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 | c2ov |
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PM3 | c1o c2ov | |
composite | G1 | c1e c2e |
G2MP2 | c1e c2e | |
G2 | c1e c2e | |
G3 | c1e c2e | |
G3B3 | c1e c2e | |
G4 | c1e c2e | |
CBS-Q | c1e c2e |
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-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c2o | c2o | c1ov c2o |
ROHF | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c2o | c2o | c2o | |||
density functional | LSDA | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||||
BLYP | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1o c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c2ov | c2ov | c2ov | c2ov | |||
B1B95 | c1ov c2o | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c2ov | |||
B3LYP | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c2ov | c2ov | c2ov | |
B3LYPultrafine | c2ov | c1ov c2o | c2o | c2ov | c2o | c2ov | c2ov | c2ov | c2o | c2ov | c2ov | c1ov c2ov | c2ov | c2ov | |||||||
B3PW91 | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c2o | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c2ov | c2ov | c2ov | c2ov | |||
mPW1PW91 | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c2ov | |||
M06-2X | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2ov | c2o | |||
PBEPBE | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c2ov | |||
PBEPBEultrafine | c2ov | c2o | c2o | c2ov | c2o | c2ov | c2ov | c2ov | c2o | c2ov | c2ov | c2ov | c2ov | c2ov | |||||||
PBE1PBE | c1ov c2o | c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c2ov | |||
HSEh1PBE | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | c1o c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c2ov | |||
TPSSh | c2o | c2ov | c2ov | c2ov | c1ov c2o | c2o | c1ov c2o | c2o | c2o | c1ov c2o | c2o | c2o | c2o | c1ov c2o | c2o | c2ov | c2o | c2o | c2ov | c2o | |
wB97X-D | c2o | c2ov | c1ov c2ov | c2ov | c1ov c2o | c2o | c1o c2ov | c2o | c1ov c2ov | c2ov | c2ov | c1ov c2ov | c1o c2o | c1ov c2ov | c2ov | c2ov | c1ov c2ov | c2ov | c2ov | c2ov | |
B97D3 | c2o | c1ov c2ov | c2ov | c2ov | c1ov c2o | c2o | c1ov c2o | c2o | c1ov c2o | c2ov | c1ov c2ov | c1ov c2o | c2o | c1ov c2o | c2ov | c2ov | c1ov c2ov | c2ov | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c1o c2o | c2ov | c1ov c2o | c1o c2o | c2ov | c2o | c2o |
MP2=FULL | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c1o c2ov | c2ov | c1ov c2o | c1o c2ov | c2ov | c2o | c2ov | |
ROMP2 | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c2ov | c2ov | ||||
MP3 | c1ov c2o | c1o c2o | c2o | c2o | c2o | c2ov | c2o | c2o | |||||||||||||
MP3=FULL | c2o | c2o | c2ov | c1ov c2o | c2o | c1ov c2o | c2o | c2o | c2ov | c2ov | c2o | c2o | c2ov | c2o | c2ov | c2o | c2ov | ||||
MP4 | c1ov c2o | c1ov c2o | c2o | c2o | c2o | c2o | c1ov c2ov | c2o | c2o | c2o | c2o | ||||||||||
MP4=FULL | c2o | c2o | c2o | c2o | c2ov | c2o | c2ov | c2o | c2ov | ||||||||||||
