Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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composite | G1 | c1e |
---|---|---|
G2MP2 | c1e | |
G2 | c1e | |
G3 | c1e | |
G3B3 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov | c2ov | c2ov | c2ov | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | |
density functional | BLYP | c1ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | |
B1B95 | c1ov | c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
B3LYP | c1ov | c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
B3LYPultrafine | c2ov | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||||||
B3PW91 | c1ov | c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
mPW1PW91 | c1ov | c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
M06-2X | c1ov | c2ov | c2ov | c2ov | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
PBEPBE | c1ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
PBEPBEultrafine | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||||||
PBE1PBE | c1ov | c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
HSEh1PBE | c1ov | c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
TPSSh | c1ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
wB97X-D | c1ov | c2ov | c1ov c2ov | c2ov | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
B97D3 | c1ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | c1ov 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | |
MP2=FULL | c1ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
MP3 | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov c2o | ||||||||||||
MP3=FULL | c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | |||
MP4 | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | |||||||||
MP4=FULL | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||||||||||
B2PLYP | c1ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
B2PLYP=FULL | c1ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
B2PLYP=FULLultrafine | c1ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov c2o | c1ov | c1ov c2o | ||
Configuration interaction | CID | c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov c2o | |||||||||
CISD | c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c2ov | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
QCISD(T) | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||||||||||
QCISD(T)=FULL | c1ov c2o | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | |||||||||||
QCISD(TQ) | c2o | c2o | ||||||||||||||||
QCISD(TQ)=FULL | c2o | |||||||||||||||||
Coupled Cluster | CCD | c2ov | c2ov | c1ov c2o | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||
CCSD | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | |||||||
CCSD=FULL | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||||||||||
CCSD(T) | c1ov c2o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2o | c1ov | c1ov | ||||||
CCSD(T)=FULL | c1ov c2o | c1ov | c1ov | c1ov | c1ov c2o | 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 | 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 | c2ov | c1ov c2ov | c2ov | c1ov c2ov | c2ov | c2ov | c1ov | ||
density functional | BLYP | c1ov | ||||||||
B1B95 | c1ov | |||||||||
B3LYP | c2ov | c1ov c2o | c1ov c2ov | c1ov c2o | c2ov | c2ov | c1ov | |||
B3LYPultrafine | c1ov | |||||||||
B3PW91 | c1ov | |||||||||
mPW1PW91 | c1ov | |||||||||
M06-2X | c1ov | |||||||||
PBEPBE | c1ov | |||||||||
PBEPBEultrafine | c1ov | |||||||||
PBE1PBE | c1ov | |||||||||
HSEh1PBE | c1ov | |||||||||
TPSSh | c1ov | |||||||||
wB97X-D | c2ov | c1ov c2o | c2ov | c1ov c2o | c1ov c2ov | c2ov | c1ov | |||
B97D3 | c1ov | |||||||||
Moller Plesset perturbation | MP2 | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov c2o | c1ov | ||
MP2=FULL | c1ov | |||||||||
MP3 | c1ov | |||||||||
MP3=FULL | c1ov | |||||||||
MP4 | c1ov | |||||||||
MP4=FULL | c1ov | |||||||||
B2PLYP | c1ov | |||||||||
B2PLYP=FULL | c1ov | |||||||||
B2PLYP=FULLultrafine | c1ov | |||||||||
Configuration interaction | CID | c1ov | ||||||||
CISD | c1ov | |||||||||
Quadratic configuration interaction | QCISD | c1ov | ||||||||
QCISD(T) | c1ov | |||||||||
QCISD(T)=FULL | c1ov | |||||||||
Coupled Cluster | CCD | c1ov | ||||||||
CCSD | c1ov | |||||||||
CCSD=FULL | c1ov | |||||||||
CCSD(T) | c1ov | |||||||||
CCSD(T)=FULL | c1ov |