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 | 2.4441 3 |
---|---|---|
PM6 | 2.8636 3 |
|
composite | G2 | 2.8108 2 |
G3 | 2.8108 2 |
|
G3B3 | 2.5841 3 |
|
G4 | 2.5752 3 |
|
CBS-Q | 2.8126 2 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.8237 3 |
2.6361 3 |
2.5298 3 |
2.5664 3 |
2.5593 3 |
2.5311 3 |
2.5869 3 |
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density functional | B3LYP | 2.7949 3 |
2.6446 3 |
2.5473 3 |
2.5932 3 |
2.8091 3 |
2.7115 3 |
2.5820 3 |
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PBEPBE | 2.5920 3 |
|||||||||
Moller Plesset perturbation | MP2 | 2.7073 3 |
2.6777 3 |
2.6231 3 |
2.6142 3 |
2.6560 3 |
2.6355 3 |
2.6121 3 |