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fix LithiumPrimaryKinetics2
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@mjohnson541
mjohnson541 committed Jun 4, 2023
1 parent 79226aa commit af4e38c
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37 changes: 0 additions & 37 deletions input/kinetics/libraries/LithiumPrimaryKinetics2/dictionary.txt
View file
Original file line number Diff line number Diff line change
Expand Up @@ -82,20 +82,6 @@ multiplicity 2
10 H u0 p0 c0 {5,S}
11 H u0 p0 c0 {5,S}

[Li]OC[=O]OC[CH2]
multiplicity 2
1 O u0 p2 c0 {4,S} {6,S}
2 O u0 p2 c0 {6,S} {7,S}
3 O u0 p2 c0 {6,D}
4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S}
5 C u1 p0 c0 {4,S} {10,S} {11,S}
6 C u0 p0 c0 {1,S} {2,S} {3,D}
7 Li u0 p0 c0 {2,S}
8 H u0 p0 c0 {4,S}
9 H u0 p0 c0 {4,S}
10 H u0 p0 c0 {5,S}
11 H u0 p0 c0 {5,S}

[Li]OC[=O]OCCO[C]1OCCO1
multiplicity 2
1 O u0 p2 c0 {8,S} {11,S}
Expand All @@ -120,20 +106,6 @@ multiplicity 2
20 H u0 p0 c0 {10,S}
21 H u0 p0 c0 {10,S}

[Li]OC[=O]OCC[Li]
1 O u0 p2 c0 {4,S} {6,S}
2 O u0 p2 c0 {6,S} {8,S}
3 O u0 p2 c0 {6,D}
4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S}
5 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S}
6 C u0 p0 c0 {1,S} {2,S} {3,D}
7 Li u0 p0 c0 {5,S}
8 Li u0 p0 c0 {2,S}
9 H u0 p0 c0 {4,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {5,S}
12 H u0 p0 c0 {5,S}

[Li]OC[=O]OCCC1[O[Li]]OCCO1
1 O u0 p2 c0 {7,S} {10,S}
2 O u0 p2 c0 {7,S} {11,S}
Expand Down Expand Up @@ -334,14 +306,6 @@ multiplicity 2
12 H u0 p0 c0 {3,S}
13 H u0 p0 c0 {3,S}

[Li]OC[=O]O[Li]
1 O u0 p2 c0 {4,S} {5,S}
2 O u0 p2 c0 {4,S} {6,S}
3 O u0 p2 c0 {4,D}
4 C u0 p0 c0 {1,S} {2,S} {3,D}
5 Li u0 p0 c0 {1,S}
6 Li u0 p0 c0 {2,S}

[Li]OC(=O)OCC[Li]
1 O u0 p2 c0 {4,S} {6,S}
2 O u0 p2 c0 {6,S} {8,S}
Expand Down Expand Up @@ -423,4 +387,3 @@ N=C
6 H u0 p0 c0 {1,S}
7 H u0 p0 c0 {3,S}
8 H u0 p0 c0 {3,S}

69 changes: 34 additions & 35 deletions input/kinetics/libraries/LithiumPrimaryKinetics2/reactions.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,7 @@
label = "O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]",
degeneracy = 1.0,
kinetics = Arrhenius(A=(6.40229e+07,'cm^3/(mol*s)'), n=2.08453, Ea=(2.45304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS1 in O=C1OCCO1 + [Li] <=> [Li]OC(=O)OC[CH2]:
Expand Down Expand Up @@ -45,7 +45,7 @@
label = "[Li]OC1OCC1 <=> O=CCCO[Li]",
degeneracy = 1.0,
kinetics = Arrhenius(A=(6.68965e+12,'s^-1'), n=-0.134733, Ea=(38.4756,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS4 in [Li]OC1OCC1 <=> O=CCCO[Li]:
Expand Down Expand Up @@ -80,7 +80,7 @@
label = "[Li]O[C]1OCCO1 <=> O=[C]OCCO[Li]",
degeneracy = 1.0,
kinetics = Arrhenius(A=(2.97927e+12,'s^-1'), n=0.00494054, Ea=(1.80157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS1 in [Li]O[C]1OCCO1 <=> O=[C]OCCO[Li]:
Expand Down Expand Up @@ -110,10 +110,10 @@

