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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 MP4/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.160 0.081
NaLi lithium sodium rLiNa 2.889 2.961 0.072
SO2 Sulfur dioxide rSO 1.432 1.498 0.066
Si2 Silicon diatomic rSiSi 2.246 2.183 -0.063
Cl2 Chlorine diatomic rClCl 1.988 2.039 0.051
5 molecules.