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18 10 26 16 45

QCISD(TQ)=FULL/6-31+G** for rOH

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


Differences greater than 0.045 are in the 0.045 bin. Differences less than -0.015 are in the -0.015 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020 0.025 0.030 0.035 0.040 0.045
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference LiOH lithium hydroxide-0.014
Most positive difference H2O2 Hydrogen peroxide0.020

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
LiOH lithium hydroxide 0.969 -0.014
HCOOH Formic acid 0.972 0.000
NH2OH hydroxylamine 0.962 0.003
H3O+ hydronium cation 0.976 0.003
H2O Water 0.958 0.005
HO2 Hydroperoxy radical 0.971 0.006
OH- hydroxide anion 0.964 0.006
H2O2 Hydrogen peroxide 0.950 0.020