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/cc-pVTZ
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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.614 | 0.175 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.447 |
Highest value | HClO3 | Chloric Acid | 2.158 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.584 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.490 | 1 | 2 |
HOCl | hypochlorous acid | 1.703 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.591 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.590 | 1 | 2 |
1.590 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.501 | 1 | 2 |
1.501 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.447 | 1 | 2 |
1.447 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.705 | 1 | 2 |
ClONO | chlorine nitrite | 1.708 | 1 | 2 |
HClO3 | Chloric Acid | 1.735 | 1 | 2 |
2.158 | 1 | 3 | ||
1.465 | 1 | 4 |