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/aug-cc-pCVTZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.96 | 0.96 | 0.97 | 0.97 | 0.97 | 0.97 | 0.97 | 0.97 | 0.97 | 0.97 | 0.97 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.967 | 0.004 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HOCl | hypochlorous acid | 0.963 |
Highest value | HO2 | Hydroperoxy radical | 0.972 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HO2 | Hydroperoxy radical | 0.972 | 1 | 3 |
HOF | Hypofluorous acid | 0.967 | 1 | 2 |
HOCl | hypochlorous acid | 0.963 | 1 | 2 |