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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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.879 -1.104
Ne2+ Neon dimer cation rNeNe 1.765 1.914 0.149
B2 Boron diatomic rBB 1.590 1.651 0.061
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
SO2 Sulfur dioxide rSO 1.432 1.485 0.052
B2 Boron diatomic rBB 1.590 1.539 -0.051
6 molecules.