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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 B3LYPultrafine/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
B2 Boron diatomic rBB 1.590 1.524 -0.066
BN boron nitride rBN 1.325 1.271 -0.054
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
B2 Boron diatomic rBB 1.590 1.641 0.051
4 molecules.