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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 B3LYPultrafine/6-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.611 0.179
Cl2 Chlorine diatomic rClCl 1.988 2.204 0.216
2 molecules.