entry(
index = 3,
label = "O=C1OCCO1 + [Li]OC[=O]OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1",
label = "O=C1OCCO1 + [Li]OC(=O)OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1",
degeneracy = 1.0,
kinetics = Arrhenius(A=(0.00568213,'cm^3/(mol*s)'), n=3.08997, Ea=(92.7056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS2 in O=C1OCCO1 + [Li]OC[=O]OC[CH2] <=> [Li]OC[=O]OCCO[C]1OCCO1:
Expand Down Expand Up @@ -146,22 +146,22 @@
H 2.03853228 -2.45935310 -1.24367327
1D rotors:
* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason:
* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason:
* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason:
* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 12], invalidation reason:
* Invalidated! pivots: [7, 12], dihedral: [6, 7, 12, 13], invalidation reason:
* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason:
* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 6], invalidation reason:
* Invalidated! pivots: [5, 6], dihedral: [3, 5, 6, 7], invalidation reason:
* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 12], invalidation reason:
* Invalidated! pivots: [7, 12], dihedral: [6, 7, 12, 13], invalidation reason:
* Invalidated! pivots: [12, 13], dihedral: [7, 12, 13, 14], invalidation reason:
ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
""",
)

entry(
index = 4,
label = "[Li]OC[=O]OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1",
label = "[Li]OC(=O)OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1",
degeneracy = 1.0,
kinetics = Arrhenius(A=(2.21675,'cm^3/(mol*s)'), n=2.94197, Ea=(-82.2275,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS4 in [Li]OC[=O]OCC[Li] + O=C1OCCO1 <=> [Li]OC[=O]OCCC1[O[Li]]OCCO1:
Expand Down Expand Up @@ -195,10 +195,10 @@
H -1.80327947 -1.91854114 -0.38464998
1D rotors:
* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 4], invalidation reason:
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason:
* Invalidated! pivots: [2, 3], dihedral: [9, 2, 3, 4], invalidation reason:
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
* Invalidated! pivots: [5, 7], dihedral: [4, 5, 7, 8], invalidation reason:
* Invalidated! pivots: [13, 14], dihedral: [1, 13, 14, 15], invalidation reason:
ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
""",
Expand All @@ -209,7 +209,7 @@
label = "COCCOC + [Li] <=> [Li]OCCOC + [CH3]",
degeneracy = 1.0,
kinetics = Arrhenius(A=(62816.3,'cm^3/(mol*s)'), n=2.80799, Ea=(51.0438,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS8 in COCCOC + [Li] <=> [Li]OCCOC + [CH3]:
Expand Down Expand Up @@ -251,7 +251,7 @@
label = "O=C1OCC[F]O1 + [Li] <=> O=C1OC[CH]O1 + [Li]F",
degeneracy = 1.0,
kinetics = Arrhenius(A=(5.84579e+07,'cm^3/(mol*s)'), n=2.04554, Ea=(28.3364,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS11 in O=C1OCC[F]O1 + [Li] <=> O=C1OC[CH]O1 + [Li]F:
Expand Down Expand Up @@ -284,7 +284,7 @@
label = "C=C + [Li] <=> [Li]C[CH2]",
degeneracy = 1.0,
kinetics = Arrhenius(A=(2.10799e+08,'cm^3/(mol*s)'), n=1.74038, Ea=(37.7145,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS12 in C=C + [Li] <=> [Li]C[CH2]:
Expand Down Expand Up @@ -313,7 +313,7 @@
label = "[Li]O[O] + CCC <=> [Li]OO + C[CH]C",
degeneracy = 1.0,
kinetics = Arrhenius(A=(0.0384704,'cm^3/(mol*s)'), n=4.42153, Ea=(115.231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS15 in [Li]O[O] + CCC <=> [Li]OO + C[CH]C:
Expand Down Expand Up @@ -351,7 +351,7 @@
label = "[Li]O[O] + CC <=> [Li]OO + C[CH2]",
degeneracy = 1.0,
kinetics = Arrhenius(A=(0.023197,'cm^3/(mol*s)'), n=4.65665, Ea=(125.28,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS16 in [Li]O[O] + CC <=> [Li]OO + C[CH2]:
Expand Down Expand Up @@ -385,7 +385,7 @@
label = "[Li]O[O] + CC[C]C <=> [Li]OO + C[C][C]C",
degeneracy = 1.0,
kinetics = Arrhenius(A=(0.19477,'cm^3/(mol*s)'), n=4.27128, Ea=(104.632,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS17 in [Li]O[O] + CC[C]C <=> [Li]OO + C[C][C]C:
Expand Down Expand Up @@ -424,10 +424,10 @@

