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 98.5 -0.2
H2S2 Disulfane 97.9 98.0 -0.1
HSSSH trisulfane 97.2 97.8 -0.6
HSSSH trisulfane 97.4 97.8 -0.4

CCSD(T)=FULL/cc-pV(T+d)Z for aHSS

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


Differences greater than 1.11022302462516E-16 are in the 1.11022302462516E-16 bin. Differences less than -0.6 are in the -0.6 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
-0.6 -0.55 -0.5 -0.45 -0.4 -0.35 -0.3 -0.25 -0.2 -0.15 -0.1 -4.99999999999999E-02 1.11022302462516E-16
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HSSSH trisulfane -0.6
Most positive difference H2S2 Disulfane -0.1