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intra_H_migration accessibility 3
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reversed changes made in original intra_H_migration accessibility now that double bonds to the backbone are allowed
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@mjohnson541
mjohnson541 committed Feb 28, 2017
1 parent 6ceab77 commit 29d9a22
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Showing 2 changed files with 34 additions and 52 deletions.
46 changes: 14 additions & 32 deletions input/kinetics/families/intra_H_migration/groups.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -2945,61 +2945,46 @@
kinetics = None,
)

entry(
index = 190,
label = "Cd_rad_out_C",
group =
"""
1 *1 Cd u1 {2,D}
2 [Cd,Cdd] u0 {1,D}
""",
kinetics = None,
)

entry(
index = 191,
label = "Cd_rad_out_C_single",
label = "Cd_rad_out_single",
group =
"""
1 *1 Cd u1 {2,S} {3,D}
1 *1 Cd u1 {2,S}
2 R u0 {1,S}
3 [Cd,Cdd] u0 {1,D}
""",
kinetics = None,
)

entry(
index = 192,
label = "Cd_rad_out_C_singleH",
label = "Cd_rad_out_singleH",
group =
"""
1 *1 Cd u1 {2,S} {3,D}
1 *1 Cd u1 {2,S}
2 H u0 {1,S}
3 [Cd,Cdd] u0 {1,D}
""",
kinetics = None,
)

entry(
index = 193,
label = "Cd_rad_out_C_singleNd",
label = "Cd_rad_out_singleNd",
group =
"""
1 *1 Cd u1 {2,S} {3,D}
1 *1 Cd u1 {2,S}
2 [Cs,O,S] u0 {1,S}
3 [Cd,Cdd] u0 {1,D}
""",
kinetics = None,
)

entry(
index = 194,
label = "Cd_rad_out_C_singleDe",
label = "Cd_rad_out_singleDe",
group =
"""
1 *1 Cd u1 {2,S} {3,D}
1 *1 Cd u1 {2,S}
2 [Cd,Ct,Cb,CO] u0 {1,S}
3 [Cd,Cdd] u0 {1,D}
""",
kinetics = None,
)
Expand All @@ -3009,8 +2994,7 @@
label = "Ct_rad_out",
group =
"""
1 *1 Ct u1 {2,T}
2 Ct u0 {1,T}
1 *1 Ct u1
""",
kinetics = None,
)
Expand All @@ -3020,8 +3004,7 @@
label = "Cb_rad_out",
group =
"""
1 *1 Cb u1 {2,B}
2 [Cb,Cbf] u0 {1,B}
1 *1 Cb u1
""",
kinetics = None,
)
Expand Down Expand Up @@ -4083,11 +4066,10 @@
L2: O_rad_out
L2: S_rad_out
L2: Cd_rad_out
L3: Cd_rad_out_C
L4: Cd_rad_out_C_single
L5: Cd_rad_out_C_singleH
L5: Cd_rad_out_C_singleNd
L5: Cd_rad_out_C_singleDe
L3: Cd_rad_out_single
L4: Cd_rad_out_singleH
L4: Cd_rad_out_singleNd
L4: Cd_rad_out_singleDe
L2: Ct_rad_out
L2: Cb_rad_out
L2: CO_rad_out
Expand Down
40 changes: 20 additions & 20 deletions input/kinetics/families/intra_H_migration/rules.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -628,7 +628,7 @@

entry(
index = 645,
label = "R2H_S;Cd_rad_out_C;Cs_H_out_2H",
label = "R2H_S;Cd_rad_out;Cs_H_out_2H",
kinetics = ArrheniusEP(
A = (2.44e+09, 's^-1'),
n = 1.12,
Expand Down Expand Up @@ -666,7 +666,7 @@

entry(
index = 647,
label = "R2H_S;Cd_rad_out_C;Cs_H_out_H/OneDe",
label = "R2H_S;Cd_rad_out;Cs_H_out_H/OneDe",
kinetics = ArrheniusEP(
A = (7.24e+09, 's^-1'),
n = 0.82,
Expand Down Expand Up @@ -704,7 +704,7 @@

entry(
index = 649,
label = "R2H_S;Cd_rad_out_C;Cs_H_out_OneDe",
label = "R2H_S;Cd_rad_out;Cs_H_out_OneDe",
kinetics = ArrheniusEP(
A = (1.67e+10, 's^-1'),
n = 0.79,
Expand Down Expand Up @@ -970,7 +970,7 @@

entry(
index = 663,
label = "R2H_D;Cd_rad_out_C_singleH;Cd_H_out_singleH",
label = "R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH",
kinetics = ArrheniusEP(
A = (7.28e+10, 's^-1'),
n = 0.86,
Expand All @@ -989,7 +989,7 @@

entry(
index = 664,
label = "R2H_D;Cd_rad_out_C_singleH;Cd_H_out_singleNd",
label = "R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd",
kinetics = ArrheniusEP(
A = (3.24e+11, 's^-1'),
n = 0.73,
Expand All @@ -1008,7 +1008,7 @@

