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 | AM1 | c2o |
---|---|---|
PM3 | c2o | |
composite | G3 | c2e |
G3B3 | c2e | |
CBS-Q | c2e |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||
density functional | LSDA | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||||
BLYP | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||
B1B95 | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||
B3LYP | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||
B3LYPultrafine | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||||||
B3PW91 | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||||
mPW1PW91 | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||
M06-2X | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c1o c2ov | c2o | c2o | c2o | ||||
PBEPBE | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||
PBEPBEultrafine | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||||||||
PBE1PBE | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||
HSEh1PBE | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||
TPSSh | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||||
wB97X-D | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||
B97D3 | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c1o c2ov | c2o | c2o | c2o | c1dnf c2dnf | |||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||
MP2=FULL | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||
MP4=FULL | c2o | c2o | c2o | |||||||||||||||
B2PLYP | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||
B2PLYP=FULL | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | ||||
B2PLYP=FULLultrafine | c2o | c2o | c2o | c2o | c1o c2ov | c2o | c2o | c2o | c2o | c2o | c2o | c1o c2ov | c1o c2ov | c2o | c1o c2o | |||
Configuration interaction | CID | c2o | c2o | c2o | c2o | c2o | ||||||||||||
CISD | c2o | c2o | c2o | c2o | c2o | |||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||||||||
QCISD(T)=FULL | c2o | c2o | ||||||||||||||||
Coupled Cluster | CCD | c2o | c2o | c2o | c2o | c2o | c2o | c2o | c2o | |||||||||
CCSD | c2o | c2o | c2o | |||||||||||||||
CCSD=FULL | c2o | c2o | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c2o | c2o | c2o | c2o | c2o | c2o | c1o c2ov | ||
density functional | B3LYP | c2o | c2o | c2o | c2o | c2o | c2o | c1o c2ov | ||
PBEPBE | c1o c2ov | |||||||||
wB97X-D | c2o | c2o | c2o | c2o | c2o | c2o | ||||
Moller Plesset perturbation | MP2 | c2o | c2o | c2o | c2o | c2o | c2o | c1o c2ov |