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/aug-cc-pVTZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.718 | 0.078 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrO+ | Bromine monoxide cation | 1.624 |
Highest value | HOBr | Hypobromous acid | 1.818 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrO- | Bromine monoxide anion | 1.792 | 1 | 2 |
BrO | Bromine monoxide | 1.710 | 1 | 2 |
BrO+ | Bromine monoxide cation | 1.624 | 1 | 2 |
HOBr | Hypobromous acid | 1.818 | 2 | 3 |
HOBr+ | Hypobromous acid cation | 1.715 | 2 | 3 |
OBrO | Bromine dioxide radical | 1.633 | 1 | 2 |
1.633 | 1 | 3 | ||
BrONO2 | Bromine nitrate | 1.815 | 1 | 2 |