entry(
index = 665,
label = "R2H_D;Cd_rad_out_C_singleNd;Cd_H_out_singleH",
label = "R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH",
kinetics = ArrheniusEP(
A = (1.62e+11, 's^-1'),
n = 0.8,
Expand All @@ -1027,7 +1027,7 @@

entry(
index = 666,
label = "R2H_D;Cd_rad_out_C_singleNd;Cd_H_out_singleNd",
label = "R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd",
kinetics = ArrheniusEP(
A = (3.94e+11, 's^-1'),
n = 0.69,
Expand Down Expand Up @@ -1711,7 +1711,7 @@

entry(
index = 703,
label = "R3H_DS;Cd_rad_out_C_singleH;Cs_H_out_2H",
label = "R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H",
kinetics = ArrheniusEP(
A = (5.1e+09, 's^-1'),
n = 0.97,
Expand Down Expand Up @@ -1749,7 +1749,7 @@

entry(
index = 705,
label = "R3H_DS;Cd_rad_out_C_singleH;Cs_H_out_H/NonDeC",
label = "R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC",
kinetics = ArrheniusEP(
A = (9.23e+09, 's^-1'),
n = 0.74,
Expand Down Expand Up @@ -1787,7 +1787,7 @@

entry(
index = 707,
label = "R3H_DS;Cd_rad_out_C_singleH;Cs_H_out_Cs2",
label = "R3H_DS;Cd_rad_out_singleH;Cs_H_out_Cs2",
kinetics = ArrheniusEP(
A = (6.04e+10, 's^-1'),
n = 0.59,
Expand Down Expand Up @@ -1825,7 +1825,7 @@

entry(
index = 709,
label = "R3H_DS;Cd_rad_out_C_singleNd;Cs_H_out_2H",
label = "R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H",
kinetics = ArrheniusEP(
A = (2.58e+09, 's^-1'),
n = 1.08,
Expand Down Expand Up @@ -1863,7 +1863,7 @@

entry(
index = 711,
label = "R3H_DS;Cd_rad_out_C_singleNd;Cs_H_out_H/NonDeC",
label = "R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC",
kinetics = ArrheniusEP(
A = (5.91e+09, 's^-1'),
n = 0.86,
Expand Down Expand Up @@ -1901,7 +1901,7 @@

entry(
index = 713,
label = "R3H_DS;Cd_rad_out_C_singleNd;Cs_H_out_Cs2",
label = "R3H_DS;Cd_rad_out_singleNd;Cs_H_out_Cs2",
kinetics = ArrheniusEP(
A = (8.05e+09, 's^-1'),
n = 0.86,
Expand Down Expand Up @@ -1939,7 +1939,7 @@

entry(
index = 715,
label = "R3H_SS;Cd_rad_out_C;Cs_H_out_2H",
label = "R3H_SS;Cd_rad_out;Cs_H_out_2H",
kinetics = ArrheniusEP(
A = (7.68e+08, 's^-1'),
n = 1.24,
Expand Down Expand Up @@ -1977,7 +1977,7 @@

entry(
index = 717,
label = "R3H_SS;Cd_rad_out_C;Cs_H_out_H/NonDeC",
label = "R3H_SS;Cd_rad_out;Cs_H_out_H/NonDeC",
kinetics = ArrheniusEP(
A = (1.66e+09, 's^-1'),
n = 0.99,
Expand Down Expand Up @@ -2015,7 +2015,7 @@

entry(
index = 719,
label = "R3H_SS;Cd_rad_out_C;Cs_H_out_Cs2",
label = "R3H_SS;Cd_rad_out;Cs_H_out_Cs2",
kinetics = ArrheniusEP(
A = (1.1e+10, 's^-1'),
n = 0.78,
Expand Down Expand Up @@ -4317,7 +4317,7 @@

entry(
index = 871,
label = "R4H_SDS;Cd_rad_out_C;Cs_H_out_2H",
label = "R4H_SDS;Cd_rad_out;Cs_H_out_2H",
kinetics = ArrheniusEP(
A = (1.11e+08, 's^-1'),
n = 1.1915,
Expand Down Expand Up @@ -4355,7 +4355,7 @@

entry(
index = 873,
label = "R5H_DSMS;Cd_rad_out_C_singleH;Cs_H_out_2H",
label = "R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H",
kinetics = ArrheniusEP(
A = (136000, 's^-1'),
n = 1.9199,
Expand Down Expand Up @@ -4393,7 +4393,7 @@

entry(
index = 875,
label = "R3H_DS;Cd_rad_out_C_singleDe;Cs_H_out_2H",
label = "R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H",
kinetics = ArrheniusEP(
A = (1.28371e+09, 's^-1'),
n = 1.0541,
Expand Down Expand Up @@ -5765,7 +5765,7 @@

entry(
index = 1058,
label = "R2H_D;Cd_rad_out_C_singleH;Cd_H_out_singleDe",
label = "R2H_D;Cd_rad_out_singleH;Cd_H_out_singleDe",
kinetics = ArrheniusEP(
A = (1.0E-10, 's^-1'),
n = 0,
Expand Down

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