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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 | AM1 | freq |
|---|---|---|
| PM6 | freq | |
| composite | G2 | freq |
| G3 | freq | |
| G3B3 | freq | |
| G3MP2 | freq | |
| G4 | freq | |
| CBS-Q | freq | |
| molecular mechanics | DREIDING | freq |
| 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 | freq | freqR | ||
| density functional | BLYP | freqR | ||||||||
| B1B95 | freq | freq | freqR | |||||||
| B3LYP | freq | freq | freq | freq | freq | freq | freqR | |||
| B3LYPultrafine | freqR | |||||||||
| B3PW91 | freqR | |||||||||
| mPW1PW91 | freqR | |||||||||
| M06-2X | freqR | |||||||||
| PBEPBE | freqR | |||||||||
| PBEPBEultrafine | freqR | |||||||||
| PBE1PBE | freqR | |||||||||
| HSEh1PBE | freqR | |||||||||
| TPSSh | freqR | |||||||||
| wB97X-D | freq | freq | freq | freq | freq | freq | freqR | |||
| B97D3 | freqR | |||||||||
| Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq | freqR | ||
| MP2=FULL | freqR | |||||||||
| MP3 | freq | |||||||||
| MP3=FULL | freq | |||||||||
| MP4 | freq | |||||||||
| MP4=FULL | freq | |||||||||
| B2PLYP | freqR | |||||||||
| B2PLYP=FULL | freqR | |||||||||
| B2PLYP=FULLultrafine | freqR | |||||||||
| Configuration interaction | CID | freq | ||||||||
| CISD | freq | |||||||||
| Quadratic configuration interaction | QCISD | freq | ||||||||
| QCISD(T) | freq | |||||||||
| QCISD(T)=FULL | freq | |||||||||
| Coupled Cluster | CCD | freq | ||||||||
| CCSD | freq | |||||||||
| CCSD=FULL | freq | |||||||||
| CCSD(T) | freq | |||||||||
| CCSD(T)=FULL | freq |
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