![]() |
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 | |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 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 | ov | ov | ov | ov | ||||
BLYP | 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 | ||
B3LYP | 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 | |||||||
B3PW91 | 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 | ||
M06-2X | 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 | ||
PBEPBEultrafine | 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 | ||
HSEh1PBE | 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 | ||
wB97X-D | 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 | |
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 | 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 | ||
MP3 | ov | ov | o | ov | ov | o | ||||||||||||
MP3=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ov | ov | ov | ov | o | |||
MP4 | ov | ov | ov | o | ov | ov | ov | ov | dnf | |||||||||
MP4=FULL | ov | ov | ov | o | ov | o | ov | |||||||||||
B2PLYP | 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 | ||
B2PLYP=FULLultrafine | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
Configuration interaction | CID | ov | ov | ov | ov | ov | o | |||||||||||
CISD | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | ov | ov | o | ov | ov | ov | ov | ov | ov | o | ov | ov | ov | ov | o | ||
QCISD(T) | ov | ov | ov | ov | o | o | ||||||||||||
QCISD(T)=FULL | ov | ov | o | ov | dnf | ov | ||||||||||||
Coupled Cluster | CCD | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ov | o | ||
CCSD | ov | ov | ov | o | o | dnfv | ov | dnf | ||||||||||
CCSD=FULL | ov | ov | o | ov | ov | o | ov | dnf | ||||||||||
CCSD(T) | ov | ov | ov | ov | ov | ov | ov | ov | o | o | ov | |||||||
CCSD(T)=FULL | ov | o | ov | ov | dnf | 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 | 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 | ov | ov | ov | ov | ov | ov | ov | ||
density functional | B1B95 | ov | ||||||||
B3LYP | ov | ov | ov | ov | ov | ov | ov | |||
PBEPBE | ov | |||||||||
wB97X-D | ov | ov | ov | ov | ov | ov | ||||
Moller Plesset perturbation | MP2 | ov | ov | ov | ov | ov | ov | ov |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | e | e | e | |
MP2FC// B3LYP/6-31G* | e | e | e | ||
MP2FC// MP2FC/6-31G* | e | ||||
MP4// HF/6-31G* | e | e | |||
MP4// B3LYP/6-31G* | e | e | |||
MP4// MP2/6-31G* | e | ||||
Coupled Cluster | CCSD(T)// HF/6-31G* | e | |||
CCSD(T)// B3LYP/6-31G* | e | ||||
CCSD(T)// MP2FC/6-31G* | e |
6-31G* | cc-pVTZ | ||
---|---|---|---|
hartree fock | HF | s1c1t1 | |
6-31G* | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1t1 | |
6-31G* | cc-pVTZ |