Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/3-21G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.798 | 0.056 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrO+ | Bromine monoxide cation | 1.733 |
Highest value | BrONO2 | Bromine nitrate | 1.885 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrO | Bromine monoxide | 1.841 | 1 | 2 |
BrO+ | Bromine monoxide cation | 1.733 | 1 | 2 |
OBrO | Bromine dioxide radical | 1.765 | 1 | 2 |
1.765 | 1 | 3 | ||
BrONO2 | Bromine nitrate | 1.885 | 1 | 2 |