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/TZVP
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.635 | 0.187 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClOF3 | Chlorine trifluoride oxide | 1.451 |
Highest value | ClOO | chloroperoxy radical | 2.365 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.765 | 1 | 2 |
ClO | Monochlorine monoxide | 1.622 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.514 | 1 | 2 |
HOCl | hypochlorous acid | 1.731 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.609 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.731 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.737 | 1 | 2 |
1.737 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.642 | 1 | 2 |
1.642 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.534 | 1 | 2 |
1.534 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.457 | 1 | 2 |
1.457 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.365 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.813 | 1 | 2 |
FClO | chlorosyl fluoride | 1.531 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.713 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.733 | 1 | 3 |
HOClO | Chlorous acid | 1.770 | 1 | 2 |
1.555 | 1 | 3 | ||
CH3OCl | methyl hypochlorite | 1.737 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.815 | 1 | 3 |
1.815 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.476 | 1 | 3 |
1.476 | 1 | 4 | ||
ClO3- | chlorate anion | 1.554 | 1 | 2 |
1.554 | 1 | 3 | ||
1.554 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.780 | 1 | 2 |
HClO3 | Chloric Acid | 1.786 | 1 | 2 |
2.224 | 1 | 3 | ||
1.495 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.460 | 2 | 3 |
1.460 | 2 | 4 | ||
1.460 | 2 | 5 | ||
ClONO2 | Chlorine nitrate | 1.711 | 1 | 2 |
ClO4- | perchlorate anion | 1.513 | 1 | 2 |
1.513 | 1 | 3 | ||
1.513 | 1 | 4 | ||
1.513 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.451 | 1 | 2 |
HClO4 | perchloric acid | 1.462 | 1 | 2 |
1.730 | 1 | 3 | ||
1.473 | 1 | 4 | ||
1.473 | 1 | 5 |