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 | AM1 | c1o |
---|---|---|
PM3 | c1o c2ov | |
composite | G1 | c1e |
G2MP2 | c1e | |
G2 | c1e | |
G3 | c1e | |
G3B3 | c1e | |
G3MP2 | c2e | |
G4 | c1e c2e | |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov c2ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | |
density functional | LSDA | c1o c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||
BLYP | c1o c2ov | c1o c2ov | c1o c2ov | c1o c2ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||
B1B95 | c1o c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||
B3LYP | c1o | c1o c2ov | c1o c2ov | c1o c2ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
B3LYPultrafine | c1ov | c2ov | ||||||||||||||||||
B3PW91 | c1o c2ov | c1o c2ov | c1o c2ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||
mPW1PW91 | c1o c2ov | c1ov | c1ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||
M06-2X | c1ov c2ov | c1ov | c1ov | |||||||||||||||||
PBEPBE | c1o c2ov | c1ov | c1ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||
PBE1PBE | c1ov | |||||||||||||||||||
HSEh1PBE | c1o | |||||||||||||||||||
TPSSh | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||||||||||||
wB97X-D | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||||||||
B97D3 | c1o c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1o c2ov | c1ov | c1ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | |||||
MP2=FULL | c1o c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||
MP3 | c1ov | c1o c2o | ||||||||||||||||||
MP3=FULL | c1ov c2ov | c1ov c2ov | ||||||||||||||||||
MP4 | c1ov | c1ov | c1ov | c1ov | ||||||||||||||||
B2PLYP | c1ov c2ov | |||||||||||||||||||
B2PLYP=FULLultrafine | c1ov | c1ov | c1ov | c1ov | ||||||||||||||||
Configuration interaction | CID | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||||||||||
CISD | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||
QCISD(T) | c1ov | |||||||||||||||||||
Coupled Cluster | CCD | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||||||
CCSD | c1ov | |||||||||||||||||||
CCSD(T) | 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 | 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 | c1o c2ov | c1ov | c1o c2ov | c1ov | c1o c2ov | c1o c2ov | c1ov c2ov | ||
density functional | B3LYP | c1o c2ov | c1ov | c1o c2ov | c1ov | c1o c2ov | c1o c2ov | c1ov c2ov | ||
PBEPBE | c1ov c2ov | |||||||||
Moller Plesset perturbation | MP2 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2ov |
cc-pVTZ | aug-cc-pVTZ | ||
---|---|---|---|
Moller Plesset perturbation | MP2FC// B3LYP/6-31G* | c1e | |
MP2FC// MP2FC/6-31G* | c1e | ||
Coupled Cluster | CCSD(T)// B3LYP/6-31G* | c1e | |
CCSD// MP2FC/6-31G* | c1e | ||
CCSD(T)// MP2FC/6-31G* | c1e |