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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 MP4/cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
ClF3 Chlorine trifluoride rFCl 1.597 1.762 0.165
ClF3 Chlorine trifluoride rFCl 1.597 1.762 0.165
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
SiP Silicon monophosphide rSiP 2.078 2.002 -0.075
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
ClF3 Chlorine trifluoride rFCl 1.697 1.762 0.065
7 molecules.