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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 M06-2X/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.193 0.205
ICl Iodine monochloride rClI 2.321 2.481 0.160
IBr Iodine monobromide rBrI 2.469 2.612 0.143
SO2 Sulfur dioxide rSO 1.432 1.567 0.135
Na2 Sodium diatomic rNaNa 3.079 2.953 -0.126
IF Iodine monofluoride rFI 1.910 1.995 0.085
BF Boron monofluoride rBF 1.267 1.346 0.079
7 molecules.