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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 CISD/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CuCl Copper monochloride rCuCl 2.051 2.110 0.059
Cu2 Copper dimer rCuCu 2.220 2.273 0.053
CaCl calcium monochloride rClCa 2.437 2.490 0.053
3 molecules.