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/cc-pCVDZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.564 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HClO4 | perchloric acid | 1.462 |
Highest value | HOCl | hypochlorous acid | 1.734 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.628 | 1 | 2 |
HOCl | hypochlorous acid | 1.734 | 1 | 3 |
OClO | Chlorine dioxide | 1.534 | 1 | 2 |
1.534 | 1 | 3 | ||
FClO | chlorosyl fluoride | 1.532 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.724 | 1 | 2 |
ClO2F | Chloryl fluoride | 1.477 | 1 | 3 |
1.477 | 1 | 4 | ||
HClO4 | perchloric acid | 1.462 | 1 | 2 |
1.721 | 1 | 3 | ||
1.472 | 1 | 4 | ||
1.472 | 1 | 5 |