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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(T)/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HClO4 perchloric acid rHO 0.980 3.228 2.248
HClO4 perchloric acid rOCl 1.414 1.700 0.286
HClO4 perchloric acid rOCl 1.641 1.441 -0.200
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
ClF Chlorine monofluoride rFCl 1.628 1.689 0.060
GeF+ Germanium monofluoride cation rFGe 1.665 1.718 0.052
NaLi lithium sodium rLiNa 2.889 2.941 0.052
8 molecules.