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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 13.
| semi-empirical | AM1 | freqR |
|---|---|---|
| PM3 | freqR | |
| molecular mechanics | DREIDING | 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 | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR |
| density functional | BLYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| B1B95 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| B3LYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | ||
| B3LYPultrafine | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||||||
| B3PW91 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | ||||||||||||
| mPW1PW91 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| M06-2X | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| PBEPBE | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| PBEPBEultrafine | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||||||
| PBE1PBE | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| HSEh1PBE | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| TPSSh | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |
| wB97X-D | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| B97D3 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |
| MP2=FULL | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| B2PLYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| B2PLYP=FULL | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | ||||
| B2PLYP=FULLultrafine | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | 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 | 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 | freqR | freqR | freqR | freqR | freqR | freqR | |||
| density functional | BLYP | freqR | ||||||||
| B1B95 | freqR | |||||||||
| B3LYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| B3LYPultrafine | freqR | |||||||||
| B3PW91 | freqR | |||||||||
| mPW1PW91 | freqR | |||||||||
| M06-2X | freqR | |||||||||
| PBEPBE | freqR | |||||||||
| PBEPBEultrafine | freqR | |||||||||
| PBE1PBE | freqR | |||||||||
| HSEh1PBE | freqR | |||||||||
| TPSSh | freqR | |||||||||
| wB97X-D | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||
| B97D3 | freqR | |||||||||
| Moller Plesset perturbation | MP2 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | ||
| MP2=FULL | freqR | |||||||||
| B2PLYP | freqR | |||||||||
| B2PLYP=FULL | freqR | |||||||||
| B2PLYP=FULLultrafine | freqR |
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