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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 | 2.0657 5 |
|---|---|---|
| PM3 | 1.8097 4 |
|
| PM6 | 1.7853 8 |
|
| composite | G2 | 1.8006 5 |
| G3 | 1.8006 5 |
|
| G3B3 | 1.7954 8 |
|
| G3MP2 | 1.7691 1 |
|
| G4 | 1.7921 8 |
|
| CBS-Q | 1.7892 7 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.8494 8 |
1.8051 8 |
1.8259 8 |
1.7982 8 |
1.8008 10 |
1.8300 8 |
1.7859 14 |
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| density functional | B1B95 | 1.8010 2 |
1.7792 2 |
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| B3LYP | 1.8565 8 |
1.8188 10 |
1.8404 8 |
1.8208 8 |
1.8208 8 |
1.8371 8 |
1.7981 12 |
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| PBEPBE | 1.8044 14 |
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| wB97X-D | 1.9151 4 |
1.8637 4 |
1.9043 4 |
1.8613 4 |
1.8821 4 |
1.9032 4 |
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| Moller Plesset perturbation | MP2 | 1.8666 8 |
1.8172 10 |
1.8444 8 |
1.8168 10 |
1.8309 8 |
1.8471 8 |
1.8078 12 |