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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 | 6.481 |
|---|---|---|
| CBS-Q | 6.421 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 5.337 | 5.334 | 5.230 | 5.375 | 5.285 | ||||
| density functional | B3LYP | 6.532 | 6.527 | 6.031 | 6.563 | 6.501 | ||||
| PBEPBE | 6.116 | |||||||||
| Moller Plesset perturbation | MP2 | 5.984 | 5.983 | 5.770 | 6.112 | 6.114 |