Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/aug-cc-pVDZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.62 | 1.63 | 1.63 | 1.64 | 1.64 | 1.65 | 1.65 | 1.66 | 1.66 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.648 | 0.015 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HOCl+ | hypochlorous acid cation | 1.626 |
Highest value | OClO- | Chlorine dioxide anion | 1.658 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HOCl+ | hypochlorous acid cation | 1.626 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.658 | 1 | 2 |
1.658 | 1 | 3 |