Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
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6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.020 | -0.015 | -0.010 | -0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | LiOH | lithium hydroxide | -0.018 |
Most positive difference | H2O2 | Hydrogen peroxide | 0.017 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
LiOH | lithium hydroxide | 0.969 | -0.018 |
CH3CH2OH | Ethanol | 0.971 | -0.010 |
HClO4 | perchloric acid | 0.980 | -0.006 |
HOCl | hypochlorous acid | 0.973 | -0.005 |
HCOOH | Formic acid | 0.972 | -0.002 |
NH2OH | hydroxylamine | 0.962 | 0.000 |
C3H6O | 2-Propen-1-ol | 0.960 | 0.001 |
OH- | hydroxide anion | 0.964 | 0.003 |
H3O+ | hydronium cation | 0.976 | 0.004 |
H2O | Water | 0.958 | 0.004 |
HOSH | hydrogen thioperoxide | 0.961 | 0.004 |
CH3OH | Methyl alcohol | 0.956 | 0.005 |
HO2 | Hydroperoxy radical | 0.971 | 0.005 |
H2O+ | water cation | 0.999 | 0.006 |
OH | Hydroxyl radical | 0.970 | 0.006 |
HOBr | Hypobromous acid | 0.961 | 0.007 |
CH2NOH | formaldoxime | 0.956 | 0.007 |
H2O3 | Hydrogen trioxide | 0.963 | 0.007 |
HNO3 | Nitric acid | 0.964 | 0.008 |
OH+ | hydoxyl cation | 1.029 | 0.008 |
HOF | Hypofluorous acid | 0.960 | 0.011 |
H2O2 | Hydrogen peroxide | 0.950 | 0.017 |