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18 10 26 16 45

B3LYP/CEP-121G for rSS

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


Differences greater than 0.550 are in the 0.550 bin. Differences less than -0.050 are in the -0.050 bin.

histogram chart 12
histogram chart 10 histogram chart
histogram chart 8 histogram chart
histogram chart 6 histogram chart
histogram chart 4 histogram chart
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart
-0.050 0.000 0.050 0.100 0.150 0.200 0.250 0.300 0.350 0.400 0.450 0.500 0.550
bond length difference calc. - exp. (Å)

  Species Name Difference (Å)
Most negative difference S2+ sulfur diatomic cation0.168
Most positive difference S4 Sulfur tetramer0.347

Bond lengths
Click on entry for experimental details.

Species Name Experimental (Å) Difference (Å)
S2+ sulfur diatomic cation 1.825 0.168
S4 Sulfur tetramer 1.898 0.182
S2 Sulfur diatomic 1.889 0.185
ClS2 Sulfur chloride 1.906 0.186
S8 Octasulfur 2.059 0.198
S3 Sulfur trimer 1.917 0.201
HSSSH trisulfane 2.054 0.206
H2S2 Disulfane 2.056 0.210
SSO Disulfur monoxide 1.884 0.216
CH3SSCH3 Disulfide, dimethyl 2.038 0.216
ClSSCl Disulfur dichloride 1.931 0.220
CH3SSH Hydrogen methyl disulfide 2.038 0.223
FSSF Difluorodisulfane 1.890 0.245
S4 Sulfur tetramer 2.155 0.347