Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/cc-pVTZ
18 | ||||||||||||||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||||||||||||||
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10 | ||||||||||||||||||||||||||||||||||||||||
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6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.572 | 0.140 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClFO3 | Perchloryl fluoride | 1.426 |
Highest value | ClOO | chloroperoxy radical | 1.937 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.674 | 1 | 2 |
ClO | Monochlorine monoxide | 1.566 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.486 | 1 | 2 |
HOCl | hypochlorous acid | 1.686 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.686 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.694 | 1 | 2 |
1.694 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.579 | 1 | 2 |
1.579 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.494 | 1 | 2 |
1.494 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.431 | 1 | 2 |
1.431 | 1 | 3 | ||
ClOO | chloroperoxy radical | 1.937 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.813 | 1 | 2 |
FClO | chlorosyl fluoride | 1.497 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.661 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.686 | 1 | 3 |
HOClO | Chlorous acid | 1.709 | 1 | 2 |
1.512 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.690 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.824 | 1 | 3 |
1.824 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.446 | 1 | 3 |
1.446 | 1 | 4 | ||
ClO3- | chlorate anion | 1.507 | 1 | 2 |
1.507 | 1 | 3 | ||
1.507 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.854 | 1 | 2 |
HClO3 | Chloric Acid | 1.719 | 1 | 2 |
1.466 | 1 | 3 | ||
1.454 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.426 | 2 | 3 |
1.426 | 2 | 4 | ||
1.426 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.662 | 1 | 2 |
ClO4- | perchlorate anion | 1.468 | 1 | 2 |
1.468 | 1 | 3 | ||
1.468 | 1 | 4 | ||
1.468 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.426 | 1 | 2 |
HClO4 | perchloric acid | 1.426 | 1 | 2 |
1.662 | 1 | 3 | ||
1.436 | 1 | 4 | ||
1.436 | 1 | 5 |