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:
S26 - extra complexes
system name
optimization level
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CCSD(T) /CBS CP
CCSD(T) /CBS CP
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DFT-D tpss/TZVP noCP
DFT-D tpss/TZVP noCP
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MP2 /aug-cc-pVDZ CP
MP2 /aug-cc-pVDZ CP
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MP2 /aug-cc-pVTZ CP
MP2 /aug-cc-pVTZ CP
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MP2 /cc-pVDZ CP
MP2 /cc-pVDZ CP
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MP2 /cc-pVTZ CP
MP2 /cc-pVTZ CP
methanol dimer
MP2/cc-pVTZ CP
-5.7
-7.02
-5.23
-5.63
-4.49
-5.21
methanol-formaldehyde complex
MP2/cc-pVTZ CP
-5.31
-5.44
-4.62
-5.11
-3.17
-4.51
methyl amide dimer (α)
DFT TPSS/TZVP noCP
-6.69
-6.76
-6.01
-6.91
-4.77
-5.97
methyl amide dimer (β)
DFT TPSS/TZVP noCP
-7.65
-7.5
-6.77
-7.92
-5.4
-6.72