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 104.3 104.6 -0.3
H2O2 Hydrogen peroxide 94.8 99.2 -4.4
H2O3 Hydrogen trioxide 101.1 100.7 0.4

MP4=FULL/6-311G** for aHOO

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


Differences greater than 1.5 are in the 1.5 bin. Differences less than -4.5 are in the -4.5 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
-4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5 1 1.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference H2O2 Hydrogen peroxide -4.4
Most positive difference H2O3 Hydrogen trioxide 0.4