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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 BLYP/CEP-121G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.174 0.095
Cl2 Chlorine diatomic rClCl 1.988 2.082 0.094
SO2 Sulfur dioxide rSO 1.432 1.500 0.068
3 molecules.