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18 10 26 16 45

wB97X-D/CEP-31G for rOH

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.110 are in the 0.110 bin. Differences less than -0.010 are in the -0.010 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.010 0.000 0.010 0.020 0.030 0.040 0.050 0.060 0.070 0.080 0.090 0.100 0.110
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference LiOH lithium hydroxide-0.006
Most positive difference KOH Potassium hydroxide0.062

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
LiOH lithium hydroxide 0.969 -0.006
H3O+ hydronium cation 0.976 0.004
CH3CH2OH Ethanol 0.971 0.007
HCOOH Formic acid 0.972 0.011
H2O+ water cation 0.999 0.013
HOCl hypochlorous acid 0.973 0.016
NH2OH hydroxylamine 0.962 0.017
OH+ hydoxyl cation 1.029 0.018
H2O Water 0.958 0.018
HOI Hypoiodous acid 0.967 0.019
CH2NOH formaldoxime 0.956 0.023
HOSH hydrogen thioperoxide 0.961 0.023
HNO3 Nitric acid 0.964 0.025
OH Hydroxyl radical 0.970 0.026
HOF Hypofluorous acid 0.960 0.030
H2O2 Hydrogen peroxide 0.950 0.033
OH- hydroxide anion 0.964 0.035
KOH Potassium hydroxide 0.912 0.062