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
H2SO4 Sulfuric acid 108.5 108.6 -0.1
HOSH hydrogen thioperoxide 107.2 107.1 0.1

M06-2X/6-31G* for aHOS

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


Differences greater than 0.18 are in the 0.18 bin. Differences less than -0.06 are in the -0.06 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-0.06 -0.04 -0.02 0 0.02 0.04 0.06 0.08 0.1 0.12 0.14 0.16 0.18
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference H2SO4 Sulfuric acid -0.1
Most positive difference HOSH hydrogen thioperoxide 0.1