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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-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.393 0.314
Cl2 Chlorine diatomic rClCl 1.988 2.084 0.096
SO2 Sulfur dioxide rSO 1.432 1.501 0.069
LiH Lithium Hydride rLiH 1.595 1.648 0.053
O2 Oxygen diatomic rOO 1.208 1.258 0.050
5 molecules.