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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)/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.048 0.060
C2H2 Acetylene rCC 1.203 1.256 0.053
SO2 Sulfur dioxide rSO 1.432 1.483 0.051
N2 Nitrogen diatomic rNN 1.098 1.148 0.050
4 molecules.