Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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semi-empirical | PM3 | o |
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3-21G | 3-21G* | 6-31G* | 6-311G* | ||
---|---|---|---|---|---|
hartree fock | HF | ov | |||
density functional | LSDA | ov | |||
BLYP | ov | ||||
B1B95 | ov | ||||
B3LYP | ov | ||||
B3PW91 | ov | ||||
mPW1PW91 | ov | ||||
M06-2X | ov | ov | |||
PBEPBE | ov | ||||
PBE1PBE | ov | ||||
wB97X-D | ov | ||||
B97D3 | ov | ||||
3-21G | 3-21G* | 6-31G* | 6-311G* | ||
Moller Plesset perturbation | MP2 | ov | ov | ||
MP2=FULL | ov | ||||
Configuration interaction | CID | ov | |||
CISD | ov | ||||
3-21G | 3-21G* | 6-31G* | 6-311G* | ||
Quadratic configuration interaction | QCISD | ov | |||
Coupled Cluster | CCD | ov | |||
3-21G | 3-21G* | 6-31G* | 6-311G* |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | ov | ov | ov | ov | ov | ||||
density functional | B3LYP | ov | ov | ov | ov | ov | ||||
PBEPBE | ov | |||||||||
Moller Plesset perturbation | MP2 | ov | ov | ov | ov | ov |