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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 .
| semi-empirical | PM3 | freq |
|---|---|---|
| PM6 | freq | |
| composite | G3 | freqR |
| CBS-Q | 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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freqR | freqR | freqR | freqR | freq | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq | freqR | freqR | dnf |
| density functional | LSDA | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq | freq | freq | freq | dnf | freq1 | freq | freq | freq | freq | |
| BLYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
| B1B95 | freq | freq1 | freq1 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq1 | freq | ||
| B3LYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
| B3LYPultrafine | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||
| B3PW91 | freq | freq | freq | freq | 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 | freq | freq | freq | freq | ||
| M06-2X | freq | freq | freq | dnf | freq | freq | freq | freq | freq | freq | dnf | dnf | freq | freq | freq2 | freq | ||
| PBEPBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | dnf | ||
| PBEPBEultrafine | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||
| PBE1PBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
| HSEh1PBE | dnf | dnf | dnf | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
| TPSSh | freq | freq | freq | freq | freq | freq | freq | freq | dnf | freq | freq | freq | freq | freq | dnf | freq | ||
| wB97X-D | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | dnf | freq | freq | freq1 | freq | dnf | ||
| B97D3 | freq | freq | dnf | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | dnf | 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-pVDZ | aug-cc-pVTZ | daug-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 | freq | dnf | |||
| MP4 | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | |||||||||
| MP4=FULL | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | ||||||||||
| B2PLYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | dnf | dnf | dnf | freq | dnf | freq | |||
| B2PLYP=FULL | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | dnf | ||||
| B2PLYP=FULLultrafine | freq | freq | freq | freq | freqR | freq | freq | freq | freq | freq | freqR | freq | dnf | |||||
| Configuration interaction | CID | freq | freq | freq | freq | dnf | dnf | |||||||||||
| CISD | freq | freq | dnf | 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-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | freq | dnf | dnf | dnf | dnf | ||||||||||||
| QCISD(T) | dnf | dnf | dnf | dnf | dnf | dnf | ||||||||||||
| Coupled Cluster | CCSD | dnf | dnf | dnf | dnf | dnf | dnf | dnf | ||||||||||
| CCSD(T) | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | 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-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 | freqR | freqR | freqR | freqR | freqR | freqR | freq | ||
| density functional | B3LYP | freq | freq | freq | freq | freq | freq | freq | ||
| PBEPBE | freq | |||||||||
| wB97X-D | freq | freq | freq | freq | freq | freq | ||||
| Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq | freq |
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