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 | 2.7933 2 |
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PM6 | 2.9841 3 |
|
composite | G2 | 3.1938 2 |
G3 | 3.1619 2 |
|
G3B3 | 2.8999 3 |
|
G4 | 2.8971 3 |
|
CBS-Q | 3.1969 2 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.2333 2 |
2.9997 3 |
3.1752 2 |
3.1619 2 |
3.7882 1 |
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density functional | B3LYP | 3.0432 3 |
3.0437 3 |
2.9629 3 |
2.9670 3 |
3.7387 1 |
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PBEPBE | 3.7299 1 |
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wB97X-D | 3.0102 3 |
3.0365 3 |
3.1486 2 |
2.9560 3 |
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Moller Plesset perturbation | MP2 | 3.2953 2 |
3.1025 3 |
3.0869 3 |
3.0764 3 |
3.7968 1 |