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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 | G1 | 9.538 |
| G2MP2 | 9.425 | |
| G2 | 9.522 | |
| G3 | 9.710 | |
| G3B3 | 11.536 | |
| G3MP2 | 11.519 | |
| G4 | 11.526 | |
| CBS-Q | 9.621 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 8.402 | 8.402 | 8.504 | 8.466 | 8.549 | 8.587 | |||
| ROHF | 8.444 | 8.479 | ||||||||
| density functional | LSDA | 10.298 | ||||||||
| BLYP | 9.633 | 9.692 | ||||||||
| B1B95 | 9.566 | 9.624 | ||||||||
| B3LYP | 9.741 | 9.741 | 9.807 | 9.798 | 9.789 | 9.842 | ||||
| B3LYPultrafine | 9.789 | 9.842 | ||||||||
| B3PW91 | 9.685 | 9.747 | ||||||||
| mPW1PW91 | 9.638 | 9.701 | ||||||||
| M06-2X | 9.511 | 9.610 | ||||||||
| PBEPBE | 9.601 | 9.671 | ||||||||
| PBEPBEultrafine | 9.601 | 9.671 | ||||||||
| PBE1PBE | 9.602 | 9.665 | ||||||||
| HSEh1PBE | 9.652 | 9.711 | ||||||||
| TPSSh | 9.615 | 9.677 | ||||||||
| wB97X-D | 9.705 | 9.705 | 9.805 | 9.752 | 9.777 | 9.834 | ||||
| B97D3 | 9.445 | 9.606 | ||||||||
| Moller Plesset perturbation | MP2 | 8.546 | 8.546 | 8.633 | 8.609 | 9.276 | 9.304 | |||
| MP2=FULL | 9.274 | 9.293 | ||||||||
| ROMP2 | 9.308 | 9.339 | ||||||||
| MP3 | 9.337 | 9.361 | ||||||||
| MP3=FULL | 9.329 | 9.346 | ||||||||
| MP4 | 9.389 | 9.416 | ||||||||
| MP4=FULL | 9.385 | 9.407 | ||||||||
| B2PLYP | 9.577 | 9.620 | ||||||||
| B2PLYP=FULL | 9.577 | 9.617 | ||||||||
| B2PLYP=FULLultrafine | 9.577 | 9.617 | ||||||||
| Configuration interaction | CID | 9.268 | 9.278 | |||||||
| CISD | 9.284 | 9.294 | ||||||||
| Quadratic configuration interaction | QCISD | 9.371 | 9.399 | |||||||
| QCISD(T) | 9.401 | 9.429 | ||||||||
| QCISD(T)=FULL | 9.396 | 9.417 | ||||||||
| Coupled Cluster | CCD | 9.351 | 9.377 | |||||||
| CCSD | 9.369 | 9.397 | ||||||||
| CCSD=FULL | 9.362 | 9.383 | ||||||||
| CCSD(T) | 9.400 | 9.427 | ||||||||
| CCSD(T)=FULL | 9.395 | 9.416 |