Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/3-21G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.845 | 0.078 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrO+ | Bromine monoxide cation | 1.720 |
Highest value | BrO- | Bromine monoxide anion | 1.997 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrO- | Bromine monoxide anion | 1.997 | 1 | 2 |
BrO | Bromine monoxide | 1.829 | 1 | 2 |
BrO+ | Bromine monoxide cation | 1.720 | 1 | 2 |
HOBr | Hypobromous acid | 1.893 | 2 | 3 |
HOBr+ | Hypobromous acid cation | 1.786 | 2 | 3 |
BrOCl | Bromine hypochlorite | 1.889 | 1 | 2 |
OBrO | Bromine dioxide radical | 1.747 | 1 | 2 |
1.747 | 1 | 3 | ||
BrOBr | Bromine oxide | 1.899 | 1 | 2 |
1.899 | 1 | 3 | ||
BrONO | Bromine nitrite | 1.872 | 1 | 2 |
BrONO2 | Bromine nitrate | 1.868 | 1 | 2 |