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 | 2.3842 4 |
---|---|---|
PM3 | 2.1886 4 |
|
PM6 | 2.1300 4 |
|
composite | G2 | 2.2320 4 |
G3 | 2.2320 4 |
|
G3B3 | 2.1816 6 |
|
G4 | 2.1672 6 |
|
CBS-Q | 2.2320 4 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.2354 6 |
2.2004 6 |
2.1941 6 |
2.1644 6 |
2.2429 6 |
2.2301 6 |
2.1704 6 |
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density functional | B3LYP | 2.2404 6 |
2.2098 6 |
2.2019 6 |
2.1785 6 |
2.2277 6 |
2.2144 6 |
2.1640 6 |
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PBEPBE | 2.1681 6 |
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Moller Plesset perturbation | MP2 | 2.2573 6 |
2.2076 6 |
2.2123 6 |
2.1666 6 |
2.2544 6 |
2.2501 6 |
2.1766 6 |