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IV.D.7. (XVIII.A.2.)

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
ClF Chlorine monofluoride rFCl 1.628 1.684 0.055
NCl nitrogen monochloride rNCl 1.611 1.663 0.052
2 molecules.