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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 CID/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.158 0.079
CuCl Copper monochloride rCuCl 2.051 2.112 0.061
Cu2 Copper dimer rCuCu 2.220 2.277 0.057
CaCl calcium monochloride rClCa 2.437 2.489 0.053
4 molecules.