entry(
index = 11,
label = "[Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC[=O]O[Li]",
label = "[Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC(=O)O[Li]",
degeneracy = 1.0,
kinetics = Arrhenius(A=(265439,'cm^3/(mol*s)'), n=1.96819, Ea=(-156.013,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS19 in [Li]O[C]1OCCO1 + [Li] <=> C=C + [Li]OC[=O]O[Li]:
Expand Down Expand Up @@ -461,7 +461,7 @@
label = "[Li]OC(=O)OCC[Li] <=> C=C + [Li]OC(=O)O[Li]",
degeneracy = 1.0,
kinetics = Arrhenius(A=(9.75697e+10,'s^-1'), n=0.20961, Ea=(-32.9662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS1 in [Li]OC(=O)OCC[Li] <=> C=C + [Li]OC(=O)O[Li]:
Expand All @@ -485,9 +485,9 @@
Li -2.49325448 -1.14082524 -0.15038278
1D rotors:
* Invalidated! pivots: [3, 9], dihedral: [2, 3, 9, 12], invalidation reason:
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
* Invalidated! pivots: [3, 9], dihedral: [2, 3, 9, 12], invalidation reason:
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason:
ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
""",
Expand All @@ -498,7 +498,7 @@
label = "O=CCOC[Li] <=> O=C + [Li]OC=C",
degeneracy = 1.0,
kinetics = Arrhenius(A=(2.61629e+10,'s^-1'), n=0.571031, Ea=(48.5744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS2 in O=CCOC[Li] <=> O=C + [Li]OC=C:
Expand All @@ -521,8 +521,8 @@
H -0.25873063 2.12146356 0.23345536
1D rotors:
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason:
* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason:
* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason:
ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
""",
Expand All @@ -533,7 +533,7 @@
label = "N=CCNC[Li] <=> N=C + [Li]NC=C",
degeneracy = 1.0,
kinetics = Arrhenius(A=(4.58931e+10,'s^-1'), n=0.578655, Ea=(18.0231,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')),
longDesc =
longDesc =
"""
TS method summary for TS3 in N=CCNC[Li] <=> N=C + [Li]NC=C:
Methods that successfully generated a TS guess:
Expand All @@ -559,10 +559,9 @@
H 1.14454041 0.94268226 1.13275931
1D rotors:
* Invalidated! pivots: [1, 5], dihedral: [6, 1, 5, 3], invalidation reason:
* Invalidated! pivots: [2, 3], dihedral: [4, 2, 3, 5], invalidation reason:
* Invalidated! pivots: [1, 5], dihedral: [6, 1, 5, 3], invalidation reason:
* Invalidated! pivots: [2, 3], dihedral: [4, 2, 3, 5], invalidation reason:
* Invalidated! pivots: [3, 5], dihedral: [2, 3, 5, 1], invalidation reason:
ccsd(t)-f12/cc-pvdz-f12//wb97x-d3/def2-tzvp
""",
)

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