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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(TQ)/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.065 0.077
B2 Boron diatomic rBB 1.590 1.663 0.073
SO2 Sulfur dioxide rSO 1.432 1.494 0.062
3 molecules.