Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/aug-cc-pVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
2.20 | 2.25 | 2.30 | 2.35 | 2.40 | 2.45 | 2.50 | 2.55 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.332 | 0.110 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Be2+ | Beryllium diatomic cation | 2.221 |
Highest value | Be2 | Beryllium diatomic | 2.482 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Be2- | Beryllium diatomic anion | 2.294 | 1 | 2 |
Be2 | Beryllium diatomic | 2.482 | 1 | 2 |
Be2+ | Beryllium diatomic cation | 2.221 | 1 | 2 |