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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 | |
|---|---|---|
| PM6 | ||
| composite | G2 | 2.478 |
| G3 | 2.619 | |
| G3B3 | 2.597 | |
| G3MP2 | 2.623 | |
| G4 | 2.582 | |
| CBS-Q | 2.292 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 3.134 | 3.134 | 3.004 | 3.197 | 2.237 | 2.287 | |||
| ROHF | 2.057 | |||||||||
| density functional | LSDA | 2.866 | ||||||||
| BLYP | 2.516 | 2.639 | ||||||||
| B1B95 | 2.400 | 2.481 | ||||||||
| B3LYP | 3.402 | 3.402 | 3.244 | 3.555 | 2.691 | 2.790 | ||||
| B3LYPultrafine | 2.691 | 2.790 | ||||||||
| B3PW91 | 2.609 | 2.682 | ||||||||
| mPW1PW91 | 2.571 | 2.643 | ||||||||
| M06-2X | 2.547 | 2.610 | ||||||||
| PBEPBE | 2.468 | 2.572 | ||||||||
| PBEPBEultrafine | 2.468 | 2.572 | ||||||||
| PBE1PBE | 2.523 | 2.601 | ||||||||
| HSEh1PBE | 2.548 | 2.628 | ||||||||
| TPSSh | 2.556 | 2.635 | ||||||||
| wB97X-D | 3.394 | 3.394 | 3.334 | 3.499 | 2.564 | 2.634 | ||||
| B97D3 | 2.654 | 2.753 | ||||||||
| Moller Plesset perturbation | MP2 | 2.796 | 2.796 | 2.508 | 2.862 | 2.264 | 2.354 | |||
| MP2=FULL | 2.231 | 2.303 | ||||||||
| MP3 | 2.303 | 2.389 | ||||||||
| MP3=FULL | 2.272 | 2.344 | ||||||||
| MP4 | 2.252 | 2.344 | ||||||||
| MP4=FULL | 2.221 | 2.299 | ||||||||
| B2PLYP | 2.477 | 2.574 | ||||||||
| B2PLYP=FULL | 2.467 | 2.559 | ||||||||
| B2PLYP=FULLultrafine | 2.467 | 2.559 | ||||||||
| Configuration interaction | CID | 2.267 | 2.328 | |||||||
| CISD | 2.264 | 2.326 | ||||||||
| Quadratic configuration interaction | QCISD | 2.296 | 2.378 | |||||||
| QCISD(T) | 2.255 | 2.347 | ||||||||
| QCISD(T)=FULL | 2.226 | 2.304 | ||||||||
| Coupled Cluster | CCD | 2.302 | 2.382 | |||||||
| CCSD | 2.298 | 2.380 | ||||||||
| CCSD=FULL | 2.268 | 2.337 | ||||||||
| CCSD(T) | 2.256 | 2.348 | ||||||||
| CCSD(T)=FULL | 2.226 | 2.304 |