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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 MP2/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
Si2 Silicon diatomic rSiSi 2.246 2.163 -0.083
LiO lithium oxide rLiO 1.688 1.613 -0.075
LiO lithium oxide rLiO 1.688 1.613 -0.075
C3H5 Allyl radical rCC 1.428 1.372 -0.056
5 molecules.