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 | 3.9498 3 |
---|---|---|
PM6 | 1.6515 3 |
|
composite | G2 | 3.1933 3 |
G3 | 4.6852 3 |
|
G3B3 | 3.7312 3 |
|
G4 | 3.2270 3 |
|
CBS-Q | 3.1933 3 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.9296 3 |
4.8368 3 |
4.8862 3 |
4.8220 3 |
4.8689 3 |
4.3517 3 |
2.9491 3 |
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density functional | B1B95 | 3.8294 1 |
3.7383 1 |
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B3LYP | 3.7472 3 |
3.6493 3 |
3.7249 3 |
3.6260 3 |
3.6452 3 |
3.4138 3 |
2.9853 3 |
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PBEPBE | 2.9204 3 |
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Moller Plesset perturbation | MP2 | 4.1748 3 |
3.7508 3 |
4.0876 3 |
3.6747 3 |
4.1139 3 |
3.7764 3 |
2.9149 3 |