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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 |
|---|---|---|
| PM3 | freq | |
| PM6 | freq | |
| composite | G2 | freq2 |
| G3 | freq2 | |
| G3B3 | freq1 | |
| G4 | freq2 | |
| CBS-Q | freq1 |
| 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-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | freq | freq1 | freq1 | freq1 | freq2 | freq1 | freq2 | freq2 | freq | freq1 | freq | freq | freq2 | freq2 | ||
| density functional | LSDA | freq4 | freq4 | freq4 | freq6 | freq4 | freq4 | freq4 | freq4 | freq6 | |||||||
| BLYP | freq | freq1 | freq1 | freq1 | freq1 | freq | freq4 | freq4 | freq | freq1 | freq1 | freq | freq4 | ||||
| B1B95 | freq | freq1 | freq1 | freq1 | freq4 | freq4 | freq4 | freq4 | freq1 | freq4 | freq4 | freq | freq4 | ||||
| B3LYP | freq | freq1 | freq1 | freq1 | freq2 | freq | freq4 | freq4 | freq | freq2 | freq1 | freq | freq4 | ||||
| B3LYPultrafine | freq1 | freq1 | freq | freq2 | freq2 | freq | freq | freq2 | |||||||||
| B3PW91 | freq | freq1 | freq1 | freq1 | freq2 | freq | freq4 | freq4 | freq | freq4 | freq1 | freq | freq4 | ||||
| mPW1PW91 | freq | freq1 | freq1 | freq1 | freq4 | freq1 | freq4 | freq4 | freq | freq4 | freq1 | freq | freq4 | ||||
| M06-2X | freq1 | freq | freq | freq3 | freq1 | freq | freq4 | freq4 | freq | freq1 | freq4R | freq | freq | freq4 | |||
| PBEPBE | freq | freq1 | freq1 | freq1 | freq2 | freq | freq4 | freq4 | freq | freq4 | freq2 | freq | freq4 | ||||
| PBEPBEultrafine | freq1 | freq1 | freq | freq2 | freq1 | freq | freq | freq4 | |||||||||
| PBE1PBE | freq | freq1 | freq1 | freq1 | freq4 | freq4 | freq4 | freq4 | freq | freq4 | freq2 | freq | freq4 | ||||
| HSEh1PBE | freq | freq1 | freq1 | freq1 | freq4 | freq2 | freq4 | freq4 | freq | freq4 | freq1 | freq | freq4 | ||||
| TPSSh | freq1 | freq1 | freq1 | freq2 | freq | freq4 | freq4 | freq1 | freq | freq4 | |||||||
| wB97X-D | freq1 | freq1 | freq2 | freq | freq | freq2 | freq2 | freq4 | |||||||||
| B97D3 | freq1 | freq1 | freq4 | freq | freq4 | freq2 | freq4 | freq4 | freq4R | ||||||||
| 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-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | freq | freq1 | freq1 | freq1 | freq4 | freq1 | freq4 | freq4 | freq | freq4 | freq | freq | freq4 | |||
| MP2=FULL | freq | freq1 | freq1 | freq1 | freq4 | freq1 | freq4 | freq4 | freq | freq3 | freq | freq | freq4 | ||||
| B2PLYP | freq | freq1 | freq1 | freq1 | freq2 | freq | freq4 | freq4 | freq | freq2 | freq1 | freq | freq4 | ||||
| B2PLYP=FULL | freq | freq1 | freq1 | freq1 | freq2 | freq | freq4 | freq4 | freq | freq2 | freq1 | freq | freq4 | ||||
| B2PLYP=FULLultrafine | freq1R | freqR | freq4R | ||||||||||||||
| 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-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | freq1 | freq1 | freq1 | freq3 | freq1 | freq4 | freq4 | freq | freq | |||||||
| Coupled Cluster | CCD | freq1 | freq1 | freq1 | freq4 | freq1 | freq4 | freq4 | freq | freq | dnf | ||||||
| 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-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 | freq3 | freq2 | freq6 | freq4 | freq3 | freq3 | freq2 | ||
| density functional | B3LYP | freq1 | freq1 | freq6 | freq4 | freq1 | freq1 | freq4 | ||
| PBEPBE | freq4 | |||||||||
| Moller Plesset perturbation | MP2 | freq1 | freq4 | freq6 | freq6 | freq6 | freq6 |
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