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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 | 9.890 |
|---|---|---|
| G3 | 9.839 | |
| G3B3 | 9.835 | |
| G4 | 9.837 | |
| CBS-Q | 9.833 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 8.070 | 8.389 | 8.106 | 8.417 | 8.103 | 8.105 | 8.438 | ||
| density functional | BLYP | 9.632 | ||||||||
| B1B95 | 9.676 | |||||||||
| B3LYP | 9.407 | 9.658 | 9.483 | 9.714 | 9.486 | 9.483 | 9.796 | |||
| B3LYPultrafine | 9.796 | |||||||||
| B3PW91 | 9.753 | |||||||||
| mPW1PW91 | 9.713 | |||||||||
| M06-2X | 9.889 | |||||||||
| PBEPBE | 9.694 | |||||||||
| PBEPBEultrafine | 9.694 | |||||||||
| PBE1PBE | 9.686 | |||||||||
| HSEh1PBE | 9.680 | |||||||||
| TPSSh | 9.645 | |||||||||
| wB97X-D | 9.360 | 9.628 | 9.433 | 9.678 | 9.451 | 9.449 | 9.750 | |||
| B97D3 | 9.695 | |||||||||
| Moller Plesset perturbation | MP2 | 9.392 | 9.765 | 9.510 | 9.839 | 9.455 | 9.463 | 10.144 | ||
| MP2=FULL | 10.140 | |||||||||
| MP3 | 9.938 | |||||||||
| MP3=FULL | 9.934 | |||||||||
| MP4=FULL | 10.045 | |||||||||
| B2PLYP | 9.789 | |||||||||
| B2PLYP=FULL | 9.789 | |||||||||
| B2PLYP=FULLultrafine | 9.789 | |||||||||
| Configuration interaction | CID | 9.666 | ||||||||
| CISD | 9.601 | |||||||||
| Quadratic configuration interaction | QCISD | 9.740 | ||||||||
| QCISD(T) | 9.830 | |||||||||
| QCISD(T)=FULL | 9.828 | |||||||||
| Coupled Cluster | CCD | 9.916 | ||||||||
| CCSD | 9.752 | |||||||||
| CCSD=FULL | 9.751 | |||||||||
| CCSD(T) | 9.839 | |||||||||
| CCSD(T)=FULL | 9.837 |