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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 SVWN/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.204 0.217
SO2 Sulfur dioxide rSO 1.432 1.596 0.164
Na2 Sodium diatomic rNaNa 3.079 2.980 -0.099
BF Boron monofluoride rBF 1.267 1.340 0.073
O2 Oxygen diatomic rOO 1.208 1.270 0.062
HCl Hydrogen chloride rHCl 1.275 1.328 0.054
6 molecules.