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18 10 26 16 45

B2PLYP=FULLultrafine/aug-cc-pVTZ for rOO

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


Differences greater than 0.035 are in the 0.035 bin. Differences less than -0.025 are in the -0.025 bin.

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

  Species Name Difference (Å)
Most negative difference H2O2 Hydrogen peroxide-0.022
Most positive difference O2 Oxygen diatomic0.006

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
H2O2 Hydrogen peroxide 1.475 -0.022
CH2O2 Dioxirane 1.516 -0.005
O2 Oxygen diatomic 1.208 0.006