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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(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CuCl Copper monochloride rCuCl 2.051 1.892 -0.159
CuF Copper monofluoride rCuF 1.745 1.589 -0.156
CaH Calcium monohydride rHCa 2.003 2.101 0.099
CaH Calcium monohydride rHCa 2.003 2.101 0.098
CaCl calcium monochloride rClCa 2.437 2.526 0.090
Na2 Sodium diatomic rNaNa 3.079 3.168 0.089
NaLi lithium sodium rLiNa 2.889 2.950 0.061
7 molecules.