Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.563 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OClO | Chlorine dioxide | 1.484 |
Highest value | HOCl | hypochlorous acid | 1.694 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.578 | 1 | 2 |
ClO+ | chlorine monoxide cation | 1.487 | 1 | 2 |
HOCl | hypochlorous acid | 1.694 | 1 | 3 |
HOCl+ | hypochlorous acid cation | 1.579 | 1 | 3 |
OClO- | Chlorine dioxide anion | 1.577 | 1 | 2 |
1.577 | 1 | 3 | ||
OClO | Chlorine dioxide | 1.484 | 1 | 2 |
1.484 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.495 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.675 | 1 | 2 |