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/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.539 | 0.090 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO | Chlorine dioxide | 1.426 |
Highest value | ClOO+ | chloroperoxy cation | 1.705 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.593 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.464 | 1 | 2 |
HOCl+ | hypochlorous acid cation | 1.520 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.538 | 1 | 2 |
1.538 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.426 | 1 | 2 |
1.426 | 1 | 3 | ||
ClOO+ | chloroperoxy cation | 1.705 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.645 | 1 | 3 |