Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/6-31G*
6 | ||||||||||||||||||||||||||||||||||
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 |
---|---|
1.642 | 0.180 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.481 |
Highest value | HClO3 | Chloric Acid | 2.208 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.613 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.512 | 1 | 2 |
HOCl | hypochlorous acid | 1.722 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.609 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.614 | 1 | 2 |
1.614 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.527 | 1 | 2 |
1.527 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.481 | 1 | 2 |
1.481 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.727 | 1 | 2 |
ClONO | chlorine nitrite | 1.747 | 1 | 2 |
HClO3 | Chloric Acid | 1.764 | 1 | 2 |
2.208 | 1 | 3 | ||
1.484 | 1 | 4 |