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

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CuO Copper Monoxide rCuO 1.724 1.624 -0.100
CaH Calcium monohydride rHCa 2.003 2.101 0.098
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
CuF Copper monofluoride rCuF 1.745 1.664 -0.081
CuCl Copper monochloride rCuCl 2.051 1.983 -0.068
NaLi lithium sodium rLiNa 2.889 2.950 0.061
8 molecules.