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 | |
G3MP2 | 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 | cc-pV(T+d)Z | cc-pCVTZ | 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 | |
ROHF | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
density functional | LSDA | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||
BLYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||
B1B95 | dnf | dnf | dnf | dnf | ov | ov | o | dnf | dnf | dnf | ov | |||||||||||
B3LYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
B3LYPultrafine | ov | ov | ov | ov | ov | ov | ||||||||||||||||
B3PW91 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||
mPW1PW91 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||
M06-2X | dnf | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||
PBEPBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
PBEPBEultrafine | ov | ov | ov | ov | ov | ov | ||||||||||||||||
PBE1PBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||
HSEh1PBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
TPSSh | ov | ov | ov | ov | ov | |||||||||||||||||
wB97X-D | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||||||||
B97D3 | 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 | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | HF MP2 | ov | ov | ov | o | o | ov | o | o | ov | o | o | ov | ov | o | o | o | ov | ov | o | ||
MP2=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ov | ov | o | ov | ov | |||
HF ROMP2 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||
HF MP3 | dnf | dnf | ||||||||||||||||||||
MP3=FULL | ov | ov | ov | |||||||||||||||||||
HF MP4 | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||||||||
MP4=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||||||||
B2PLYP | o | o | ||||||||||||||||||||
B2PLYP=FULL | ov | |||||||||||||||||||||
B2PLYP=FULLultrafine | ov | ov | ov | ov | ||||||||||||||||||
Configuration interaction | HF CID | ov | ov | ov | ov | ov | ov | |||||||||||||||
HF CISD | 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 | cc-pV(T+d)Z | cc-pCVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | HF QCISD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||
HF QCISD(T) | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||||||||
Coupled Cluster | HF CCD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||
HF CCSD | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||||||||
CCSD=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||||||||
HF CCSD(T) | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||||||||
CCSD(T)=FULL | 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 | cc-pV(T+d)Z | cc-pCVTZ | 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 | B3LYP | ov | ov | ov | ov | ov | ov | ov | ||
PBEPBE | ov | |||||||||
Moller Plesset perturbation | MP2 | o | o | o | o | o | o | o |
cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|
Moller Plesset perturbation | MP2FC// B3LYP/6-31G* | e | |
MP2FC// MP2FC/6-31G* | e | ||
Coupled Cluster | CCSD(T)// B3LYP/6-31G* | e | |
CCSD(T)// MP2FC/6-31G* | e |