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18 10 26 16 45

B3LYP/Def2TZVPP for rOH

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


Differences greater than 2.200 are in the 2.200 bin. Differences less than -0.200 are in the -0.200 bin.

histogram chart 35
histogram chart 30 histogram chart
histogram chart 25 histogram chart
histogram chart 20 histogram chart
histogram chart 15 histogram chart
histogram chart 10 histogram chart
histogram chart 5 histogram chart
histogram chart 0 histogram chart histogram chart
-0.200 0.000 0.200 0.400 0.600 0.800 1.000 1.200 1.400 1.600 1.800 2.000 2.200
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference C3H8O2 Propylene glycol-0.034
Most positive difference H2SO4 Sulfuric acid1.890

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
C3H8O2 Propylene glycol 1.000 -0.034
LiOH lithium hydroxide 0.969 -0.019
C3H8O2 1,3-Propanediol 0.980 -0.019
CH3CH2OH Ethanol 0.971 -0.011
HClO4 perchloric acid 0.980 -0.009
H2NCH2COOH Glycine 0.974 -0.008
HOCl hypochlorous acid 0.973 -0.007
OH Hydroxyl radical 0.970 -0.003
HCOOH Formic acid 0.972 -0.002
HOI Hypoiodous acid 0.967 -0.002
NH2OH hydroxylamine 0.962 -0.001
CH2CHOH ethenol 0.960 0.002
HO2 Hydroperoxy radical 0.971 0.002
HOSH hydrogen thioperoxide 0.961 0.003
H2O+ water cation 0.999 0.003
H2O Water 0.958 0.003
HOBr Hypobromous acid 0.961 0.003
OH+ hydoxyl cation 1.029 0.004
CH3CHNOH Acetaldoxime 0.956 0.004
CH2NOH formaldoxime 0.956 0.005
C6H5OH phenol 0.956 0.006
HNO3 Nitric acid 0.964 0.007
CF3COOH trifluoroacetic acid 0.960 0.007
OH- hydroxide anion 0.964 0.007
H3O+ hydronium cation 0.976 0.007
MgOH magnesium hydroxide 0.940 0.009
HNO2 Nitrous acid 0.959 0.009
H2O3 Hydrogen trioxide 0.963 0.010
HOF Hypofluorous acid 0.960 0.010
C2H6O2 1,2-Ethanediol 0.950 0.011
H2O2 Hydrogen peroxide 0.950 0.016
HOCO+ Hydrocarboxyl cation 0.977 0.018
CaOH Calcium monohydroxide 0.930 0.023
KOH Potassium hydroxide 0.912 0.044
H2SO4 Sulfuric acid 0.970 1.890