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18 10 26 16 45

HSEh1PBE/aug-cc-pVDZ for rOH

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


Differences greater than 0.040 are in the 0.040 bin. Differences less than -0.020 are in the -0.020 bin.

histogram chart 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
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 histogram chart
-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 peroxide0.017

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