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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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.201 0.213
Na2 Sodium diatomic rNaNa 3.079 3.272 0.193
IBr Iodine monobromide rBrI 2.469 2.648 0.179
SO2 Sulfur dioxide rSO 1.432 1.599 0.167
ICl Iodine monochloride rClI 2.321 2.487 0.166
IF Iodine monofluoride rFI 1.910 1.997 0.087
BF Boron monofluoride rBF 1.267 1.344 0.077
AlF3 Aluminum trifluoride rAlF 1.630 1.686 0.056
8 molecules.