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 | G3 | e |
---|---|---|
CBS-Q | e |
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 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov |
density functional | BLYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||
B1B95 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ||||
B3LYP | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ov | ov | |
B3LYPultrafine | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||
B3PW91 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
mPW1PW91 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
M06-2X | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
PBEPBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
PBEPBEultrafine | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||||||
PBE1PBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ov | ov | ov | ov | ov | ov | ov | |||
HSEh1PBE | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | |||
TPSSh | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |
wB97X-D | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | |||
B97D3 | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | |||
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 | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ov | ov | ov | ov | o | ov | o | o | ov | o |
MP2=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | ov | ov | ov | o | ov | o | ov | o | ||
B2PLYP | ov | ov | ov | ov | ov | ov | ov | o | ov | ov | ov | ov | ov | o | ov | o | o | ||||
B2PLYP=FULL | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | o | ov | ov | ov | o | o | |||||
B2PLYP=FULLultrafine | ov | ov | ov | ov | ov | ov | ov | ov | ov | o | o | ov | ov | ov | ov | o | o | ||||
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 | ov | ov | ov | ov | ov | o | ov | ov | o | o | ov | o | ||||||||
QCISD(T) | o | o | o | o | o | o | o | ||||||||||||||
Coupled Cluster | CCD | ov | ov | ov | o | ov | o | o | o | ||||||||||||
CCSD | ov | ov | o | ov | o | o | ov | o | |||||||||||||
CCSD(T) | o | o | o | o | o | o | o | ||||||||||||||
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 | ov | ov | ov | ov | ov | ov | ov | ||
density functional | BLYP | ov | ||||||||
B1B95 | ov | |||||||||
B3LYP | ov | ov | ov | ov | ov | ov | ov | |||
B3LYPultrafine | ov | |||||||||
B3PW91 | ov | |||||||||
mPW1PW91 | ov | |||||||||
M06-2X | ov | |||||||||
PBEPBE | ov | |||||||||
PBEPBEultrafine | ov | |||||||||
PBE1PBE | ov | |||||||||
HSEh1PBE | ov | |||||||||
TPSSh | ov | |||||||||
wB97X-D | ov | ov | ov | ov | ov | ov | ov | |||
B97D3 | ov | |||||||||
Moller Plesset perturbation | MP2 | ov | ov | ov | ov | ov | ov | ov | ||
MP2=FULL | ov | |||||||||
B2PLYP | o | |||||||||
B2PLYP=FULL | o | |||||||||
B2PLYP=FULLultrafine | ov | |||||||||
Quadratic configuration interaction | QCISD(T) | o | ||||||||
Coupled Cluster | CCSD(T) | o |