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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 CCD/cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.273 0.233
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
ClF3 Chlorine trifluoride rFCl 1.597 1.705 0.108
ClF3 Chlorine trifluoride rFCl 1.597 1.705 0.108
SiP Silicon monophosphide rSiP 2.078 2.001 -0.077
NS Mononitrogen monosulfide rNS 1.497 1.442 -0.055
6 molecules.