Benchmark Energy & Geometry Database
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Unit:
kcal/mol
a.u.
kJ/mol
eV
Attention: Columns are sorted alphabetically
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Dataset name:
Small Halogen Bonding Complexes
system name
optimization level
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CCSD(T) /aug-cc-pVDZ CP
CCSD(T) /aug-cc-pVDZ CP
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CCSD(T) /aug-cc-pVQZ CP
CCSD(T) /aug-cc-pVQZ CP
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CCSD(T) /aug-cc-pVTZ CP
CCSD(T) /aug-cc-pVTZ CP
F3CBr…OCH2
MP2/cc-pVTZ CP
-2.58
F3CCl…OCH2
MP2/cc-pVTZ CP
-1.84
F3CI…OCH2
MP2/cc-pVTZ CP
-3.72
H3CBr…OCH2
MP2/cc-pVTZ CP
-1.32
-1.65
-1.57
H3CCl…OCH2
MP2/cc-pVTZ CP
-0.78
-1.12
-1.05
H3CI…OCH2
MP2/cc-pVTZ CP
-1.87
-2.25
-2.15