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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 QCISD(T)=FULL/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
B2 Boron diatomic rBB 1.590 1.529 -0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
Cl2 Chlorine diatomic rClCl 1.988 2.038 0.051
3 molecules.