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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)/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HClO4 perchloric acid rHO 0.980 3.263 2.283
HClO4 perchloric acid rOCl 1.414 1.713 0.299
CuF Copper monofluoride rCuF 1.745 1.525 -0.220
HClO4 perchloric acid rOCl 1.641 1.460 -0.181
CaOH Calcium monohydroxide rOCa 1.976 2.116 0.140
CaCl calcium monochloride rClCa 2.437 2.574 0.138
CaF Calcuium monofluoride rFCa 1.967 2.098 0.131
CaH Calcium monohydride rHCa 2.003 2.125 0.122
CaH Calcium monohydride rHCa 2.003 2.125 0.122
Na2 Sodium diatomic rNaNa 3.079 3.166 0.087
NaLi lithium sodium rLiNa 2.889 2.956 0.067
HClO4 perchloric acid rOCl 1.404 1.471 0.067
CuH Copper monohydride rHCu 1.463 1.400 -0.062
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
LiBr Lithium Bromide rLiBr 2.170 2.223 0.052
HCF Fluoromethylene rCH 1.138 1.086 -0.052
16 molecules.