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 | PM3 | 1.5861 1 |
---|---|---|
PM6 | 1.3703 1 |
|
composite | G2 | 1.5313 1 |
G3 | 1.5301 1 |
|
G3B3 | 1.6056 1 |
|
CBS-Q | 1.5326 1 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.5994 1 |
1.5990 1 |
1.6109 1 |
1.6030 1 |
1.5452 1 |
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density functional | B3LYP | 1.6508 1 |
1.6490 1 |
1.6604 1 |
1.6500 1 |
1.6085 1 |
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PBEPBE | 1.6290 1 |
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Moller Plesset perturbation | MP2 | 1.7889 1 |
1.7914 1 |
1.8044 1 |
1.7838 1 |
1.6629 1 |