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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(T)/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.413 0.334
LiH Lithium Hydride rLiH 1.595 1.675 0.080
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
SO2 Sulfur dioxide rSO 1.432 1.488 0.056
C2H2 Acetylene rCC 1.203 1.256 0.053
N2 Nitrogen diatomic rNN 1.098 1.148 0.050
6 molecules.