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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 PBE1PBE/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.199 0.211
Na2 Sodium diatomic rNaNa 3.079 3.279 0.200
IBr Iodine monobromide rBrI 2.469 2.646 0.177
SO2 Sulfur dioxide rSO 1.432 1.599 0.167
BF Boron monofluoride rBF 1.267 1.345 0.078
AlF3 Aluminum trifluoride rAlF 1.630 1.687 0.057
6 molecules.