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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 | |
wB97X-D/cc-pVTZ
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| 2.04 | 2.06 | 2.08 | 2.10 | 2.12 | 2.14 | 2.16 | 2.18 | 2.20 | 2.22 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 2.120 | 0.062 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | LiCl | lithium chloride | 2.045 |
| Highest value | LiCl+ | lithium chloride cation | 2.197 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| LiCl- | lithium chloride anion | 2.119 | 1 | 2 |
| LiCl | lithium chloride | 2.045 | 1 | 2 |
| LiCl+ | lithium chloride cation | 2.197 | 1 | 2 |