Skip to content

Commit 7aa6f2e

Browse files
committed
Add Aromatic and Benzene groups to ring thermo groups with zero value.
This allows the aromatic bonds to have a ring correction of zero that doesn't match the generic ring group and has a match depth similar to that of other rings. Is also better for debugging and less alarming when looking at the thermo comments from group additivity.
1 parent be83ce7 commit 7aa6f2e

1 file changed

Lines changed: 49 additions & 0 deletions

File tree

input/thermo/groups/ring.py

Lines changed: 49 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -26,6 +26,53 @@
2626
""",
2727
)
2828

29+
30+
entry(
31+
index = 96,
32+
label = "Aromatic",
33+
group =
34+
"""
35+
1 * Cb u0
36+
""",
37+
thermo = ThermoData(
38+
Tdata = ([300,400,500,600,800,1000,1500],'K'),
39+
Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'),
40+
H298 = (0,'kcal/mol'),
41+
S298 = (0,'cal/(mol*K)'),
42+
),
43+
shortDesc = u"""Aromatic""",
44+
longDesc =
45+
u"""
46+
Ring correction is zero because RMG uses Cb group corrections instead in the case of a ring containing Cb bonds
47+
""",
48+
)
49+
50+
51+
entry(
52+
index = 96,
53+
label = "Benzene",
54+
group =
55+
"""
56+
1 Cb u0 {2,B} {6,B}
57+
2 Cb u0 {1,B} {3,B}
58+
3 Cb u0 {2,B} {4,B}
59+
4 Cb u0 {3,B} {5,B}
60+
5 Cb u0 {4,B} {6,B}
61+
6 Cb u0 {1,B} {5,B}
62+
""",
63+
thermo = ThermoData(
64+
Tdata = ([300,400,500,600,800,1000,1500],'K'),
65+
Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'),
66+
H298 = (0,'kcal/mol'),
67+
S298 = (0,'cal/(mol*K)'),
68+
),
69+
shortDesc = u"""Aromatic""",
70+
longDesc =
71+
u"""
72+
Ring correction is zero because RMG uses Cb group corrections instead in the case of a ring containing Cb bonds
73+
""",
74+
)
75+
2976
entry(
3077
index = 97,
3178
label = "ThreeMember",
@@ -3664,6 +3711,8 @@
36643711
tree(
36653712
"""
36663713
L1: Ring
3714+
L2: Aromatic
3715+
L3: Benzene
36673716
L2: ThreeMember
36683717
L3: Cyclopropane
36693718
L3: Cyclopropene

0 commit comments

Comments
 (0)