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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/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.165 0.086
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
NaLi lithium sodium rLiNa 2.889 2.940 0.051
3 molecules.