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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 |
|---|
| 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 | freq2 | freq | freq | freq | freq | freq | freq | freq | freq1 | freq1 | |||||
| density functional | LSDA | freq2 | freq | freq | freq | freq | freq | freq | freq | |||||||
| BLYP | freq | freq | freq | freq | freq | freq | freq | |||||||||
| B1B95 | freq | freq | freq | freq | freq | freq | freq | |||||||||
| B3LYP | freq | freq | freq | freq | freq | freq | freq | freq | freq | |||||||
| B3LYPultrafine | freq | freq | ||||||||||||||
| B3PW91 | freq2 | freq2 | freq | freq | freq | freq | freq | freq | freq | |||||||
| mPW1PW91 | freq2 | freq2 | freq | freq | freq | freq | freq | freq | freq | |||||||
| M06-2X | freq3 | freq1 | freq1R | |||||||||||||
| PBEPBE | freq2 | freq2 | freq | freq | freq | freq1 | freq | freq | freq | |||||||
| PBE1PBE | freq | |||||||||||||||
| HSEh1PBE | freq2 | freq | freq | freq | ||||||||||||
| TPSSh | freq | freq1 | freq | freq1 | ||||||||||||
| wB97X-D | freq2 | freq | freq | freq | freq | freq | freq | freq | ||||||||
| B97D3 | freq2 | freq | freq1 | freq1 | freq1 | freq1 | freq1 | freq1 | dnf | |||||||
| 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 | freq2 | freq2 | freq | freq | freq | freq | freq1 | freq1 | freq | freq | |||||
| MP2=FULL | freq2 | freq2 | freq | freq | freq | freq | freq1 | freq1 | freq | |||||||
| MP3 | freq | |||||||||||||||
| MP3=FULL | freq | freq | ||||||||||||||
| MP4 | freq3 | freq1 | freq1 | |||||||||||||
| B2PLYP | freq | freq | ||||||||||||||
| B2PLYP=FULLultrafine | freqR | freqR | freqR | freq1 | ||||||||||||
| Configuration interaction | CID | freq2 | freq | freq | ||||||||||||
| CISD | freq2 | freq2 | freq | freq | freq1 | |||||||||||
| 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 | freq2 | freq2 | freq | freq | freq | freq | freq1 | freq1 | freq | ||||||
| QCISD(T) | freq | |||||||||||||||
| Coupled Cluster | CCD | freq2 | freq | freq | freq | freq | freq | |||||||||
| CCSD | freq | |||||||||||||||
| CCSD(T) | 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 | freq | ||||
| density functional | B3LYP | freq | freq | freq | freq | |||||
| PBEPBE | freq | |||||||||
| Moller Plesset perturbation | MP2 | freq1 | freq1 | freq | freq | freq1 |
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