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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 rOCl 1.641 1.704 0.063
NaLi lithium sodium rLiNa 2.889 2.941 0.052
HClO4 perchloric acid rOCl 1.404 1.455 0.051
3 molecules.