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 | 1.6185 2 |
---|---|---|
PM3 | 1.5772 2 |
|
PM6 | 1.6708 2 |
|
composite | G2 | 1.6460 2 |
G3 | 1.6460 2 |
|
G3B3 | 1.6513 2 |
|
G4 | 1.6492 2 |
|
CBS-Q | 1.6465 2 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.6626 2 |
1.6560 2 |
1.6562 2 |
1.6466 2 |
1.6727 2 |
1.6732 2 |
1.6642 1 |
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density functional | B3LYP | 1.6882 2 |
1.6755 2 |
1.6812 2 |
1.6660 2 |
1.6838 2 |
1.6813 2 |
1.6692 1 |
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PBEPBE | 1.6770 1 |
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Moller Plesset perturbation | MP2 | 1.6882 2 |
1.6666 2 |
1.6724 2 |
1.6515 2 |
1.6894 2 |
1.6889 2 |
1.6761 1 |