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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at B3LYP/cc-pV(D+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HSSSH trisulfane rHS 1.344 2.085 0.741
HSSSH trisulfane rHS 1.344 2.085 0.741
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.056
ClF3 Chlorine trifluoride rFCl 1.597 1.653 0.056
FSN Thiazyl fluoride rFS 1.643 1.696 0.053
5 molecules.