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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 | PM6 | freq1 |
|---|---|---|
| composite | G2 | freq |
| G3 | freq | |
| G4 | freq1 | |
| CBS-Q | freq |
| 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq | freq | freq | freq | freq | freq1 | freq1 | ||||||||
| density functional | LSDA | freq | freq | |||||||||||||
| BLYP | freq | freq | freq | freq | freq | |||||||||||
| B1B95 | freq | |||||||||||||||
| B3LYP | freq | freq | freq | freq | freq1 | freq1 | freq1 | |||||||||
| B3LYPultrafine | freq | freq1 | freq1 | |||||||||||||
| B3PW91 | freq | freq | freq | |||||||||||||
| mPW1PW91 | freq | freq | ||||||||||||||
| M06-2X | freq | freq1 | freqR | |||||||||||||
| PBEPBE | freq | freq | ||||||||||||||
| PBEPBEultrafine | freq | |||||||||||||||
| PBE1PBE | freq1 | |||||||||||||||
| HSEh1PBE | freq | freq1 | freq1 | freq1 | ||||||||||||
| TPSSh | freq | freq1 | freq1 | freq1 | ||||||||||||
| wB97X-D | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | ||||||||
| B97D3 | freq | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | freqR | |||||||
| 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 | freq1 | freq1 | ||||||||
| MP2=FULL | freq | freq | freq | freq | ||||||||||||
| MP3 | freq | |||||||||||||||
| MP3=FULL | freq1 | freq1 | ||||||||||||||
| B2PLYP | freq | freq1 | ||||||||||||||
| B2PLYP=FULLultrafine | freqR | freqR | freqR | freq | ||||||||||||
| Configuration interaction | CID | freq | ||||||||||||||
| CISD | freq | |||||||||||||||
| 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 | ||||||||||
| Coupled Cluster | CCD | freq | freq | freq | freq | |||||||||||
| 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 | freq1 | ||||
| density functional | B3LYP | freq | freq1 | |||||||
| PBEPBE | freq1 | |||||||||
| Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq1 |
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