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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/LANL2DZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.584 0.152
Cl2 Chlorine diatomic rClCl 1.988 2.188 0.201
IBr Iodine monobromide rBrI 2.469 2.642 0.173
ICl Iodine monochloride rClI 2.321 2.477 0.156
Na2 Sodium diatomic rNaNa 3.079 3.288 0.209
5 molecules.