Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/daug-cc-pVDZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.93 | 0.94 | 0.95 | 0.96 | 0.97 | 0.98 | 0.99 | 1.00 | 1.01 | 1.02 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
0.958 | 0.017 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.936 |
Highest value | OH+ | hydoxyl cation | 1.007 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.954 | 1 | 2 |
OH+ | hydoxyl cation | 1.007 | 1 | 2 |
H2O- | water anion | 0.944 | 1 | 2 |
0.944 | 1 | 3 | ||
BeOH | beryllium monohydroxide | 0.936 | 1 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.963 | 2 | 3 |
HOCl+ | hypochlorous acid cation | 0.967 | 1 | 2 |
NH2OH+ | Hydroxylamine cation | 0.958 | 2 | 3 |
CH3OH+ | Methyl alcohol cation | 0.971 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.953 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.958 | 2 | 5 |
0.959 | 2 | 6 | ||
HOCO | Hydrocarboxyl radical | 0.946 | 2 | 4 |