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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 | c1o c2o c3ov |
---|---|---|
composite | G1 | c3e |
G2MP2 | c3e | |
G2 | c3e | |
G3 | c3e | |
G3B3 | c3e | |
G4 | c3e | |
CBS-Q | c3e |
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 | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c1ov c2ov c3ov | |
density functional | LSDA | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | ||||||
BLYP | c3ov | c3ov | c3ov | c3ov | c1ov c2ov c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||||
B1B95 | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||
B3LYP | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||
B3LYPultrafine | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | ||||||||||||
B3PW91 | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||||
mPW1PW91 | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||
M06-2X | c3ov | c3ov | c1ov c2ov c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c1ov c2ov | c3ov | c3ov | c3ov | c3ov | c3ov | ||
PBEPBE | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||
PBEPBEultrafine | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | ||||||||||||
PBE1PBE | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||
HSEh1PBE | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3o | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||
TPSSh | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c1ov c2ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||||
wB97X-D | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | ||||||||||
B97D3 | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | c1ov c2ov c3ov | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c3ov | c3ov | c3ov | c3ov | c1ov c2ov c3ov | c3ov | c3ov | c1ov c2ov c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | ||
MP2=FULL | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||
MP3 | c3ov | c3ov | c3ov | c3ov | c3ov | |||||||||||||
MP3=FULL | c3ov | c3ov | c3ov | c3ov | c3ov | |||||||||||||
MP4 | c3ov | c3ov | c3ov | c3ov | c3ov | c3dnf | c3o | |||||||||||
MP4=FULL | c3ov | c3ov | c3ov | c3ov | c3dnf | c3ov | c3dnf | |||||||||||
B2PLYP | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||
B2PLYP=FULL | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | |||
B2PLYP=FULLultrafine | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | ||||||||||||||
Configuration interaction | CID | c3ov | c3ov | c3ov | c3ov | c3ov | ||||||||||||
CISD | c3ov | c3ov | c3ov | c3ov | c3ov | |||||||||||||
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 | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3o | c3ov | c3ov | c3ov | |||
QCISD(T) | c3ov | c3ov | c3ov | c3dnf | c3ov | c3dnf | ||||||||||||
Coupled Cluster | CCD | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c3o | |||
CCSD | c3ov | c3ov | c3ov | c3ov | c3ov | c3dnf | ||||||||||||
CCSD=FULL | c3ov | c3ov | c3ov | c3ov | c3ov | c3o | ||||||||||||
CCSD(T) | c3ov | c3ov | c3ov | c3dnf | c3ov | c3dnf | ||||||||||||
CCSD(T)=FULL | c3ov | c3ov | c3ov | c3dnf | c3ov | c3dnf | ||||||||||||
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 | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c1ov c2ov c3ov | ||
density functional | B3LYP | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c1ov c2ov c3ov | ||
PBEPBE | c1ov c2ov c3ov | |||||||||
Moller Plesset perturbation | MP2 | c3ov | c3ov | c3ov | c3ov | c3ov | c3ov | c1ov c2ov c3ov |