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

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Si2 Silicon diatomic rSiSi 2.246 2.157 -0.089
C3H5 Allyl radical rCC 1.428 1.370 -0.058
2 molecules.