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zjburasKEHANG
authored andcommitted
Created new radical thermo correction, OC=CJCb,
fit to CCSD(T)-F12/cc-pVDZ-F12//M06/vtz calculations. Fit to CCSD(T)-F12/cc-pVDZ-F12//M06/vtz calculations for OC=[C]c1ccccc1.
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input/thermo/groups/radical.py

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@@ -8352,6 +8352,29 @@
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""",
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)
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entry(
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index = 137,
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label = "OC=CJCb",
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group =
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"""
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1 * Cd u1 {2,D} {3,S}
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2 C u0 {1,D} {4,S}
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3 Cb u0 {1,S}
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4 Os u0 {2,S}
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""",
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thermo = ThermoData(
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Tdata = ([300,400,500,600,800,1000,1500],'K'),
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Cpdata = ([0.047, 0.607, 0.374, -0.3, -1.28, -1.972, -3.196],'cal/(mol*K)'),
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H298 = (123.797,'kcal/mol'),
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S298 = (2.661,'cal/(mol*K)'),
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),
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shortDesc = u"""Fit to CCSD(T)-F12/cc-pVDZ-F12//M06/vtz calculations""",
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longDesc =
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u"""
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Fit to CCSD(T)-F12/cc-pVDZ-F12//M06/vtz calculations for OC=[C]c1ccccc1
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""",
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)
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tree(
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"""
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L1: Radical
@@ -8613,6 +8636,7 @@
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L6: CCCJ=C=O
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L7: CC(C)CJ=C=O
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L7: C=C(C)CJ=C=O
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L6: OC=CJCb
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L5: CdsJ-Ss
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L5: C=CJO
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L4: CtJ

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