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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles


Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
SOF4 Sulfur tetrafluoride oxide 112.8 113.1 -0.3
SOF4 Sulfur tetrafluoride oxide 85.7 85.3 0.4

B2PLYP=FULLultrafine/6-311G** for aFSF

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


Differences greater than 0.8 are in the 0.8 bin. Differences less than -0.4 are in the -0.4 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart
-0.4 -0.3 -0.2 -0.1 0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference SOF4 Sulfur tetrafluoride oxide -0.3
Most positive difference SOF4 Sulfur tetrafluoride oxide 0.4