Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/SDD
6 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.899 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrO+ | Bromine monoxide cation | 1.763 |
Highest value | BrO- | Bromine monoxide anion | 2.028 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrO- | Bromine monoxide anion | 2.028 | 1 | 2 |
BrO | Bromine monoxide | 1.872 | 1 | 2 |
BrO+ | Bromine monoxide cation | 1.763 | 1 | 2 |
HOBr | Hypobromous acid | 1.941 | 2 | 3 |
HOBr+ | Hypobromous acid cation | 1.833 | 2 | 3 |
BrOCl | Bromine hypochlorite | 1.946 | 1 | 2 |
OBrO | Bromine dioxide radical | 1.821 | 1 | 2 |
1.821 | 1 | 3 | ||
BrOBr | Bromine oxide | 1.951 | 1 | 2 |
1.951 | 1 | 3 | ||
BrONO | Bromine nitrite | 1.927 | 1 | 2 |
BrONO2 | Bromine nitrate | 1.931 | 1 | 2 |