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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 LSDA/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.204 0.217
ICl Iodine monochloride rClI 2.321 2.497 0.176
SO2 Sulfur dioxide rSO 1.432 1.596 0.164
IBr Iodine monobromide rBrI 2.469 2.630 0.161
IF Iodine monofluoride rFI 1.910 2.018 0.109
Na2 Sodium diatomic rNaNa 3.079 2.980 -0.099
N2 Nitrogen diatomic rNN 1.213 1.138 -0.074
N2 Nitrogen diatomic rNN 1.213 1.138 -0.074
BF Boron monofluoride rBF 1.267 1.340 0.073
O2 Oxygen diatomic rOO 1.208 1.270 0.062
O2+ diatomic oxygen cation rOO 1.116 1.174 0.058
HCl Hydrogen chloride rHCl 1.275 1.328 0.054
12 molecules.