Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
semi-empirical | PM6 | 2.8084 1 |
---|---|---|
composite | G2 | 4.1633 1 |
G3 | 4.1634 1 |
|
G3B3 | 4.0213 1 |
|
CBS-Q | 4.1632 1 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 4.3781 1 |
4.3781 1 |
4.1952 1 |
4.1955 1 |
4.1591 1 |
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density functional | B3LYP | 4.3241 1 |
4.3241 1 |
3.9752 1 |
3.9679 1 |
4.0253 1 |
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PBEPBE | 4.0423 1 |
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Moller Plesset perturbation | MP2 | 4.4255 1 |
4.4255 1 |
4.2129 1 |
4.1908 1 |
4.1489 1 |