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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 PBEPBEultrafine/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ne2+ Neon dimer cation rNeNe 1.765 1.878 0.113
B2 Boron diatomic rBB 1.590 1.647 0.057
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.054
B2 Boron diatomic rBB 1.590 1.538 -0.052
SO2 Sulfur dioxide rSO 1.432 1.483 0.051
5 molecules.