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 | 2.6548 2 |
---|---|---|
PM6 | 2.4821 3 |
|
composite | G2 | 2.5649 3 |
G3 | 2.5008 2 |
|
G3B3 | 2.4450 3 |
|
G4 | 2.4402 3 |
|
CBS-Q | 2.5461 2 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.6136 3 |
2.6195 3 |
2.6376 3 |
2.5483 3 |
2.4881 3 |
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density functional | B3LYP | 2.6229 3 |
2.6234 3 |
2.6378 3 |
2.4995 3 |
2.4438 3 |
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PBEPBE | 2.4346 3 |
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Moller Plesset perturbation | MP2 | 2.6326 3 |
2.6396 3 |
2.6506 3 |
2.5491 3 |
2.4928 3 |