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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 |
---|---|---|
composite | G1 | c1e |
G2MP2 | c1e | |
G2 | c1e | |
G3 | c1e | |
G3B3 | 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-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
density functional | LSDA | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||||||
BLYP | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||
B1B95 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | |||
B3LYP | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | |||
B3LYPultrafine | c1ov | c1ov | c1ov | ||||||||||||||
B3PW91 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||
mPW1PW91 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||
M06-2X | c1ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | c1ov | c1ov | c1ov | |||
PBEPBE | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||
PBEPBEultrafine | c1ov | c1ov | c1ov | ||||||||||||||
PBE1PBE | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||
HSEh1PBE | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1o | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | ||||
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 | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov c2ov | c1ov 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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | c1ov | c1o | c1ov c2ov | c1ov | c1ov | c1o | c1ov | c2ov | c1ov | ||
MP2=FULL | c1ov | c1ov | c1ov | c1ov | c2ov | c1ov | c1o | c1ov | c1ov | c1ov | c1o | c1ov | c2ov | ||||
MP3 | c1ov | c1o c2o | |||||||||||||||
MP3=FULL | c1ov c2ov | c1ov c2ov | |||||||||||||||
MP4 | c1dnf | c1dnf | |||||||||||||||
MP4=FULL | c1dnf | c1dnf | c1dnf | ||||||||||||||
B2PLYP=FULLultrafine | c1ov c2ov | c1ov c2ov | c1ov c2o | c1ov c2o | |||||||||||||
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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | c1ov | c1ov | c1ov | c1ov | c1ov | c1o | c1ov | c1ov | c1o | c1o | c1ov | |||||
QCISD(T) | c1dnf | c1dnf | c1dnf | c1dnf | |||||||||||||
Coupled Cluster | CCD | c1ov | c1ov | c1ov | c1ov | c1o | c1ov | c1o | c1ov | ||||||||
CCSD | c1ov | c1o | c1ov | ||||||||||||||
CCSD=FULL | c1ov | ||||||||||||||||
CCSD(T) | c1dnf | c1dnf | |||||||||||||||
CCSD(T)=FULL | c1dnf | c1dnf | |||||||||||||||
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-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 | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | ||
density functional | B3LYP | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov | c1ov c2ov | ||
PBEPBE | c1ov c2ov | |||||||||
Moller Plesset perturbation | MP2 | c1ov | c1ov | c1o | c1o | c1ov | c1ov | c1ov c2o |
6-31G* | cc-pVTZ | ||
---|---|---|---|
hartree fock | HF | s1c1t1 | s1c1t1 |
density functional | B3LYP | s1c1t1 | s1c1t1 |
wB97X-D | s1c1t1 | ||
6-31G* | cc-pVTZ | ||
Moller Plesset perturbation | MP2 | s1c1t1 | s1c1t1 |
6-31G* | cc-pVTZ |