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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 B3LYPultrafine/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.619 0.186
Cl2 Chlorine diatomic rClCl 1.988 2.119 0.131
Na2 Sodium diatomic rNaNa 3.079 2.388 -0.691
3 molecules.