Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/CEP-121G
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0 | |||||||||||||||||||||||||||||||||||||
1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.817 | 0.165 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.652 |
Highest value | ClOO | chloroperoxy radical | 2.548 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.919 | 1 | 2 |
ClO | Monochlorine monoxide | 1.763 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.652 | 1 | 2 |
HOCl | hypochlorous acid | 1.839 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.727 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.840 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.843 | 1 | 2 |
1.843 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.837 | 1 | 2 |
1.837 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.738 | 1 | 2 |
1.738 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.675 | 1 | 2 |
1.675 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.548 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.880 | 1 | 2 |
FClO | chlorosyl fluoride | 1.700 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.832 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.846 | 1 | 3 |
HOClO | Chlorous acid | 1.921 | 1 | 2 |
1.739 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.853 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.911 | 1 | 3 |
1.911 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.693 | 1 | 3 |
1.693 | 1 | 4 | ||
ClO3- | chlorate anion | 1.780 | 1 | 2 |
1.780 | 1 | 3 | ||
1.780 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.897 | 1 | 2 |
HClO3 | Chloric Acid | 1.975 | 1 | 2 |
2.414 | 1 | 3 | ||
1.719 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.709 | 2 | 3 |
1.709 | 2 | 4 | ||
1.709 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.824 | 1 | 2 |
ClO4- | perchlorate anion | 1.757 | 1 | 2 |
1.757 | 1 | 3 | ||
1.757 | 1 | 4 | ||
1.757 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.658 | 1 | 2 |
HClO4 | perchloric acid | 1.714 | 1 | 2 |
1.971 | 1 | 3 | ||
1.726 | 1 | 4 | ||
1.726 | 1 | 5 |