Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/STO-3G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.807 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO+ | chlorine monoxide cation | 1.674 |
Highest value | OClO- | Chlorine dioxide anion | 1.933 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.756 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.674 | 1 | 2 |
HOCl | hypochlorous acid | 1.794 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.715 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.933 | 1 | 2 |
1.933 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.796 | 1 | 2 |
1.796 | 1 | 3 | ||
ClOF | Chlorine hypofluorite | 1.827 | 1 | 2 |
ClOOCl | Dichlorine dioxide | 1.851 | 1 | 3 |
1.851 | 2 | 4 | ||
ClONO | chlorine nitrite | 1.811 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.749 | 1 | 2 |