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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 | 11.737 |
| G3 | 11.780 | |
| G3B3 | 11.779 | |
| G3MP2 | 11.777 | |
| G4 | 11.771 | |
| CBS-Q | 11.824 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 10.845 | 10.833 | 10.882 | 10.905 | 10.647 | 10.660 | |||
| ROHF | 10.785 | 10.803 | ||||||||
| density functional | LSDA | 12.396 | ||||||||
| BLYP | 11.521 | 11.573 | ||||||||
| B1B95 | 11.620 | 11.663 | ||||||||
| B3LYP | 11.790 | 11.786 | 11.789 | 11.864 | 11.726 | 11.768 | ||||
| B3LYPultrafine | 11.726 | 11.768 | ||||||||
| B3PW91 | 11.719 | 11.761 | ||||||||
| mPW1PW91 | 11.687 | 11.730 | ||||||||
| M06-2X | 11.607 | 11.666 | ||||||||
| PBEPBE | 11.617 | 11.671 | ||||||||
| PBEPBEultrafine | 11.617 | 11.671 | ||||||||
| PBE1PBE | 11.656 | 11.699 | ||||||||
| HSEh1PBE | 11.661 | 11.703 | ||||||||
| TPSSh | 11.667 | 11.709 | ||||||||
| wB97X-D | 11.773 | 11.764 | 11.837 | 11.828 | 11.674 | 11.717 | ||||
| B97D3 | 11.588 | 11.637 | ||||||||
| Moller Plesset perturbation | MP2 | 11.088 | 11.075 | 11.079 | 11.129 | 11.681 | 11.697 | |||
| MP2=FULL | 11.679 | 11.688 | ||||||||
| ROMP2 | 11.658 | |||||||||
| MP3 | 11.616 | 11.629 | ||||||||
| MP3=FULL | 11.608 | 11.615 | ||||||||
| MP4 | 11.642 | 11.658 | ||||||||
| MP4=FULL | 11.639 | 11.649 | ||||||||
| B2PLYP | 11.652 | 11.684 | ||||||||
| B2PLYP=FULL | 11.652 | 11.680 | ||||||||
| B2PLYP=FULLultrafine | 11.652 | 11.681 | ||||||||
| Configuration interaction | CID | 11.471 | 11.470 | |||||||
| CISD | 11.463 | 11.462 | ||||||||
| Quadratic configuration interaction | QCISD | 11.572 | 11.583 | |||||||
| QCISD(T) | 11.619 | 11.632 | ||||||||
| QCISD(T)=FULL | 11.614 | 11.621 | ||||||||
| Coupled Cluster | CCD | 11.581 | 11.593 | |||||||
| CCSD | 11.572 | 11.583 | ||||||||
| CCSD=FULL | 11.565 | 11.570 | ||||||||
| CCSD(T) | 11.619 | 11.632 | ||||||||
| CCSD(T)=FULL | 11.614 | 11.621 |