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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 PBEPBE/Sadlej_pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.494 0.062
C6H5F Fluorobenzene rCF 1.354 1.292 -0.062
2 molecules.