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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/LANL2DZ
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| 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | ||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.831 | 0.218 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | LiF | lithium fluoride | 1.615 |
| Highest value | LiF+ | lithium fluoride cation | 2.301 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| LiF | lithium fluoride | 1.615 | 1 | 2 |
| LiF+ | lithium fluoride cation | 2.301 | 1 | 2 |
| Li2F2 | Lithium fluoride dimer | 1.768 | 1 | 3 |
| 1.768 | 1 | 4 | ||
| 1.768 | 2 | 3 | ||
| 1.768 | 2 | 4 |