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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/aug-cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HSSSH trisulfane rHS 1.344 2.072 0.729
HSSSH trisulfane rHS 1.344 2.072 0.729
HSSSH trisulfane rHS 1.344 2.071 0.728
HSSSH trisulfane rHS 1.344 2.071 0.728
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.286 0.246
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
SiC silicon monocarbide rCSi 1.722 1.641 -0.081
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.087 0.057
8 molecules.