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Fixes to radical.py for entryAccessibility
-Changed some R to R!H because they were u2 or u3 and therefore impossible to be H -Added explicit charges to CO so that makeSampleMolecule cretes it correctly
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Lines changed: 4 additions & 4 deletions

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input/thermo/groups/radical.py

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -7498,7 +7498,7 @@
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label = "RJ2_triplet",
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group =
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"""
7501-
1 * R u2
7501+
1 * R!H u2
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""",
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thermo = u'CJ2_triplet',
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shortDesc = u"""""",
@@ -8002,8 +8002,8 @@
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label = "CO",
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group =
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"""
8005-
1 * Ct u0 p1 {2,T}
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2 Ot u0 p1 {1,T}
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1 * Ct u0 p1 c-1 {2,T}
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2 Ot u0 p1 c+1 {1,T}
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""",
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thermo = ThermoData(
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Tdata = ([300,400,500,600,800,1000,1500],'K'),
@@ -8109,7 +8109,7 @@
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label = "RJ3",
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group =
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"""
8112-
1 * R u3
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1 * R!H u3
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""",
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thermo = u'CJ3',
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shortDesc = u"""""",

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