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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)/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
B2 Boron diatomic rBB 1.590 1.660 0.070
Cl2 Chlorine diatomic rClCl 1.988 2.057 0.069
SO2 Sulfur dioxide rSO 1.432 1.484 0.051
F2 Fluorine diatomic rFF 1.412 1.463 0.051
4 molecules.