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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/6-311G**
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| 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | ||||||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.406 | 0.053 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | BeO | beryllium oxide | 1.315 |
| Highest value | BeCO3 | Beryllium Carbonate | 1.473 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| BeO- | Beryllium monoxide anion | 1.345 | 1 | 2 |
| BeO | beryllium oxide | 1.315 | 1 | 2 |
| BeO+ | Beryllium monoxide cation | 1.388 | 1 | 2 |
| BeOH | beryllium monohydroxide | 1.402 | 1 | 2 |
| Be(OH)2 | Beryllium hydroxide | 1.428 | 1 | 2 |
| 1.428 | 1 | 3 | ||
| BeCO3 | Beryllium Carbonate | 1.473 | 3 | 4 |
| 1.473 | 3 | 5 |