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 | PM3 | c1o c2o |
---|---|---|
composite | G1 | c1e |
G2MP2 | c1e | |
G2 | c1e | |
G3B3 | c1e | |
G3MP2 | c1e | |
G4 | c1e | |
CBS-Q | c1e |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
density functional | LSDA | c1o | c1ov | c1o | c1ov | c1o | c1o | c1ov | c1ov | c1ov | c1ov | ||||
BLYP | c1o | c1ov | c1o | c1ov | c1ov | c1ov | c1o | c1ov | c1ov | c1ov | |||||
B1B95 | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||
B3LYP | c1o c2ov | c1o c2ov | c1ov | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1o | ||||
B3LYPultrafine | c1o | c1o c2ov | |||||||||||||
B3PW91 | c1o c2ov | c1o c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||
mPW1PW91 | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||
M06-2X | c1ov c2ov | c1ov | c1ov | ||||||||||||
PBEPBE | c1o | c1ov | c1o | c1ov | c1ov | c1ov | c1o | c1ov | c1ov | c1ov | |||||
PBE1PBE | c1ov | ||||||||||||||
HSEh1PBE | c1ov | c1ov | c1ov | c1ov | |||||||||||
TPSSh | c1ov | c1ov | c1ov | c1ov | |||||||||||
wB97X-D | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||||
B97D3 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||||
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 | ||
Moller Plesset perturbation | MP2 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
MP2=FULL | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||
MP3 | c1o | ||||||||||||||
MP3=FULL | c1ov | c1ov | |||||||||||||
MP4 | c1o | c1ov | c1ov | c1ov | c1ov | ||||||||||
B2PLYP | c1ov | c1ov | |||||||||||||
B2PLYP=FULLultrafine | c1ov | c1ov | c1ov | ||||||||||||
Configuration interaction | CID | c1ov | c1ov | c1ov | c1ov | ||||||||||
CISD | c1ov | c1ov | c1ov | c1ov | |||||||||||
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 | ||
Quadratic configuration interaction | QCISD | c1ov | c1ov | ||||||||||||
QCISD(T) | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||||
Coupled Cluster | CCD | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||
CCSD | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||
CCSD(T) | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | ||||
density functional | B3LYP | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | ||||
PBEPBE | c1ov c2ov | |||||||||
Moller Plesset perturbation | MP2 | c1ov | c1ov | c1ov | c1ov | c1ov c2ov |