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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 | |
|---|---|---|
| PM3 | ||
| PM6 | ||
| composite | G2 | 10.977 |
| G3 | 10.954 | |
| G3B3 | 10.957 | |
| G3MP2 | 10.930 | |
| G4 | 11.006 | |
| CBS-Q | 10.993 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 8.398 | 8.468 | 8.950 | 9.007 | 8.655 | 8.660 | 8.916 | ||
| density functional | BLYP | 11.179 | ||||||||
| B1B95 | 10.862 | |||||||||
| B3LYP | 10.274 | 10.381 | 10.730 | 10.839 | 10.735 | 10.731 | 11.139 | |||
| B3LYPultrafine | 11.139 | |||||||||
| B3PW91 | 10.971 | |||||||||
| mPW1PW91 | 10.878 | |||||||||
| M06-2X | 10.974 | |||||||||
| PBEPBE | 11.174 | |||||||||
| PBEPBEultrafine | 11.174 | |||||||||
| PBE1PBE | 10.872 | |||||||||
| HSEh1PBE | 10.879 | |||||||||
| TPSSh | 10.871 | |||||||||
| wB97X-D | 10.138 | 10.266 | 10.625 | 10.749 | 10.429 | 10.424 | 10.819 | |||
| B97D3 | 11.030 | |||||||||
| Moller Plesset perturbation | MP2 | 9.979 | 10.358 | 10.541 | 10.880 | 10.253 | 10.265 | 10.995 | ||
| MP2=FULL | 11.034 | |||||||||
| MP3 | 10.541 | |||||||||
| MP3=FULL | 10.582 | |||||||||
| MP4 | 10.796 | |||||||||
| MP4=FULL | 10.838 | |||||||||
| B2PLYP | 10.982 | |||||||||
| B2PLYP=FULL | 10.994 | |||||||||
| B2PLYP=FULLultrafine | 10.994 | |||||||||
| Configuration interaction | CID | 10.437 | ||||||||
| CISD | 10.460 | |||||||||
| Quadratic configuration interaction | QCISD | 10.628 | ||||||||
| QCISD(T) | 10.709 | |||||||||
| QCISD(T)=FULL | 10.751 | |||||||||
| Coupled Cluster | CCD | 10.581 | ||||||||
| CCSD | 10.607 | |||||||||
| CCSD=FULL | 10.647 | |||||||||
| CCSD(T) | 10.701 | |||||||||
| CCSD(T)=FULL | 10.743 |