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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 PBEPBE/CEP-121G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.186 0.107
SO2 Sulfur dioxide rSO 1.432 1.495 0.063
Cl2 Chlorine diatomic rClCl 1.988 2.049 0.061
3 molecules.