_out;Cd_H_out_singleH))) + (Average of R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd) + (Average of (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleH) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleNd) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleDe)) + (Average of (Average of R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH)) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_2H)) + (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs))) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2) + R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of (Average of R4H_SSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H))) + (Average of R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2) + (Average of (Average of R4H_SSS_OO(Cs/Cs)Cs;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R5H_SSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R6H_SSSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO)) + (Average of (Average of (Average of (Average of R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs) + R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))))) + (Average of R7H_OOCs4;O_rad_out;Cs_H_out_2H + (Average of (Average of R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2)))) + (Average of (Average of R4H_SDS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2)))) + (Average of (Average of R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_2H) + (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe) + (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) + (Average of (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe)))) + (Average of (Average of (Average of R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H + Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H)) + (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H)) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H))) + (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)))))Explicit rate rule for (RnH,Y_rad_out,XH_out)) [R4H_SSS,O_rad_out,O_H_out] | |
Kinetics were estimated in this direction instead of the reverse because: | |
Both directions are estimates, but this direction is exothermic. | |
dHrxn(298 K)=-72.81 kJ/mol"""), | |
transitionState=TransitionState( | |
E0=(40.1773,"kJ/mol"), | |
), | |
) | |
reaction( | |
reactants=["O(18)", "C(O)[O](561)"], | |
products=["C(O[O])O(173)"], | |
kinetics=Arrhenius(A=(1e+13,"cm^3/(mol*s)"), n=0, Ea=(0,"J/mol"), T0=(1,"K"), comment="""(Average of Explicit rate rule for (Y_rad,Oa)) [O_rad/NonDe,Oa]"""), | |
transitionState=TransitionState( | |
E0=(66.8449,"kJ/mol"), | |
), | |
) | |
################################################################################ | |
bathGas = { | |
"Ar(16)": 1, | |
} | |
temperatures(Tmin=(290,"K"), Tmax=(3500,"K"), count=8) | |
pressures(Pmin=(0.02,"bar"), Pmax=(100,"bar"), count=5) | |
energies(dE=(1,"kcal/mol"), count=200) | |
method("modified strong collision") | |
interpolationModel("chebyshev", 6, 4) | |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment