Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/6-31G*
16 | |||||||||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||||||||
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8 | |||||||||||||||||||||||||||||||||||||
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4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
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 |
---|---|
1.597 | 0.182 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO+ | Chlorine dioxide cation | 1.435 |
Highest value | ClOO | chloroperoxy radical | 2.313 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO- | chlorine monoxide anion | 1.731 | 1 | 2 |
ClO | Monochlorine monoxide | 1.600 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.496 | 1 | 2 |
HOCl | hypochlorous acid | 1.701 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.586 | 1 | 3 |
DOCl | Hypochlorous acid-d | 1.702 | 1 | 3 |
Cl2O | Dichlorine monoxide | 1.709 | 1 | 2 |
1.709 | 1 | 3 | ||
OClO- | Chlorine dioxide anion | 1.597 | 1 | 2 |
1.597 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.503 | 1 | 2 |
1.503 | 1 | 3 | ||
OClO+ | Chlorine dioxide cation | 1.435 | 1 | 2 |
1.435 | 1 | 3 | ||
ClOO | chloroperoxy radical | 2.313 | 1 | 2 |
ClOO+ | chloroperoxy cation | 1.751 | 1 | 2 |
FClO | chlorosyl fluoride | 1.509 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.691 | 1 | 2 |
BrOCl | Bromine hypochlorite | 1.702 | 1 | 3 |
HOClO | Chlorous acid | 1.718 | 1 | 2 |
1.526 | 1 | 3 | ||
ClOOCl | Dichlorine dioxide | 1.763 | 1 | 3 |
1.763 | 2 | 4 | ||
ClO2F | Chloryl fluoride | 1.454 | 1 | 3 |
1.454 | 1 | 4 | ||
ClO3- | chlorate anion | 1.515 | 1 | 2 |
1.515 | 1 | 3 | ||
1.515 | 1 | 4 | ||
ClONO | chlorine nitrite | 1.745 | 1 | 2 |
HClO3 | Chloric Acid | 1.715 | 1 | 2 |
2.172 | 1 | 3 | ||
1.470 | 1 | 4 | ||
ClFO3 | Perchloryl fluoride | 1.437 | 2 | 3 |
1.437 | 2 | 4 | ||
1.437 | 2 | 5 | ||
ClO4- | perchlorate anion | 1.482 | 1 | 2 |
1.482 | 1 | 3 | ||
1.482 | 1 | 4 | ||
1.482 | 1 | 5 | ||
ClOF3 | Chlorine trifluoride oxide | 1.439 | 1 | 2 |
HClO4 | perchloric acid | 1.439 | 1 | 2 |
1.672 | 1 | 3 | ||
1.449 | 1 | 4 | ||
1.449 | 1 | 5 |