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Retroene rotor scans #574

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Merged
xiaoruiDong merged 7 commits into from
Mar 30, 2022
Merged

Retroene rotor scans #574

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8161f0c
Add species to thermo library
kspieks Mar 28, 2022
787c73f
Update adj list for p004006
kspieks Mar 28, 2022
b4b31c1
Add more ketoenol training reactions
kspieks Mar 28, 2022
9695c97
Refit ketoenol rate rules
kspieks Mar 28, 2022
7bfdc86
Add 1D rotor scans to thermo library
kspieks Mar 28, 2022
81cfbad
Update values for training reactions
kspieks Mar 28, 2022
638e91a
Refit rate rules
kspieks Mar 28, 2022
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2,496 changes: 2,105 additions & 391 deletions input/kinetics/families/Ketoenol/groups.py
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2,248 changes: 1,904 additions & 344 deletions input/kinetics/families/Ketoenol/rules.py
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1,838 changes: 1,838 additions & 0 deletions input/kinetics/families/Ketoenol/training/dictionary.txt
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1,157 changes: 1,156 additions & 1 deletion input/kinetics/families/Ketoenol/training/reactions.py
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772 changes: 370 additions & 402 deletions input/kinetics/families/Retroene/groups.py
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1,174 changes: 572 additions & 602 deletions input/kinetics/families/Retroene/rules.py
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20 changes: 0 additions & 20 deletions input/kinetics/families/Retroene/training/dictionary.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -1960,26 +1960,6 @@ CHNO
3 *4 C u0 p0 c0 {1,D} {2,D}
4 H u0 p0 c0 {2,S}

C2H4N2O2-2
1 *3 O u0 p2 c0 {5,S} {6,S}
2 O u0 p2 c0 {5,D}
3 *5 N u0 p1 c0 {5,S} {8,S} {9,S}
4 *1 N u0 p1 c0 {6,D} {10,S}
5 *4 C u0 p0 c0 {1,S} {2,D} {3,S}
6 *2 C u0 p0 c0 {1,S} {4,D} {7,S}
7 H u0 p0 c0 {6,S}
8 *6 H u0 p0 c0 {3,S}
9 H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}

CH3NO-2
1 *3 O u0 p2 c0 {3,D}
2 *1 N u0 p1 c0 {3,S} {4,S} {5,S}
3 *2 C u0 p0 c0 {1,D} {2,S} {6,S}
4 H u0 p0 c0 {2,S}
5 *6 H u0 p0 c0 {2,S}
6 H u0 p0 c0 {3,S}

C2H4N2O
1 *1 O u0 p2 c0 {5,D}
2 *3 N u0 p1 c0 {4,S} {5,S} {6,S}
Expand Down
37 changes: 10 additions & 27 deletions input/kinetics/families/Retroene/training/reactions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -855,50 +855,33 @@
index = 65,
label = "C2H4N2O2 <=> CH3NO + CHNO",
degeneracy = 2.0,
kinetics = Arrhenius(A=(2.3103e+06,'s^-1'), n=1.91844, Ea=(215.344,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 2.14216, dn = +|- 0.101085, dEa = +|- 0.521248 kJ/mol"""),
kinetics = Arrhenius(A=(3.86302e+06,'s^-1'), n=1.81611, Ea=(228.248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 3.23831, dn = +|- 0.155918, dEa = +|- 0.803992 kJ/mol"""),
rank = 4,
shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
longDesc =
"""
Original entry: r001085 <=> p001091_0 + p001091_1
Calculated by Kevin Spiekermann
Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001091
opt, freq: wB97X-D3/def2-TZVP
sp: CCSD(T)-F12/cc-pVDZ-F12
Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered)
sp: CCSD(T)-F12a/cc-pVDZ-F12
All species include systematic conformer search and 1D rotor scans
""",
)

entry(
index = 66,
label = "C2H4N2O2-2 <=> CH3NO-2 + CHNO",
degeneracy = 2.0,
kinetics = Arrhenius(A=(1.91827e+10,'s^-1'), n=0.736578, Ea=(60.3985,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.14366, dn = +|- 0.0178114, dEa = +|- 0.0918447 kJ/mol"""),
rank = 4,
shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
longDesc =
"""
Calculated by Kevin Spiekermann
Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001689
opt, freq: wB97X-D3/def2-TZVP
sp: CCSD(T)-F12/cc-pVDZ-F12
Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered)
""",
)

entry(
index = 67,
label = "C2H4N2O <=> CH3NO + CHN",
degeneracy = 1.0,
kinetics = Arrhenius(A=(3.96843e+10,'s^-1'), n=0.78544, Ea=(151.759,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.12608, dn = +|- 0.0157564, dEa = +|- 0.0812481 kJ/mol"""),
kinetics = Arrhenius(A=(9.54463e+09,'s^-1'), n=0.829688, Ea=(151.966,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.298, dn = +|- 0.034609, dEa = +|- 0.178462 kJ/mol"""),
rank = 4,
shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""",
longDesc =
"""
Original entry: r005588 <=> p005591_0 + p001091_1
Calculated by Kevin Spiekermann
Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005591
opt, freq: wB97X-D3/def2-TZVP
sp: CCSD(T)-F12/cc-pVDZ-F12
Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered)
sp: CCSD(T)-F12a/cc-pVDZ-F12
All species include systematic conformer search and 1D rotor scans
""",
)

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