Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/aug-cc-pVTZ
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.578 | 0.153 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.406 |
Highest value | HClO3 | Chloric Acid | 2.180 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.737 | 1 | 2 |
ClO | Monochlorine monoxide | 1.591 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.492 | 1 | 2 |
HOCl | hypochlorous acid | 1.708 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.591 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.694 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.700 | 1 | 2 |
1.700 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.597 | 1 | 2 |
1.597 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.500 | 1 | 2 |
1.500 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.406 | 1 | 2 |
1.406 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.764 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.760 | 1 | 2 |
FClO | chlorosyl fluoride | 1.504 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.686 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.695 | 1 | 3 |
CH3OCl | methyl hypochlorite | 1.693 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.716 | 1 | 3 |
1.716 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.447 | 1 | 3 |
1.447 | 1 | 4 | ||
ClO3- | chlorate anion | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
1.503 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.730 | 1 | 2 |
HClO3 | Chloric Acid | 1.746 | 1 | 2 |
2.180 | 1 | 3 | ||
1.470 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.417 | 2 | 3 |
1.416 | 2 | 4 | ||
1.416 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.691 | 1 | 2 |
ClO4- | perchlorate anion | 1.465 | 1 | 2 |
1.465 | 1 | 3 | ||
1.465 | 1 | 4 | ||
1.465 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.426 | 1 | 2 |
HClO4 | perchloric acid | 1.420 | 1 | 2 |
1.636 | 1 | 3 | ||
1.430 | 1 | 4 | ||
1.430 | 1 | 5 |