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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 QCISD(T)/CEP-121G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.182 0.104
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
SO2 Sulfur dioxide rSO 1.432 1.486 0.054
3 molecules.