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 | PM6 | 4.0667 2 |
---|---|---|
composite | G2 | 2.3426 2 |
G3 | 2.3426 2 |
|
G3B3 | 2.3790 2 |
|
G4 | 2.2065 2 |
|
CBS-Q | 2.3521 2 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.5311 2 |
2.5100 2 |
2.4180 2 |
2.4174 2 |
2.3512 2 |
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density functional | B3LYP | 2.4143 2 |
2.3824 2 |
2.3137 2 |
2.3130 2 |
2.3900 2 |
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PBEPBE | 2.3987 2 |
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Moller Plesset perturbation | MP2 | 2.5133 2 |
2.4853 2 |
2.4103 2 |
2.4094 2 |
2.3603 2 |