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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 mPW1PW91/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.206 0.218
SO2 Sulfur dioxide rSO 1.432 1.581 0.149
IBr Iodine monobromide rBrI 2.469 2.614 0.145
BF Boron monofluoride rBF 1.267 1.344 0.077
AlF3 Aluminum trifluoride rAlF 1.630 1.683 0.053
5 molecules.