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/aug-cc-pVTZ
8 | |||||||||||||||||||||||||||||||
7 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
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 | 0.018 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BeOH | beryllium monohydroxide | 0.933 |
Highest value | OH+ | hydoxyl cation | 1.006 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.952 | 1 | 2 |
OH+ | hydoxyl cation | 1.006 | 1 | 2 |
H2O- | water anion | 0.945 | 1 | 2 |
0.945 | 1 | 3 | ||
H2O+ | water cation | 0.980 | 1 | 2 |
0.980 | 1 | 3 | ||
HO2 | Hydroperoxy radical | 0.947 | 1 | 3 |
HO2+ | Hydroperoxy cation | 0.986 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.933 | 1 | 3 |
NOH | Hydroxyimidogen | 0.947 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 0.988 | 2 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.960 | 2 | 3 |
HOCl+ | hypochlorous acid cation | 0.964 | 1 | 2 |
HOBr+ | Hypobromous acid cation | 0.959 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 0.971 | 1 | 3 |
0.971 | 2 | 4 | ||
CH2OH | Hydroxymethyl radical | 0.940 | 2 | 5 |
NH2OH+ | Hydroxylamine cation | 0.956 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 0.942 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 0.970 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.951 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.956 | 2 | 5 |
0.957 | 2 | 6 | ||
HOCO | Hydrocarboxyl radical | 0.943 | 2 | 4 |
CH2OOH | CH2OOH radical | 0.944 | 3 | 6 |
CH3CHOH | 1-hydroxy-ethyl radical | 0.940 | 3 | 8 |
CH2CH2OH | 2-hydroxy ethyl radical | 0.939 | 1 | 4 |
C6H12O2 | Hexanoic acid | 0.945 | 7 | 20 |