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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 | |
|---|---|---|
| composite | G4 | -2.084 |
| 3-21G | 3-21G* | 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 | -15.970 | -15.272 | -1.036 | ||||||||||
| density functional | BLYP | -14.367 | ||||||||||||
| B3LYP | -13.620 | |||||||||||||
| B3LYPultrafine | -3.130 | |||||||||||||
| M06-2X | -16.698 | |||||||||||||
| PBE1PBE | -14.470 | |||||||||||||
| TPSSh | -14.637 | -2.865 | -10.139 | -13.222 | ||||||||||
| wB97X-D | -16.865 | -14.580 | -2.978 | -12.208 | -13.918 | -2.978 | -13.430 | -3.231 | ||||||
| B97D3 | -17.372 | -14.190 | -3.034 | -11.782 | -3.351 | -13.450 | -12.974 | -3.515 | ||||||
| 3-21G | 3-21G* | 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 | -15.381 | -13.263 | -15.118 | ||||||||||
| MP2=FULL | -3.370 | |||||||||||||
| MP3 | -15.456 | |||||||||||||
| MP3=FULL | -15.396 | -3.091 | ||||||||||||
| MP4 | -3.177 | |||||||||||||
| Coupled Cluster | CCSD(T)=FULL | -21.036 | ||||||||||||
| 3-21G | 3-21G* | 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 | -15.150 | ||||||||
| density functional | B3LYP | -13.501 | ||||||||
| PBEPBE | -13.303 | |||||||||
| Moller Plesset perturbation | MP2 | -14.779 |