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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 | 8.869 |
| G3 | 8.921 | |
| G3B3 | 8.924 | |
| G4 | 8.903 | |
| CBS-Q | 8.891 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 10.810 | 9.054 | 10.581 | 8.989 | 10.581 | 10.311 | 8.612 | ||
| density functional | BLYP | 8.760 | ||||||||
| B1B95 | 8.821 | |||||||||
| B3LYP | 10.600 | 9.288 | 10.421 | 9.234 | 10.396 | 10.201 | 9.001 | |||
| B3LYPultrafine | 9.001 | |||||||||
| B3PW91 | 9.018 | |||||||||
| mPW1PW91 | 9.025 | |||||||||
| M06-2X | 8.904 | |||||||||
| PBEPBE | 8.861 | |||||||||
| PBEPBEultrafine | 8.861 | |||||||||
| PBE1PBE | 8.988 | |||||||||
| HSEh1PBE | 8.995 | |||||||||
| TPSSh | 8.990 | |||||||||
| wB97X-D | 10.617 | 9.225 | 10.427 | 9.159 | 10.439 | 10.264 | 8.920 | |||
| B97D3 | 8.841 | |||||||||
| Moller Plesset perturbation | MP2 | 10.143 | 8.905 | 9.961 | 8.853 | 9.951 | 9.745 | 8.629 | ||
| MP2=FULL | 8.615 | |||||||||
| B2PLYP | 8.821 | |||||||||
| B2PLYP=FULL | 8.817 | |||||||||
| B2PLYP=FULLultrafine | 8.817 | |||||||||
| Configuration interaction | CID | 8.713 | ||||||||
| CISD | 8.711 | |||||||||
| Quadratic configuration interaction | QCISD | 8.735 | ||||||||
| QCISD(T) | 8.710 | |||||||||
| QCISD(T)=FULL | 8.702 | |||||||||
| Coupled Cluster | CCD | 8.729 | ||||||||
| CCSD | 8.750 | |||||||||
| CCSD=FULL | 8.747 | |||||||||
| CCSD(T) | 8.716 | |||||||||
| CCSD(T)=FULL | 8.708 |