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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 | freq |
|---|
| STO-3G | 3-21G | 3-21G* | ||
|---|---|---|---|---|
| hartree fock | HF | freq | freq | freq |
| density functional | LSDA | freq | freq | freq |
| BLYP | freq | freq | freq | |
| B1B95 | freq | freq | ||
| B3LYP | freq | freq | freq | |
| B3LYPultrafine | freq | |||
| B3PW91 | freq | freq | freq | |
| mPW1PW91 | freq | freq | freq | |
| M06-2X | freq | freq | freq | |
| PBEPBE | freq | freq | freq | |
| PBEPBEultrafine | freq | |||
| PBE1PBE | freq | freq | ||
| HSEh1PBE | freq | freq | freq | |
| TPSSh | freq | freq | freq | |
| wB97X-D | freq | freq | freq | |
| B97D3 | freq | freq | freq | |
| STO-3G | 3-21G | 3-21G* | ||
| Moller Plesset perturbation | MP2 | freq | freq | freq |
| MP2=FULL | freq | freq | freq | |
| MP3=FULL | freq | freq | ||
| MP4 | freq | |||
| MP4=FULL | freq | |||
| B2PLYP | freq | freq | freq | |
| B2PLYP=FULL | freq | freq | freq | |
| B2PLYP=FULLultrafine | freq | freq | freq | |
| Configuration interaction | CID | freq | freq | |
| CISD | freq | freq | ||
| STO-3G | 3-21G | 3-21G* | ||
| Quadratic configuration interaction | QCISD | freq | freq | |
| Coupled Cluster | CCD | freq | freq | |
| STO-3G | 3-21G | 3-21G* |
| 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 | ||||
| density functional | LSDA | freq | ||||||||
| BLYP | freq | |||||||||
| B1B95 | freq | |||||||||
| B3LYP | freq | freq | freq | freq | freq | |||||
| B3LYPultrafine | freq | |||||||||
| B3PW91 | freq | |||||||||
| mPW1PW91 | freq | |||||||||
| M06-2X | freq | |||||||||
| PBEPBE | freq | |||||||||
| PBEPBEultrafine | freq | |||||||||
| PBE1PBE | freq | |||||||||
| HSEh1PBE | freq | |||||||||
| TPSSh | freq | |||||||||
| wB97X-D | freq | freq | freq | freq | freq | |||||
| B97D3 | freq | |||||||||
| Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | ||||
| MP2=FULL | freq | |||||||||
| MP3 | freq | |||||||||
| MP3=FULL | freq | |||||||||
| MP4 | freq | |||||||||
| MP4=FULL | freq | |||||||||
| B2PLYP | freq | |||||||||
| B2PLYP=FULL | freq | |||||||||
| B2PLYP=FULLultrafine | freq | |||||||||
| Configuration interaction | CID | freq | ||||||||
| CISD | freq | |||||||||
| Quadratic configuration interaction | QCISD | freq | ||||||||
| QCISD(T) | freq | |||||||||
| QCISD(T)=FULL | freq | |||||||||
| QCISD(TQ) | dnf | |||||||||
| QCISD(TQ)=FULL | dnf | |||||||||
| Coupled Cluster | CCD | freq | ||||||||
| CCSD | freq | |||||||||
| CCSD=FULL | freq | |||||||||
| CCSD(T) | freq | |||||||||
| CCSD(T)=FULL | freq |
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