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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 CCSD/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CuO Copper Monoxide rCuO 1.724 1.601 -0.124
CuF Copper monofluoride rCuF 1.745 1.672 -0.073
NaLi lithium sodium rLiNa 2.889 2.950 0.061
CuCl Copper monochloride rCuCl 2.051 1.995 -0.056
4 molecules.