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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 | PM3 | |
|---|---|---|
| PM6 | ||
| composite | G2 | 2.031 |
| G3 | 1.972 | |
| G3B3 | 1.985 | |
| G4 | 1.982 | |
| CBS-Q | 2.089 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.746 | 0.746 | 0.383 | 0.886 | 0.708 | 0.793 | |||
| ROHF | 0.730 | 0.815 | ||||||||
| density functional | LSDA | 2.519 | ||||||||
| BLYP | 1.694 | 1.819 | ||||||||
| B1B95 | 1.675 | 1.780 | ||||||||
| B3LYP | 1.890 | 1.890 | 1.483 | 2.115 | 1.849 | 1.960 | ||||
| B3LYPultrafine | 1.849 | 1.960 | ||||||||
| B3PW91 | 1.824 | 1.926 | ||||||||
| mPW1PW91 | 1.776 | 1.877 | ||||||||
| M06-2X | 1.669 | 1.795 | ||||||||
| PBEPBE | 1.757 | 1.874 | ||||||||
| PBEPBEultrafine | 1.757 | 1.874 | ||||||||
| PBE1PBE | 1.748 | 1.852 | ||||||||
| HSEh1PBE | 1.781 | 1.884 | ||||||||
| TPSSh | 1.780 | 1.876 | ||||||||
| wB97X-D | 1.902 | 1.902 | 1.549 | 2.081 | 1.851 | 1.947 | ||||
| B97D3 | 1.661 | 1.685 | ||||||||
| Moller Plesset perturbation | MP2 | 1.015 | 1.015 | 0.542 | 1.183 | 1.540 | 1.636 | |||
| MP2=FULL | 1.540 | 1.631 | ||||||||
| ROMP2 | 1.533 | 1.629 | ||||||||
| MP3 | 1.535 | 1.625 | ||||||||
| MP3=FULL | 1.530 | 1.617 | ||||||||
| MP4 | 1.564 | 1.657 | ||||||||
| MP4=FULL | 1.563 | 1.654 | ||||||||
| B2PLYP | 1.688 | 1.793 | ||||||||
| B2PLYP=FULL | 1.688 | 1.791 | ||||||||
| B2PLYP=FULLultrafine | 1.688 | 1.791 | ||||||||
| Configuration interaction | CID | 1.418 | 1.487 | |||||||
| CISD | 1.417 | 1.486 | ||||||||
| Quadratic configuration interaction | QCISD | 1.519 | 1.607 | |||||||
| QCISD(T) | 1.558 | 1.649 | ||||||||
| QCISD(T)=FULL | 1.555 | 1.644 | ||||||||
| Coupled Cluster | CCD | 1.519 | 1.606 | |||||||
| CCSD | 1.520 | 1.608 | ||||||||
| CCSD=FULL | 1.515 | 1.600 | ||||||||
| CCSD(T) | 1.558 | 1.650 | ||||||||
| CCSD(T)=FULL | 1.556 | 1.644 |