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 | s1o s2o |
---|---|---|
composite | G1 | s1e |
G2MP2 | s1e | |
G2 | s1e | |
CBS-Q | s1e |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | s1dnf | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1o | s1ov | s1ov | s1o | s1ov s2ov | |
density functional | LSDA | s1dnf | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||
BLYP | s1dnf | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||||||
B1B95 | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||||
B3LYP | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1o | s1ov | s1ov | s1ov | |||
B3LYPultrafine | s1ov | s1ov | ||||||||||||||||||
B3PW91 | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||||||
mPW1PW91 | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||||
M06-2X | s1ov s2ov | s1ov s2ov | ||||||||||||||||||
PBEPBE | s1dnf | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||||
PBE1PBE | s1ov | |||||||||||||||||||
TPSSh | s1ov | s1ov | s1ov s2ov | s1ov | ||||||||||||||||
wB97X-D | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | ||||||||||||
B97D3 | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | s1ov s2ov | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1ov | s1o | s1o | s1o | s1o | |||||
MP2=FULL | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | s1ov | s1ov | s1o | s1ov s2ov | |||||||
MP3 | s1ov | s1o | ||||||||||||||||||
MP3=FULL | s1ov | s1ov | ||||||||||||||||||
MP4 | s1ov | s1ov | s1ov | s1ov | ||||||||||||||||
B2PLYP | s1ov | |||||||||||||||||||
B2PLYP=FULLultrafine | s1ov s2ov | s1ov s2ov | s2ov | s1ov s2ov | ||||||||||||||||
Configuration interaction | CID | s1ov | s1ov | s1ov | s1ov | s1ov | ||||||||||||||
CISD | s1ov | s1ov | s1ov | s1ov | s1ov | |||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||||
QCISD(T) | s1ov | s1ov | s1ov | |||||||||||||||||
Coupled Cluster | CCD | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | ||||||
CCSD | s1ov | s1ov | s1ov | |||||||||||||||||
CCSD(T) | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | s1ov | |||||||||||||
CCSD(T)=FULL | s1ov | s1ov | s1ov | s1ov | ||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | ||||
density functional | B3LYP | s1ov | s1ov | s1ov | s1ov | s1ov s2ov | ||||
PBEPBE | s1ov s2ov | |||||||||
Moller Plesset perturbation | MP2 | s1ov | s1ov | s1ov | s1ov | s1ov s2ov |
aug-cc-pVTZ | ||
---|---|---|
Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | s1e |
Coupled Cluster | CCSD// MP2FC/6-31G* | s1e |
CCSD(T)// MP2FC/6-31G* | s1e |