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Forbidding N2O2 from reacting in the 1,4_Linear_birad_scission family
since it forms a singlet O2
1 parent bf4da47 commit e44b41a

1 file changed

Lines changed: 36 additions & 0 deletions

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  • input/kinetics/families/1,4_Linear_birad_scission

input/kinetics/families/1,4_Linear_birad_scission/groups.py

Lines changed: 36 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -38,3 +38,39 @@
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"""
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)
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forbidden(
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label = "N2O2a",
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group =
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"""
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multiplicity [3]
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1 *3 O u0 p2 c0 {2,S} {3,S}
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2 *2 N u0 p1 c0 {1,S} {4,D}
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3 *4 O u1 p2 c0 {1,S}
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4 *1 N u1 p1 c0 {2,D}
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""",
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shortDesc = u"""""",
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longDesc =
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u"""
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N2O2 reacts in this family to form a singlet O2 (O=O)
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See RMG-Py issue #1020
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""",
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)
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forbidden(
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label = "N2O2b",
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group =
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"""
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multiplicity [3]
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1 *2 O u0 p2 c0 {2,S} {3,S}
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2 *3 N u0 p1 c0 {1,S} {4,D}
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3 *1 O u1 p2 c0 {1,S}
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4 *4 N u1 p1 c0 {2,D}
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""",
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shortDesc = u"""""",
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longDesc =
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u"""
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Same as above, inverse atom labeling
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""",
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)
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