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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 CCSD(T)=FULL/cc-pV(D+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
S2+ sulfur dimer cation rSS 1.825 1.933 0.108
ClF Chlorine monofluoride rFCl 1.628 1.682 0.054
2 molecules.