Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2=FULL/cc-pCVDZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
0.96 | 0.96 | 0.96 | 0.96 | 0.96 | 0.97 | 0.97 | 0.97 | 0.97 | 0.97 | 0.98 | 0.98 | 0.98 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.969 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HOCO | Hydrocarboxyl radical | 0.957 |
Highest value | HClO4 | perchloric acid | 0.979 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.974 | 1 | 2 |
H2O | Water | 0.964 | 1 | 2 |
0.964 | 1 | 3 | ||
HOCl | hypochlorous acid | 0.973 | 1 | 2 |
H2O2 | Hydrogen peroxide | 0.970 | 1 | 3 |
0.970 | 2 | 4 | ||
HOCO | Hydrocarboxyl radical | 0.957 | 2 | 4 |
HClO4 | perchloric acid | 0.979 | 3 | 6 |