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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 CISD/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.341 0.911
Si2 Silicon diatomic rSiSi 2.246 2.161 -0.085
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.356 -0.051
3 molecules.