return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
HO2 Hydroperoxy radical 104.3 106.0 -1.7
H2O2 Hydrogen peroxide 94.8 101.2 -6.4
H2O3 Hydrogen trioxide 101.1 102.5 -1.4

M06-2X/6-31+G** for aHOO

Histogram of angle differences (in degrees) vs number of species


Differences greater than 5 are in the 5 bin. Differences less than -7 are in the -7 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
-7 -6 -5 -4 -3 -2 -1 0 1 2 3 4 5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference H2O2 Hydrogen peroxide -6.4
Most positive difference H2O3 Hydrogen trioxide -1.4