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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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Calculated internal rotation data available. Internal rotation corresponds to mode 15.
semi-empirical | PM6 | freq |
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composite | G2 | freq |
G3 | freq | |
G3B3 | freq | |
G4 | 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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
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hartree fock | HF | 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 | |||||||
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 | freq | |||||
B3LYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||
B3LYPultrafine | freq | freq | |||||||||||||||
B3PW91 | freq | freq | freq | freq | freq | freq | freq | freq | freq | dnf | freq | freq | |||||
mPW1PW91 | freq | freq | freq | freq | dnf | freq | freq | freq | freq | freq | freq | freq | |||||
M06-2X | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freqR | freq | dnf | ||||
PBEPBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
HSEh1PBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||||
TPSSh | freq | freq | freq | freq | |||||||||||||
wB97X-D | freq | freq | freq | freq | freq | freq | freq | freq | |||||||||
B97D3 | freq | freq | freq | freq | freq | freq | freq | freq | freqR | ||||||||
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 | freq | 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 | |||||
ROMP2 | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | |||||
MP3 | freq | ||||||||||||||||
MP3=FULL | freq | freq | |||||||||||||||
MP4 | freq | freq | freq | ||||||||||||||
B2PLYP | freq | ||||||||||||||||
B2PLYP=FULLultrafine | freqR | freqR | freqR | 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 | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
QCISD(T) | freq | freq | |||||||||||||||
Coupled Cluster | CCD | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
CCSD | freq | freq | freq | ||||||||||||||
CCSD(T) | dnf | dnf | |||||||||||||||
CCSD(T)=FULL | dnf | freq | dnf | ||||||||||||||
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 | freq | freq | freq | freq | freq | freq | freq | ||
density functional | B3LYP | freq | freq | freq | freq | freq | freq | freq | ||
PBEPBE | freq | |||||||||
Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq | freq |
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