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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 | 11.807 |
|---|---|---|
| G3 | 11.801 | |
| G3B3 | 11.688 | |
| G4 | -1174166.452 | |
| CBS-Q | 11.686 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 12.442 | 11.905 | 12.417 | 11.894 | 12.619 | 12.456 | 11.710 | ||
| density functional | BLYP | 10.589 | ||||||||
| B1B95 | 11.178 | |||||||||
| B3LYP | 11.589 | 11.235 | 11.543 | 11.210 | 11.686 | 11.565 | 11.160 | |||
| B3LYPultrafine | 11.160 | |||||||||
| B3PW91 | 11.207 | |||||||||
| mPW1PW91 | 11.270 | |||||||||
| PBEPBE | 10.756 | |||||||||
| PBEPBEultrafine | 10.756 | |||||||||
| PBE1PBE | 11.246 | |||||||||
| HSEh1PBE | 11.221 | |||||||||
| TPSSh | 11.022 | |||||||||
| wB97X-D | 11.964 | 11.577 | 11.923 | 12.151 | ||||||
| B97D3 | 10.733 | |||||||||
| Moller Plesset perturbation | MP2 | 11.727 | 11.680 | 11.688 | 11.643 | 11.860 | 11.672 | 11.748 | ||
| MP2=FULL | 11.752 | |||||||||
| MP3 | 11.792 | |||||||||
| MP4=FULL | 11.647 | |||||||||
| B2PLYP | 11.412 | |||||||||
| B2PLYP=FULL | 11.411 | |||||||||
| B2PLYP=FULLultrafine | 11.411 | |||||||||
| Configuration interaction | CID | 11.879 | ||||||||
| CISD | 11.856 | |||||||||
| Coupled Cluster | CCD | 11.903 |