Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/Def2TZVPP
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.662 | 0.210 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO3 | Chloric Acid | 1.477 |
Highest value | HClO3 | Chloric Acid | 2.249 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.604 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.509 | 1 | 2 |
HOCl | hypochlorous acid | 1.738 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.616 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.619 | 1 | 2 |
1.619 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.515 | 1 | 2 |
1.515 | 1 | 3 | ||
HClO3 | Chloric Acid | 1.818 | 1 | 2 |
2.249 | 1 | 3 | ||
1.477 | 1 | 4 |