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18 10 26 16 45

TPSSh/aug-cc-pVTZ 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 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 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-0.016
Most positive difference H2O2 Hydrogen peroxide0.019

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
LiOH lithium hydroxide 0.969 -0.016
CH3CH2OH Ethanol 0.971 -0.007
HOCl hypochlorous acid 0.973 -0.003
HCOOH Formic acid 0.972 0.001
NH2OH hydroxylamine 0.962 0.002
C3H6O 2-Propen-1-ol 0.960 0.004
OH- hydroxide anion 0.964 0.005
H3O+ hydronium cation 0.976 0.006
H2O Water 0.958 0.006
HOSH hydrogen thioperoxide 0.961 0.006
OH+ hydoxyl cation 1.029 0.007
CH3OH Methyl alcohol 0.956 0.007
HO2 Hydroperoxy radical 0.971 0.008
H2O+ water cation 0.999 0.008
OH Hydroxyl radical 0.970 0.008
HOBr Hypobromous acid 0.961 0.008
CH2NOH formaldoxime 0.956 0.009
HNO3 Nitric acid 0.964 0.010
HOF Hypofluorous acid 0.960 0.014
H2O2 Hydrogen peroxide 0.950 0.019