B2PLYP | c2o | c2ov | c2ov | c2ov | c2o | c2o | c2o | c2o | c2o | c2ov | c2ov | c2o | c2o | c2ov | c2ov | c2ov | c2ov | c2ov | |||
B2PLYP=FULL | c2o | c2ov | c2ov | c2ov | c2o | c2o | c2o | c2o | c2o | c2ov | c2ov | c2o | c2o | c2ov | c2ov | c2ov | c2ov | c2ov | |||
B2PLYP=FULLultrafine | c2o | c2ov | c2ov | c2ov | c1ov c2o | c2o | c2o | c2o | c2o | c2ov | c2ov | c2o | c1ov c2o | c1ov c2ov | c2ov | c1ov c2ov | c2ov | c2ov | |||
Configuration interaction | CID | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c2o | c2o | c2ov | c2o | c2o | ||||||||||
CISD | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c2o | c2o | c2ov | c2o | c2o | |||||||||||
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-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c2o | c2o | |||
QCISD(T) | c1o c2o | c2o | c2o | c1ov c2o | c1ov c2o | c2ov | c1ov c2o | c1o c2o | c2o | c2o | |||||||||||
QCISD(T)=FULL | c2o | c2o | c2ov | c2o | c2ov | c2ov | c2o | c2o | c2o | c2ov | |||||||||||
Coupled Cluster | CCD | c1ov c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2o | c1ov c2o | c2o | c2o | |||
CCSD | c1ov c2o | c2o | c2o | c2o | c2o | c2ov | c2ov | c2o | c1ov c2o | c1ov c2ov | c2ov | c2o | c2o | c2o | c2o | c2o | |||||
CCSD=FULL | c2o | c2ov | c2ov | c2o | c2o | c2ov | c2ov | c2o | c2ov | c2o | c2ov | ||||||||||
CCSD(T) | c1ov c2o | c2o | c2o | c2o | c2o | c2o | c2o | c1ov c2o | c1ov c2o | c1ov c2ov | c2ov | c1ov c2o | c2o | c2ov | c2o | c2o | |||||
CCSD(T)=FULL | c1ov c2o | c2ov | c1ov c2o | c1ov c2o | c1ov c2ov | c2ov | c1ov c2o | c2ov | c2o | c2o | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c2o | c1ov c2o | |||
ROHF | c2o | c2o | ||||||||
density functional | LSDA | c2ov | ||||||||
BLYP | c2o | c2ov | ||||||||
B1B95 | c2ov | c2ov | ||||||||
B3LYP | c1ov c2ov | c2ov | c1ov c2ov | c1ov c2ov | c2ov | c1ov c2ov | ||||
B3LYPultrafine | c2ov | c2ov | ||||||||
B3PW91 | c2ov | c2ov | ||||||||
mPW1PW91 | c2ov | c2ov | ||||||||
M06-2X | c2o | c2o | ||||||||
PBEPBE | c2ov | c2ov | c1ov c2ov | |||||||
PBEPBEultrafine | c2ov | c2ov | ||||||||
PBE1PBE | c2ov | c2ov | ||||||||
HSEh1PBE | c2ov | c2ov | ||||||||
TPSSh | c2o | c2o | ||||||||
wB97X-D | c2ov | c2ov | c2ov | c2ov | c2ov | c2ov | ||||
B97D3 | c2o | c2ov | ||||||||
Moller Plesset perturbation | MP2 | c1ov c2o | c1ov c2o | c1ov c2ov | c1ov c2ov | c2o | c1ov c2o | |||
MP2=FULL | c2ov | c2ov | ||||||||
ROMP2 | c2ov | c2ov | ||||||||
MP3 | c2ov | c2ov | ||||||||
MP3=FULL | c2ov | c2ov | ||||||||
MP4 | c2o | c2ov | ||||||||
MP4=FULL | c2ov | c2ov | ||||||||
B2PLYP | c2ov | c2ov | ||||||||
B2PLYP=FULL | c2ov | c2ov | ||||||||
B2PLYP=FULLultrafine | c2ov | c2ov | ||||||||
Configuration interaction | CID | c2o | c2ov | |||||||
CISD | c2o | c2ov | ||||||||
Quadratic configuration interaction | QCISD | c2ov | c2ov | |||||||
QCISD(T) | c2ov | c2ov | ||||||||
QCISD(T)=FULL | c2ov | c2ov | ||||||||
Coupled Cluster | CCD | c2ov | c2ov | |||||||
CCSD | c2ov | c2ov | ||||||||
CCSD=FULL | c2ov | c2ov | ||||||||
CCSD(T) | c2ov | c2o | c2ov | |||||||
CCSD(T)=FULL | c2ov | c2ov |