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 | ov |
---|---|---|
composite | G1 | e |
G2MP2 | e | |
G2 | e | |
G3 | e | |
G3B3 | e | |
G4 | e | |
CBS-Q | e |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov |
density functional | BLYP | o | o | ov | ov | o | o | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
B3PW91 | o | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
mPW1PW91 | o | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | o | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov |
MP2=FULL | o | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ov | ov | |
B2PLYP=FULLultrafine | o | o | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
Configuration interaction | CID | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||||
CISD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||||||
Quadratic configuration interaction | QCISD(T) | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||||
Coupled Cluster | CCSD | ov | o | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | o | ov | o | ||||
CCSD(T) | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |
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 | ov | ov | ||
density functional | BLYP | ov | ||||||||
B3PW91 | ov | |||||||||
mPW1PW91 | ov | |||||||||
Moller Plesset perturbation | MP2 | ov | ov | ov | ov | ov | ov | ov | ||
MP2=FULL | ov | |||||||||
B2PLYP=FULLultrafine | ov | |||||||||
Configuration interaction | CID | ov | ||||||||
CISD | ov | |||||||||
Quadratic configuration interaction | QCISD(T) | ov | ||||||||
Coupled Cluster | CCSD | ov | ||||||||
CCSD(T) | ov |