Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/aug-cc-pVDZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | 3.00 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.454 | 0.285 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Br2+ | bromine diatomic cation | 2.215 |
Highest value | Br2- | bromine diatomic anion | 2.855 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Br2- | bromine diatomic anion | 2.855 | 1 | 2 |
Br2 | Bromine diatomic | 2.293 | 1 | 2 |
Br2+ | bromine diatomic cation | 2.215 | 1 | 2 |