Skip to content

Commit 37a61ef

Browse files
committed
The JetSurF libraries were corrected for [C], [CH], [CH2], [OH]
Originally I mistakenly named these libraries `0.2`, where infact they are version `2.0`. The libraries names were corrected now as well. Main changes in this commit are: - The AdjLists of [C] were corrected to a multiplicity 3 instead of 5 (see issue #171) - The AdjLists of [CH] were corrected to a multiplicity 2 instead of 4 (see issue #172) - The representation of CH2 and CH2(S) was correct and wasn't changed - Reactions of `[CH]*` and `[OH]*` (which currently cannot be represented in RMG) were added as a comment
1 parent 7a3a68c commit 37a61ef

3 files changed

Lines changed: 99 additions & 73 deletions

File tree

input/kinetics/libraries/JetSurF0.2/dictionary.txt renamed to input/kinetics/libraries/JetSurF2.0/dictionary.txt

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -1393,8 +1393,8 @@ multiplicity 2
13931393
16 H u0 p0 c0 {5,S}
13941394

13951395
C
1396-
multiplicity 5
1397-
1 C u4 p0 c0
1396+
multiplicity 3
1397+
1 C u2 p1 c0
13981398

13991399
C4H2
14001400
1 C u0 p0 c0 {2,S} {3,T}
@@ -2253,8 +2253,8 @@ CH3COCH3
22532253
10 O u0 p2 c0 {3,D}
22542254

22552255
CH
2256-
multiplicity 4
2257-
1 C u3 p0 c0 {2,S}
2256+
multiplicity 2
2257+
1 C u1 p1 c0 {2,S}
22582258
2 H u0 p0 c0 {1,S}
22592259

22602260
CO
@@ -3272,7 +3272,7 @@ C12H24
32723272
35 H u0 p0 c0 {12,S}
32733273
36 H u0 p0 c0 {12,S}
32743274

3275-
AR
3275+
Ar
32763276
1 Ar u0 p4 c0
32773277

32783278
SXC9H19

0 commit comments

Comments
 (0)