Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Resources > Info on Results > Calculations Done > One molecule |
semi-empirical | AM1 | ov |
---|---|---|
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | 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 | ov | ov | ov |
density functional | LSDA | ov | ov | ov | ov | |||||||||||||||||||
BLYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
B1B95 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
B3LYP | ov | ov | ov | ov | 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 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||
B3PW91 | ov | ov | ov | ov | ov | 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 | ov | ov | ov | ||||
M06-2X | ov | ov | ov | 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 | ov | ov | |||
PBEPBEultrafine | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||
PBE1PBE | ov | ov | ov | ov | 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 | ov | ov | ov | |||||
TPSSh | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
wB97X-D | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
B97D3 | ov | ov | ov | 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov |
MP2=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
MP3 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||
MP3=FULL | ov | ov | ||||||||||||||||||||||
MP4 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||
MP4=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||
B2PLYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ov | ov | ov | ov | ov | ov | ov | ||||||
B2PLYP=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
B2PLYP=FULLultrafine | ov | ov | ||||||||||||||||||||||
Configuration interaction | CID | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
CISD | ov | o | ov | ov | ov | o | 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
QCISD(T) | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||
QCISD(TQ) | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ov | ov | ov | ||||||||||
Coupled Cluster | CCD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||||
CCSD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||
CCSD=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | |||||||||
CCSD(T) | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||
CCSD(T)=FULL | 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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | 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 | LSDA | ov | ov | ov | ov | ov | ov | |||
BLYP | ov | ov | ov | ov | ov | ov | ov | |||
B1B95 | ov | ov | ov | ov | ov | ov | ov | |||
B3LYP | ov | ov | ov | ov | ov | ov | ov | |||
B3LYPultrafine | ov | ov | ov | ov | ov | ov | ov | |||
B3PW91 | ov | ov | ov | ov | ov | ov | ov | |||
mPW1PW91 | ov | ov | ov | ov | ov | ov | ov | |||
M06-2X | ov | ov | ov | ov | ov | ov | ov | |||
PBEPBE | ov | ov | ov | ov | ov | ov | ov | |||
PBEPBEultrafine | ov | ov | ov | ov | ov | ov | ov | |||
PBE1PBE | ov | ov | ov | ov | ov | ov | ov | |||
HSEh1PBE | ov | ov | ov | ov | ov | ov | ov | |||
TPSSh | ov | |||||||||
wB97X-D | ov | ov | ov | ov | ov | ov | ov | |||
B97D3 | ov | |||||||||
Moller Plesset perturbation | MP2 | ov | ov | ov | ov | ov | ov | ov | ||
MP2=FULL | ov | ov | ov | ov | ov | ov | ov | |||
MP3 | ov | ov | ov | ov | ov | ov | ||||
MP4 | ov | ov | ov | ov | ov | ov | ||||
MP4=FULL | ov | ov | ov | ov | ov | ov | ||||
B2PLYP | ov | |||||||||
B2PLYP=FULL | ov | |||||||||
Configuration interaction | CID | ov | ov | ov | ov | ov | ov | |||
CISD | ov | ov | ov | ov | ov | ov | ||||
Quadratic configuration interaction | QCISD | ov | ov | ov | ov | ov | ov | |||
QCISD(T) | ov | ov | ov | ov | ov | ov | ||||
QCISD(TQ) | ov | ov | ov | ov | ov | ov | ||||
Coupled Cluster | CCD | ov | ov | ov | ov | ov | ov | |||
CCSD | ov | ov | ov | ov | ov | ov | ||||
CCSD=FULL | ov | ov | ov | ov | ov | ov | ||||
CCSD(T) | ov | ov | ov | ov | ov | ov | ||||
CCSD(T)=FULL | ov | ov | ov | ov | ov | ov |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | e | e | e | e | e | e |
MP2FC// B3LYP/6-31G* | e | e | e | e | e | e | |
MP2FC// MP2FC/6-31G* | e | e | e | e | e | e | |
MP4// HF/6-31G* | e | e | e | e | |||
MP4// B3LYP/6-31G* | e | e | e | ||||
MP4// MP2/6-31G* | e | e | e | ||||
Coupled Cluster | CCSD// HF/6-31G* | e | e | e | e | e | |
CCSD(T)// HF/6-31G* | e | e | e | e | e | ||
CCSD// B3LYP/6-31G* | e | e | e | e | |||
CCSD(T)// B3LYP/6-31G* | e | e | e | e | |||
CCSD(T)//B3LYP/6-31G(2df,p) | e | e | |||||
CCSD// MP2FC/6-31G* | e | e | e | e | e | e | |
CCSD(T)// MP2FC/6-31G* | e | e | e | e | e | e |