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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 modes 12, 17
| semi-empirical | AM1 | freqR |
|---|---|---|
| PM3 | freqR | |
| PM6 | freq1 | |
| composite | G4 | freq |
| 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 | cc-pV(T+d)Z | Sadlej_pVTZ | 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 | freq | freq | freqR | freqR |
| density functional | BLYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq | freq1R | freqR | |||
| B1B95 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq | freqR | freqR | ||||
| B3LYP | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | dnf | freqR | freq | freq | freqR | freqR | |
| B3LYPultrafine | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | |||||||||
| B3PW91 | freqR | freq | freq | freq | freq | freq | freq | freq | freqR | freqR | freqR | freqR | freq | freq | freqR | freqR | freq | freqR | freqR | ||||
| mPW1PW91 | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq | 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 | freq | freq1 | 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 | freq1R | 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 | 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 | cc-pV(T+d)Z | Sadlej_pVTZ | 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 | freq | freq | freqR | freqR |
| MP2=FULL | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freqR | freq | freqR | ||||
| MP3 | freq | freq | |||||||||||||||||||||
| MP3=FULL | freq | freq | |||||||||||||||||||||
| MP4 | freq | ||||||||||||||||||||||
| 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 | |||||
| Configuration interaction | CID | freq | |||||||||||||||||||||
| CISD | 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 | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | freq | freq | freq | freq | freq | freq | ||||||||||||||||
| Coupled Cluster | CCD | 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 | aug-cc-pVQZ | cc-pV(T+d)Z | Sadlej_pVTZ | 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 | freq | freqR | freqR | freqR | freqR | freqR | freqR | ||
| density functional | BLYP | freqR | ||||||||
| B1B95 | freq | freq | 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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