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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 MP2/Sadlej_pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
S2 Sulfur diatomic rSS 1.889 1.957 0.068
SO2 Sulfur dioxide rSO 1.432 1.495 0.063
SO2 Sulfur dioxide rSO 1.432 1.495 0.063
C6H5F Fluorobenzene rCF 1.354 1.294 -0.060
NaLi lithium sodium rLiNa 2.889 2.945 0.056
NaLi lithium sodium rLiNa 2.889 2.945 0.056
Cl2 Chlorine diatomic rClCl 1.988 2.041 0.053
7 molecules.