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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/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
CuF Copper monofluoride rCuF 1.745 1.678 -0.067
NaLi lithium sodium rLiNa 2.889 2.953 0.064
HCF Fluoromethylene rCH 1.138 1.085 -0.053
4 molecules.