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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 MP4/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.159 0.080
NaLi lithium sodium rLiNa 2.889 2.958 0.069
SO2 Sulfur dioxide rSO 1.432 1.493 0.061
3 molecules.