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 | 2.3409 5 |
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PM3 | 2.7266 5 |
|
PM6 | 1.5748 7 |
|
composite | G2 | 2.8974 6 |
G3 | 2.8974 6 |
|
G3B3 | 2.8516 6 |
|
G4 | 2.9394 8 |
|
CBS-Q | 2.8974 6 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3.1174 6 |
3.1133 6 |
2.9596 6 |
2.9447 6 |
2.9725 6 |
2.9644 6 |
2.9502 9 |
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density functional | B1B95 | 2.9525 1 |
2.9539 1 |
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B3LYP | 3.0948 6 |
3.0913 6 |
2.9134 6 |
2.8999 6 |
2.8677 6 |
2.8734 6 |
2.9151 9 |
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PBEPBE | 2.9249 9 |
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Moller Plesset perturbation | MP2 | 3.1198 6 |
3.0821 6 |
2.9492 6 |
2.9086 6 |
2.9642 6 |
2.9500 6 |
2.9440 9 |