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 | 3.3010 1 |
---|---|---|
composite | G2 | 3.1035 1 |
G3 | 3.1035 1 |
|
G3B3 | 3.0445 1 |
|
G4 | 3.3686 1 |
|
CBS-Q | 3.1035 1 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.9269 1 |
3.6778 1 |
3.5251 1 |
3.4242 1 |
3.3833 1 |
3.4976 1 |
3.1732 1 |
||
density functional | B3LYP | 3.2579 1 |
3.2304 1 |
3.1788 1 |
3.1525 1 |
3.0846 1 |
3.1339 1 |
3.1077 1 |
||
PBEPBE | 3.0946 1 |
|||||||||
Moller Plesset perturbation | MP2 | 3.5627 1 |
3.2720 1 |
3.4997 1 |
3.1466 1 |