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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 |
|---|---|---|
| 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq |
| density functional | LSDA | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||
| BLYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||
| B1B95 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
| B3LYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||
| B3LYPultrafine | freq | freq | |||||||||||||||||
| B3PW91 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
| mPW1PW91 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||||
| M06-2X | freq | freq | |||||||||||||||||
| PBEPBE | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | ||||
| PBEPBEultrafine | freq | ||||||||||||||||||
| PBE1PBE | freq | ||||||||||||||||||
| HSEh1PBE | freq | freq | freq | freq | |||||||||||||||
| TPSSh | freq | freq | freq | freq | |||||||||||||||
| wB97X-D | freq | freq | freq | freq | freq | freq | freq | freq | |||||||||||
| B97D3 | freq | freq | freq | freq | freq | freq | freq | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||
| MP2=FULL | freq | freq | freq | ||||||||||||||||
| MP3 | freq | ||||||||||||||||||
| MP3=FULL | freq | freq | |||||||||||||||||
| B2PLYP | freq | freq | |||||||||||||||||
| B2PLYP=FULLultrafine | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | 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 | freq | freq | freq | ||
| density functional | B1B95 | freq | freq | |||||||
| B3LYP | freq | freq | freq | freq | freq | freq | freq | |||
| PBEPBE | freq | |||||||||
| Moller Plesset perturbation | MP2 | freq | freq | freq | freq | freq | freq | freq |
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