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

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
ClF3 Chlorine trifluoride rFCl 1.597 1.660 0.063
ClF3 Chlorine trifluoride rFCl 1.597 1.660 0.063
ClF Chlorine monofluoride rFCl 1.628 1.684 0.055
NCl nitrogen monochloride rNCl 1.611 1.663 0.052
4 molecules.