Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.96 | 0.97 | 0.98 | 0.99 | 1.00 | 1.01 | 1.02 | 1.03 | 1.04 | 1.05 | 1.06 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.989 | 0.021 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2O | Water | 0.969 |
Highest value | OH+ | hydoxyl cation | 1.048 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH- | hydroxide anion | 0.973 | 1 | 2 |
OH | Hydroxyl radical | 0.983 | 1 | 2 |
OH+ | hydoxyl cation | 1.048 | 1 | 2 |
H2O- | water anion | 0.978 | 1 | 2 |
0.978 | 1 | 3 | ||
H2O | Water | 0.969 | 1 | 2 |
0.969 | 1 | 3 | ||
H2O+ | water cation | 1.014 | 1 | 2 |
1.014 | 1 | 3 | ||
H3O+ | hydronium cation | 0.987 | 1 | 2 |
0.987 | 1 | 3 | ||
0.987 | 1 | 4 | ||
HO2- | Hydroperoxy anion | 0.971 | 1 | 3 |
HOCO+ | Hydrocarboxyl cation | 0.995 | 2 | 4 |
C6H12O2 | Hexanoic acid | 0.977 | 7 | 20 |