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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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6-31G* | 6-31+G** | 6-311G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov c2o | c1o c2ov | c1o c2ov | ||||
density functional | BLYP | c1o c2ov | ||||||
B3LYP | c1o c2ov | c1o c2ov | c1o c2ov | |||||
M06-2X | c1o c2ov | |||||||
TPSSh | c1dnf c2ov | c1o c2ov | ||||||
B97D3 | c1o c2ov | |||||||
6-31G* | 6-31+G** | 6-311G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1o c2ov | c1o c2ov | c2ov | ||||
MP2=FULL | c1o c2ov | c1o c2ov | c2ov | |||||
MP3 | c1o | |||||||
B2PLYP=FULLultrafine | c1o c2ov | c1o c2ov | c1o c2ov | |||||
Coupled Cluster | CCSD(T) | c1dnf c2o | ||||||
CCSD(T)=FULL | c1dnf c2o | |||||||
6-31G* | 6-31+G** | 6-311G* | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov c2o | c1ov c2o | c1o c2ov | c1ov c2o | |||||
density functional | B3LYP | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | |||||
Moller Plesset perturbation | MP2 | c1dnf c2ov | c1dnf c2ov | c1dnf c2ov | c1dnf c2ov |