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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 | |
B2PLYP/STO-3G
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| 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | ||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.462 | 0.116 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | Ga2H6 | digallane | 1.334 |
| Highest value | Ga2H6 | digallane | 1.587 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| GaH | Gallium monohydride | 1.414 | 1 | 2 |
| GaH+ | Gallium monohydride cation | 1.530 | 1 | 2 |
| Ga2H6 | digallane | 1.587 | 1 | 3 |
| 1.587 | 2 | 3 | ||
| 1.587 | 2 | 4 | ||
| 1.587 | 1 | 4 | ||
| 1.334 | 1 | 5 | ||
| 1.334 | 1 | 6 | ||
| 1.334 | 2 | 7 | ||
| 1.334 | 2 | 8 |