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alongdalongd
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Merge pull request #618 from ReactionMechanismGenerator/pnl
Updates to the primaryNitrogenLibrary
2 parents 58bf656 + 7eb09e2 commit 244ea45

2 files changed

Lines changed: 802 additions & 86 deletions

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‎input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt‎

Lines changed: 125 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -15,6 +15,11 @@ multiplicity 3
1515
1 O u1 p2 c0 {2,S}
1616
2 O u1 p2 c0 {1,S}
1717

18+
O2(S)
19+
multiplicity 1
20+
1 O u0 p2 c0 {2,D}
21+
2 O u0 p2 c0 {1,D}
22+
1823
O3
1924
1 O u0 p3 c-1 {2,S}
2025
2 O u0 p1 c+1 {1,S} {3,D}
@@ -159,6 +164,12 @@ HNO
159164
2 O u0 p2 c0 {1,D}
160165
3 H u0 p0 c0 {1,S}
161166

167+
HNO(T)
168+
multiplicity 3
169+
1 O u1 p2 c0 {2,S}
170+
2 N u1 p1 c0 {1,S} {3,S}
171+
3 H u0 p0 c0 {2,S}
172+
162173
HON
163174
1 O u0 p1 c+1 {2,D} {3,S}
164175
2 N u0 p2 c-1 {1,D}
@@ -400,7 +411,6 @@ N4c12
400411
9 H u0 p0 c0 {7,S}
401412
10 H u0 p0 c0 {7,S}
402413

403-
404414
C(T)
405415
multiplicity 3
406416
1 C u2 p1 c0
@@ -858,3 +868,117 @@ C2H5ONO
858868
8 H u0 p0 c0 {1,S}
859869
9 H u0 p0 c0 {2,S}
860870
10 H u0 p0 c0 {2,S}
871+
872+
CH3NHNH2
873+
1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
874+
2 N u0 p1 c0 {1,S} {3,S} {7,S}
875+
3 N u0 p1 c0 {2,S} {8,S} {9,S}
876+
4 H u0 p0 c0 {1,S}
877+
5 H u0 p0 c0 {1,S}
878+
6 H u0 p0 c0 {1,S}
879+
7 H u0 p0 c0 {2,S}
880+
8 H u0 p0 c0 {3,S}
881+
9 H u0 p0 c0 {3,S}
882+
883+
CH3NHNH
884+
multiplicity 2
885+
1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
886+
2 N u0 p1 c0 {1,S} {3,S} {7,S}
887+
3 N u1 p1 c0 {2,S} {8,S}
888+
4 H u0 p0 c0 {1,S}
889+
5 H u0 p0 c0 {1,S}
890+
6 H u0 p0 c0 {1,S}
891+
7 H u0 p0 c0 {2,S}
892+
8 H u0 p0 c0 {3,S}
893+
894+
CH3NNH2
895+
multiplicity 2
896+
1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
897+
2 N u1 p1 c0 {1,S} {3,S}
898+
3 N u0 p1 c0 {2,S} {7,S} {8,S}
899+
4 H u0 p0 c0 {1,S}
900+
5 H u0 p0 c0 {1,S}
901+
6 H u0 p0 c0 {1,S}
902+
7 H u0 p0 c0 {3,S}
903+
8 H u0 p0 c0 {3,S}
904+
905+
CH2NHNH2
906+
multiplicity 2
907+
1 C u1 p0 c0 {2,S} {4,S} {5,S}
908+
2 N u0 p1 c0 {1,S} {3,S} {6,S}
909+
3 N u0 p1 c0 {2,S} {7,S} {8,S}
910+
4 H u0 p0 c0 {1,S}
911+
5 H u0 p0 c0 {1,S}
912+
6 H u0 p0 c0 {2,S}
913+
7 H u0 p0 c0 {3,S}
914+
8 H u0 p0 c0 {3,S}
915+
916+
CH3NH
917+
multiplicity 2
918+
1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S}
919+
2 N u1 p1 c0 {1,S} {6,S}
920+
3 H u0 p0 c0 {1,S}
921+
4 H u0 p0 c0 {1,S}
922+
5 H u0 p0 c0 {1,S}
923+
6 H u0 p0 c0 {2,S}
924+
925+
CH3NNH
926+
1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
927+
2 N u0 p1 c0 {1,S} {3,D}
928+
3 N u0 p1 c0 {2,D} {7,S}
929+
4 H u0 p0 c0 {1,S}
930+
5 H u0 p0 c0 {1,S}
931+
6 H u0 p0 c0 {1,S}
932+
7 H u0 p0 c0 {3,S}
933+
934+
CH3NN
935+
multiplicity 2
936+
1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
937+
2 N u0 p1 c0 {1,S} {3,D}
938+
3 N u1 p1 c0 {2,D}
939+
4 H u0 p0 c0 {1,S}
940+
5 H u0 p0 c0 {1,S}
941+
6 H u0 p0 c0 {1,S}
942+
943+
CH2NNH
944+
multiplicity 2
945+
1 C u1 p0 c0 {2,S} {4,S} {5,S}
946+
2 N u0 p1 c0 {1,S} {3,D}
947+
3 N u0 p1 c0 {2,D} {6,S}
948+
4 H u0 p0 c0 {1,S}
949+
5 H u0 p0 c0 {1,S}
950+
6 H u0 p0 c0 {3,S}
951+
952+
CH2NNH2
953+
1 C u0 p0 c0 {2,D} {4,S} {5,S}
954+
2 N u0 p1 c0 {1,D} {3,S}
955+
3 N u0 p1 c0 {2,S} {6,S} {7,S}
956+
4 H u0 p0 c0 {1,S}
957+
5 H u0 p0 c0 {1,S}
958+
6 H u0 p0 c0 {3,S}
959+
7 H u0 p0 c0 {3,S}
960+
961+
CHNNH2
962+
multiplicity 2
963+
1 C u1 p0 c0 {2,D} {4,S}
964+
2 N u0 p1 c0 {1,D} {3,S}
965+
3 N u0 p1 c0 {2,S} {5,S} {6,S}
966+
4 H u0 p0 c0 {1,S}
967+
5 H u0 p0 c0 {3,S}
968+
6 H u0 p0 c0 {3,S}
969+
970+
CH2NH2
971+
multiplicity 2
972+
1 C u1 p0 c0 {2,S} {3,S} {4,S}
973+
2 N u0 p1 c0 {1,S} {5,S} {6,S}
974+
3 H u0 p0 c0 {1,S}
975+
4 H u0 p0 c0 {1,S}
976+
5 H u0 p0 c0 {2,S}
977+
6 H u0 p0 c0 {2,S}
978+
979+
CHNH
980+
multiplicity 2
981+
1 C u1 p0 c0 {2,D} {3,S}
982+
2 N u0 p1 c0 {1,D} {4,S}
983+
3 H u0 p0 c0 {1,S}
984+
4 H u0 p0 c0 {2,S}

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