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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 | 9.115 |
|---|---|---|
| G3 | 9.228 | |
| G3B3 | 9.222 | |
| G4 | 9.225 | |
| CBS-Q | 9.040 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 10.842 | 9.171 | 10.824 | 9.181 | 10.617 | 10.535 | 8.845 | ||
| density functional | B3LYP | 10.826 | 9.454 | 10.791 | 9.480 | 10.610 | 10.513 | |||
| wB97X-D | 10.817 | 9.363 | 10.788 | 9.396 | 10.601 | 10.498 | ||||
| Moller Plesset perturbation | MP2 | 10.434 | 9.116 | 10.396 | 9.142 | 10.231 | 10.127 |