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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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| composite | G2 | -2.101 |
|---|---|---|
| G3 | -0.262 | |
| G3B3 | -0.496 | |
| CBS-Q | -0.326 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -3.109 | -3.239 | -3.157 | ||||||
| density functional | BLYP | -2.295 | ||||||||
| B1B95 | -2.559 | |||||||||
| B3LYP | -2.207 | -2.371 | -2.282 | |||||||
| B3LYPultrafine | -2.282 | |||||||||
| B3PW91 | -2.332 | |||||||||
| mPW1PW91 | -2.386 | |||||||||
| M06-2X | -2.440 | |||||||||
| PBEPBE | -2.262 | |||||||||
| PBEPBEultrafine | -2.261 | |||||||||
| PBE1PBE | -2.404 | |||||||||
| HSEh1PBE | -2.386 | |||||||||
| TPSSh | -2.442 | |||||||||
| wB97X-D | -2.524 | -2.681 | -2.601 | |||||||
| B97D3 | -2.545 | |||||||||
| Moller Plesset perturbation | MP2 | -2.765 | -2.820 | -2.642 | ||||||
| MP2=FULL | -2.645 | |||||||||
| MP3 | -2.718 | |||||||||
| MP3=FULL | -2.722 | |||||||||
| MP4=FULL | -2.641 | |||||||||
| B2PLYP | -2.487 | |||||||||
| B2PLYP=FULL | -2.489 | |||||||||
| Configuration interaction | CID | -2.786 | ||||||||
| CISD | -2.774 | |||||||||
| Quadratic configuration interaction | QCISD | -2.693 | ||||||||
| QCISD(T) | -2.641 | |||||||||
| QCISD(T)=FULL | -2.645 | |||||||||
| QCISD(TQ) | -2.644 | |||||||||
| QCISD(TQ)=FULL | -2.648 | |||||||||
| Coupled Cluster | CCD | -2.720 | ||||||||
| CCSD | -2.696 | |||||||||
| CCSD=FULL | -2.700 | |||||||||
| CCSD(T) | -2.642 | |||||||||
| CCSD(T)=FULL | -2.646 |