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

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HSSSH trisulfane rHS 1.344 2.063 0.719
HSSSH trisulfane rHS 1.344 2.063 0.719
HSSSH trisulfane rHS 1.344 2.062 0.719
HSSSH trisulfane rHS 1.344 2.062 0.719
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.274 0.234
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
SiC silicon monocarbide rCSi 1.722 1.652 -0.070
7 molecules.