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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 | |
CCSD(T)=FULL/cc-pVDZ
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| 1.73 | 1.74 | 1.74 | 1.75 | 1.75 | 1.76 | 1.76 | 1.77 | 1.77 | 1.78 | 1.78 | 1.79 | 1.79 | ||||||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.756 | 0.021 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | GaF+ | Gallium monofluoride cation | 1.737 |
| Highest value | GaF | Gallium monofluoride | 1.796 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| GaF | Gallium monofluoride | 1.796 | 1 | 2 |
| GaF+ | Gallium monofluoride cation | 1.737 | 1 | 2 |
| GaF3 | Gallium trifluoride | 1.749 | 1 | 2 |
| 1.749 | 1 | 3 | ||
| 1.749 | 1 | 4 |