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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 | AM1 | freq |
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PM3 | freq | |
composite | G2 | freq |
G3 | freq | |
G3B3 | freq | |
CBS-Q | freq |
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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||
ROHF | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
density functional | BLYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||||
B1B95 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||||||
B3LYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||
B3LYPultrafine | freq | ||||||||||||||||||
B3PW91 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||
mPW1PW91 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||
M06-2X | freq | ||||||||||||||||||
PBEPBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||||
TPSSh | freq | ||||||||||||||||||
wB97X-D | freq | freq | freq | freq | freq | freq | freq | freq | |||||||||||
B97D3 | freq | freq | freq | freq | freq | freq | freq | freq | |||||||||||
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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | dnf | |||||||
MP2=FULL | freq | freq | freq | dnf | freq | freq | freq | freq | freq | freq | freq | freq | |||||||
MP3 | freq | ||||||||||||||||||
Configuration interaction | CID | freq | freq | freq | freq | freq | |||||||||||||
CISD | freq | freq | freq | freq | freq | ||||||||||||||
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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | dnf | dnf | freq | freq | dnf | dnf | ||||||||||||
Coupled Cluster | CCD | dnf | dnf | dnf | freq | freq | dnf | freq | |||||||||||
CCSD | freq | ||||||||||||||||||
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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freq | freq | freq | freq | freq | freq | freq | ||
density functional | B3LYP | freq | freq | dnf | dnf | dnf | freq | |||
PBEPBE | freq | |||||||||
Moller Plesset perturbation | MP2 | dnf | freq | freq | freq | freq | freq |
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