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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
SO2F2 Sulfuryl fluoride 96.1 94.7 1.4
F2SO Thionyl Fluoride 92.8 92.0 0.8
SOF4 Sulfur tetrafluoride oxide 112.8 110.2 2.6
SOF4 Sulfur tetrafluoride oxide 85.7 85.8 -0.1
SF5Cl sulfur chloropentafluoride 88.4 89.1 -0.7

M06-2X/TZVP for aFSF

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


Differences greater than 5 are in the 5 bin. Differences less than -1 are in the -1 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 histogram chart histogram chart
-1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4 4.5 5
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference SF5Cl sulfur chloropentafluoride -0.7
Most positive difference SOF4 Sulfur tetrafluoride oxide 2.6