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 | 2.1496 2 |
---|---|---|
PM6 | 1.3378 3 |
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composite | G2 | 2.4165 2 |
G3 | 2.2491 3 |
|
G3B3 | 2.2265 3 |
|
G4 | 2.2288 3 |
|
CBS-Q | 2.2491 3 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.4721 2 |
2.4180 2 |
2.5659 2 |
2.4180 2 |
2.4559 2 |
2.4062 2 |
2.0886 3 |
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density functional | B1B95 | 1.9580 1 |
1.9416 1 |
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B3LYP | 2.4553 2 |
2.4050 2 |
2.5567 2 |
2.4309 2 |
2.4448 2 |
2.3261 2 |
2.0762 3 |
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PBEPBE | 2.0815 3 |
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Moller Plesset perturbation | MP2 | 2.4800 2 |
2.4198 2 |
2.5683 2 |
2.4140 2 |
2.4650 2 |
2.4107 2 |
2.0868 3 |