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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)/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CuCl Copper monochloride rCuCl 2.051 1.863 -0.188
CuF Copper monofluoride rCuF 1.745 1.590 -0.155
CaH Calcium monohydride rHCa 2.003 2.125 0.123
NaLi lithium sodium rLiNa 2.889 2.953 0.064
HCF Fluoromethylene rCH 1.138 1.086 -0.052
5 molecules.