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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 MP4=FULL/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.208 0.130
SO2 Sulfur dioxide rSO 1.432 1.502 0.070
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.059
3 molecules.