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/6-31G*
30 | |||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.80 | 1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.028 | 0.253 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgOH | magnesium hydroxide | 0.938 |
Highest value | CH3OH- | Methyl alcohol anion | 2.224 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.958 | 1 | 2 |
OH+ | hydoxyl cation | 1.011 | 1 | 2 |
DO | Hydroxyl-d | 0.958 | 1 | 2 |
H2O- | water anion | 0.954 | 1 | 2 |
1.684 | 1 | 3 | ||
H2O+ | water cation | 0.987 | 1 | 2 |
0.987 | 1 | 3 | ||
HO2 | Hydroperoxy radical | 0.953 | 1 | 3 |
HO2+ | Hydroperoxy cation | 0.992 | 1 | 3 |
BeOH | beryllium monohydroxide | 0.940 | 1 | 3 |
NOH | Hydroxyimidogen | 0.953 | 2 | 3 |
NOH+ | O-protonated nitric oxide | 0.995 | 2 | 3 |
MgOH | magnesium hydroxide | 0.938 | 1 | 3 |
SOH+ | Sulfur Monoxide, protonated | 0.968 | 2 | 3 |
HOCl+ | hypochlorous acid cation | 0.972 | 1 | 2 |
HOBr+ | Hypobromous acid cation | 0.967 | 1 | 2 |
H2O2+ | Hydrogen peroxide cation | 0.978 | 1 | 3 |
0.978 | 2 | 4 | ||
CH2OH | Hydroxymethyl radical | 0.946 | 2 | 5 |
NH2OH+ | Hydroxylamine cation | 0.962 | 2 | 3 |
CH3OH- | Methyl alcohol anion | 2.224 | 2 | 6 |
CH3OH+ | Methyl alcohol cation | 0.978 | 2 | 6 |
NH3OH+ | N-protonated hydroxylamine | 0.958 | 2 | 3 |
NH2OH2+ | protonated hydroxylamine | 0.965 | 2 | 5 |
0.965 | 2 | 6 | ||
HOCO | Hydrocarboxyl radical | 0.957 | 2 | 4 |
CH2OOH | CH2OOH radical | 0.950 | 3 | 6 |
CH3CHOH | 1-hydroxy-ethyl radical | 0.946 | 3 | 8 |
CH2CH2OH | 2-hydroxy ethyl radical | 0.946 | 1 | 4 |
HSO3 | Hydroxysulfonyl radical | 0.957 | 2 | 5 |
C6H12O2 | Hexanoic acid | 0.952 | 7 | 20 |