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18 10 26 16 45

QCISD/aug-cc-pVTZ for rSS

Histogram of Bond length differences (in Å) vs number of species


Differences greater than 0.040 are in the 0.040 bin. Differences less than -0.080 are in the -0.080 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-0.080 -0.070 -0.060 -0.050 -0.040 -0.030 -0.020 -0.010 0.000 0.010 0.020 0.030 0.040
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference S4 Sulfur tetramer-0.074
Most positive difference CH3SSH Hydrogen methyl disulfide0.031

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
S4 Sulfur tetramer 2.155 -0.074
S3 Sulfur trimer 1.917 0.009
SSO Disulfur monoxide 1.884 0.014
S2 Sulfur diatomic 1.889 0.015
HSSSH trisulfane 2.054 0.019
H2S2 Disulfane 2.056 0.021
S4 Sulfur tetramer 1.898 0.023
CH3SSH Hydrogen methyl disulfide 2.038 0.031