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
CH3SSH Hydrogen methyl disulfide 98.3 99.2 -0.9
H2S2 Disulfane 97.9 98.6 -0.7
HSSSH trisulfane 97.2 98.6 -1.4
HSSSH trisulfane 97.4 98.6 -1.3

B2PLYP/6-31+G** for aHSS

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


Differences greater than 0.8 are in the 0.8 bin. Differences less than -1.6 are in the -1.6 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
-1.6 -1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HSSSH trisulfane -1.4
Most positive difference H2S2 Disulfane -0.7