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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/cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.274 0.234
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
ClF3 Chlorine trifluoride rFCl 1.597 1.717 0.121
ClF3 Chlorine trifluoride rFCl 1.597 1.717 0.121
SiC silicon monocarbide rCSi 1.722 1.651 -0.071
5 molecules.