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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 CID/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H5NO3 Nitric acid, ethyl ester rCO 1.430 2.344 0.914
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.355 -0.052
AlN Aluminum nitride rNAl 1.786 1.837 0.051
3 molecules.