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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 MP2=FULL/CEP-121G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.185 0.106
SO2 Sulfur dioxide rSO 1.432 1.493 0.061
O2 Oxygen diatomic rOO 1.208 1.259 0.051
3 molecules.