Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/Def2TZVPP
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | 2.30 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.138 | 0.141 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Be2 | Beryllium diatomic | 1.939 |
Highest value | Be2- | Beryllium diatomic anion | 2.245 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Be2- | Beryllium diatomic anion | 2.245 | 1 | 2 |
Be2 | Beryllium diatomic | 1.939 | 1 | 2 |
Be2+ | Beryllium diatomic cation | 2.231 | 1 | 2 |