Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/cc-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | 3.00 | 3.10 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.391 | 0.372 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrCl+ | bromine chloride cation | 2.083 |
Highest value | BrCl- | bromine chloride anion | 2.914 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrCl- | bromine chloride anion | 2.914 | 1 | 2 |
BrCl | Bromine monochloride | 2.175 | 1 | 2 |
BrCl+ | bromine chloride cation | 2.083 | 1 | 2 |