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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 | 16.011 |
| G3 | 15.970 | |
| G3B3 | 15.988 | |
| G4 | 15.961 | |
| CBS-Q | 16.048 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 14.175 | 14.083 | 14.190 | 14.118 | 14.133 | 14.131 | 14.158 | ||
| density functional | BLYP | 15.931 | ||||||||
| B1B95 | 15.853 | |||||||||
| B3LYP | 15.689 | 15.658 | 15.721 | 15.722 | 15.747 | 15.738 | 16.007 | |||
| B3LYPultrafine | 16.007 | |||||||||
| B3PW91 | 15.935 | |||||||||
| mPW1PW91 | 15.843 | |||||||||
| M06-2X | 15.921 | |||||||||
| PBEPBE | 15.961 | |||||||||
| PBEPBEultrafine | 15.961 | |||||||||
| PBE1PBE | 15.807 | |||||||||
| HSEh1PBE | 15.808 | |||||||||
| TPSSh | 15.740 | |||||||||
| wB97X-D | 15.582 | 15.569 | 15.625 | 15.636 | 15.689 | 15.682 | 15.895 | |||
| B97D3 | 15.988 | |||||||||
| Moller Plesset perturbation | MP2 | 15.414 | 15.624 | 15.507 | 15.704 | 15.414 | 15.418 | 16.042 | ||
| MP2=FULL | 16.050 | |||||||||
| B2PLYP | 15.901 | |||||||||
| B2PLYP=FULL | 15.903 | |||||||||
| B2PLYP=FULLultrafine | 15.903 | |||||||||
| Configuration interaction | CID | 15.613 | ||||||||
| CISD | 15.620 | |||||||||
| Quadratic configuration interaction | QCISD | 15.749 | ||||||||
| QCISD(T) | 15.812 | |||||||||
| QCISD(T)=FULL | 15.818 | |||||||||
| Coupled Cluster | CCD | 15.734 | ||||||||
| CCSD | 15.741 | |||||||||
| CCSD=FULL | 15.748 | |||||||||
| CCSD(T) | 15.808 | |||||||||
| CCSD(T)=FULL | 15.815 |