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 | 1.5362 5 |
---|---|---|
PM3 | 1.5934 2 |
|
PM6 | 1.4206 5 |
|
composite | G2 | 1.5101 5 |
G3 | 1.5101 5 |
|
G3B3 | 1.5379 5 |
|
G4 | 1.5252 3 |
|
CBS-Q | 1.5096 5 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.6361 5 |
1.5197 5 |
1.6274 5 |
1.5105 5 |
1.6437 5 |
1.6443 5 |
1.5038 5 |
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density functional | B3LYP | 1.5920 5 |
1.5535 5 |
1.5793 5 |
1.5457 5 |
1.5902 5 |
1.5897 5 |
1.5186 5 |
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PBEPBE | 1.5305 5 |
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Moller Plesset perturbation | MP2 | 1.6505 5 |
1.5593 5 |
1.6425 5 |
1.5518 5 |
1.6518 5 |
1.6513 5 |
1.5250 5 |