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18 10 26 16 45

QCISD/daug-cc-pVDZ for rOH

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


Differences greater than 0.020 are in the 0.020 bin. Differences less than -0.004 are in the -0.004 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-0.004 -0.002 0.000 0.002 0.004 0.006 0.008 0.010 0.012 0.014 0.016 0.018 0.020
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference HOCl hypochlorous acid-0.003
Most positive difference H2O2 Hydrogen peroxide0.019

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
HOCl hypochlorous acid 0.973 -0.003
OH+ hydoxyl cation 1.029 0.005
H2O Water 0.958 0.006
HOSH hydrogen thioperoxide 0.961 0.007
OH Hydroxyl radical 0.970 0.008
OH- hydroxide anion 0.964 0.009
HNO3 Nitric acid 0.964 0.010
HOF Hypofluorous acid 0.960 0.013
H2O2 Hydrogen peroxide 0.950 0.019