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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 HF/Sadlej_pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
F2 Fluorine diatomic rFF 1.412 1.332 -0.080
NaLi lithium sodium rLiNa 2.889 2.966 0.077
2 molecules.