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 | AM1 | 1.6572 3 |
---|---|---|
PM3 | 1.7338 3 |
|
PM6 | 2.0971 11 |
|
composite | G2 | 1.8895 3 |
G3 | 1.8895 3 |
|
G3B3 | 2.1349 10 |
|
G4 | 2.1141 10 |
|
CBS-Q | 1.8894 3 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.2403 10 |
2.1252 10 |
2.2426 10 |
2.1210 10 |
2.2656 10 |
2.2657 10 |
2.0875 11 |
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density functional | B1B95 | 2.3343 8 |
2.2033 8 |
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B3LYP | 2.2966 10 |
2.1682 10 |
2.2943 10 |
2.1655 10 |
2.3215 10 |
2.3056 10 |
2.1067 11 |
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PBEPBE | 2.1119 11 |
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Moller Plesset perturbation | MP2 | 2.3557 10 |
2.1730 10 |
2.3506 10 |
2.1695 10 |
2.3798 10 |
2.3725 10 |
2.1093 11 |