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 | 1.9998 1 |
---|---|---|
PM6 | 1.8574 1 |
|
composite | G2 | 2.1111 1 |
G3 | 2.1272 1 |
|
G3B3 | 2.0462 1 |
|
G4 | 2.0328 1 |
|
CBS-Q | 2.1124 1 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.1244 1 |
2.1241 1 |
2.1362 1 |
2.1142 1 |
1.9670 1 |
||||
density functional | B3LYP | 2.1696 1 |
2.1695 1 |
2.1834 1 |
2.1559 1 |
2.0254 1 |
||||
PBEPBE | 2.0408 1 |
|||||||||
wB97X-D | 2.1415 1 |
2.1410 1 |
2.1528 1 |
2.1253 1 |
||||||
Moller Plesset perturbation | MP2 | 2.1969 1 |
2.1943 1 |
2.2057 1 |
2.1841 1 |
2.0160 1 |