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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 | freq2 |
---|---|---|
PM6 | freq | |
composite | G2 | freq |
G3 | freq | |
G3B3 | freq2 | |
G4 | freq2 | |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |
density functional | LSDA | freq | freq | freq | freq | freq | freq | freq2 | freq2 | freq2 | freq | freq2 | freq2 | ||
BLYP | freq | freq | freq | freq | freq | freq | freq | freq2 | freq2 | freq | freq | freq2 | freq2 | ||
B1B95 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq2 | |||
B3LYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq2 | freq2 | ||
B3LYPultrafine | freq | freq | freq | ||||||||||||
B3PW91 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq2 | ||
mPW1PW91 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq2 | ||
M06-2X | freq | freq | freq | freq | freq | freq | freq | freq2 | freq2 | freq | freqR | freq | freq2 | freq2 | |
PBEPBE | freq | freq | freq | freq | freq | freq | freq | freq2 | freq2 | freq | freq | freq2 | freq2 | ||
PBEPBEultrafine | freq | freq | freq2 | ||||||||||||
PBE1PBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq2 | |||
HSEh1PBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq2 | |||
TPSSh | freq | freq | freq | freq | |||||||||||
wB97X-D | freq | freq | freq | freq | freq | freq | freq2 | ||||||||
B97D3 | freq | freq | freq | freq | freq | freq | freq2 | ||||||||
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 | ||
Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |
MP2=FULL | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
MP3 | freq | ||||||||||||||
MP3=FULL | freq | freq | |||||||||||||
MP4 | freq | freq | freq | freq | freq | freq | |||||||||
MP4=FULL | freq | freq | freq | freq | freq | ||||||||||
B2PLYP=FULLultrafine | freqR | freqR | freqR | ||||||||||||
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 | ||
Quadratic configuration interaction | QCISD | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
QCISD(T) | freq | freq | freq | freq | |||||||||||
Coupled Cluster | CCD | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
CCSD | freq | freq | freq | freq | |||||||||||
CCSD=FULL | freq | freq | freq | freq | |||||||||||
CCSD(T) | freq | freq | freq | freq | |||||||||||
CCSD(T)=FULL | 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 |
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 | ||||
density functional | B3LYP | freq | freq | freq | freq | freq2 | ||||
PBEPBE | freq2 | |||||||||
Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq |
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