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 104.3 105.0 -0.8
H2O2 Hydrogen peroxide 94.8 100.2 -5.4

TPSSh/aug-cc-pVTZ for aHOO

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


Differences greater than 0.5 are in the 0.5 bin. Differences less than -5.5 are in the -5.5 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-5.5 -5 -4.5 -4 -3.5 -3 -2.5 -2 -1.5 -1 -0.5 0 0.5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference H2O2 Hydrogen peroxide -5.4
Most positive difference HO2 Hydroperoxy radical -0.8