Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/cc-pVDZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.610 | 0.093 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO | Chlorine dioxide | 1.473 |
Highest value | ClOO+ | chloroperoxy cation | 1.754 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.634 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.506 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 1.546 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.628 | 1 | 2 |
1.628 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.473 | 1 | 2 |
1.473 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.714 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.754 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.679 | 1 | 3 |
CH3OCl | methyl hypochlorite | 1.679 | 1 | 2 |