![]() |
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 |
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 | 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 |
density functional | LSDA | 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 | ov | ov | ov | ov | ||||
B1B95 | 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 | |
B3LYPultrafine | 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 | ||||
mPW1PW91 | 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 | |||||
PBEPBE | 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 | |||||||||
PBE1PBE | 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 | |||||
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 | ||||
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) | 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 |
MP2=FULL | 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 | o | |||||||||||||||
MP3=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ||||||
MP4 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ||||||||||||
MP4=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||||||||
B2PLYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | 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 | 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 | o | ||||||||||||
CISD | ov | ov | ov | ov | o | ov | ov | ov | ov | ov | o | ||||||||||||
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 | 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 | o | ov | ov | |||||||||||||
QCISD(T)=FULL | ov | ov | ov | o | ov | ov | ov | o | ov | o | |||||||||||||
Coupled Cluster | CCD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ov | o | |||||
CCSD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ov | ov | ov | o | ||||||||
CCSD=FULL | ov | ov | ov | ov | ov | ov | o | ov | ov | ov | o | ||||||||||||
CCSD(T) | 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 | o | |||||||||||||
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 | 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 | BLYP | ov | ||||||||
B1B95 | ov | ov | ov | |||||||
B3LYP | ov | ov | ov | ov | ov | ov | ov | |||
B3LYPultrafine | ov | |||||||||
B3PW91 | ov | |||||||||
mPW1PW91 | ov | |||||||||
M06-2X | ov | |||||||||
PBEPBE | ov | |||||||||
PBEPBEultrafine | ov | |||||||||
PBE1PBE | ov | |||||||||
HSEh1PBE | 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 | |||||||||
MP3 | ov | |||||||||
MP3=FULL | ov | |||||||||
MP4 | ov | |||||||||
MP4=FULL | ov | |||||||||
B2PLYP | ov | |||||||||
B2PLYP=FULL | ov | |||||||||
B2PLYP=FULLultrafine | ov | |||||||||
Configuration interaction | CID | ov | ||||||||
CISD | ov | |||||||||
Quadratic configuration interaction | QCISD | ov | ||||||||
QCISD(T) | ov | |||||||||
QCISD(T)=FULL | ov | |||||||||
Coupled Cluster | CCD | ov | ||||||||
CCSD | ov | |||||||||
CCSD=FULL | ov | |||||||||
CCSD(T) | ov | |||||||||
CCSD(T)=FULL | 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 |
semi-empirical | AM1 | s1c1t1 |
---|---|---|
PM3 | s1c1t1 | |
molecular mechanics | DREIDING | s1c1t1 |
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | ||
---|---|---|---|---|---|---|
hartree fock | HF | s1c1t1 | s1c1t1 | s1c1t1 | s1c1t1 | s1c1t1 |
density functional | B3LYP | s1c1t1 | s1c1t1 | s1c1t1 | s1c1t1 | |
wB97X-D | s1c1t1 | s1c1t1 | ||||
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 | s1c1t1 | s1c1t1 | |
Coupled Cluster | CCSD | s1c1t1 | s1c1t1 | |||
3-21G | 6-31G* | 6-31+G** | cc-pVDZ | cc-pVTZ |