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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.346 0.916
Na2 Sodium diatomic rNaNa 3.079 3.205 0.126
AlN Aluminum nitride rNAl 1.786 1.851 0.065
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.357 -0.050
4 molecules.