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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 B3LYP/Sadlej_pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CO Carbon monoxide rCO 1.206 1.137 -0.069
CO Carbon monoxide rCO 1.206 1.137 -0.069
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
S2 Sulfur diatomic rSS 1.889 1.942 0.052
4 molecules.