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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)/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HClO4 perchloric acid rHO 0.980 3.232 2.252
HClO4 perchloric acid rOCl 1.414 1.704 0.290
HClO4 perchloric acid rOCl 1.641 1.443 -0.198
Na2 Sodium diatomic rNaNa 3.079 3.165 0.086
Cl2 Chlorine diatomic rClCl 1.988 2.053 0.065
NaLi lithium sodium rLiNa 2.889 2.941 0.052
HClO4 perchloric acid rOCl 1.404 1.455 0.051
7 molecules.