Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/STO-3G
5 | ||||||||||||||||||||||
4 | ||||||||||||||||||||||
3 | ||||||||||||||||||||||
2 | ||||||||||||||||||||||
1 | ||||||||||||||||||||||
0 | ||||||||||||||||||||||
1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.855 | 0.065 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrO+ | Bromine monoxide cation | 1.751 |
Highest value | BrO- | Bromine monoxide anion | 1.995 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrO- | Bromine monoxide anion | 1.995 | 1 | 2 |
BrO | Bromine monoxide | 1.837 | 1 | 2 |
BrO+ | Bromine monoxide cation | 1.751 | 1 | 2 |
HOBr | Hypobromous acid | 1.884 | 2 | 3 |
HOBr+ | Hypobromous acid cation | 1.808 | 2 | 3 |
OBrO | Bromine dioxide radical | 1.848 | 1 | 2 |
1.848 | 1 | 3 | ||
BrONO2 | Bromine nitrate | 1.870 | 1 | 2 |