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IV.D.7. (XVIII.A.2.)

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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.212 0.224
Na2 Sodium diatomic rNaNa 3.079 3.295 0.216
IBr Iodine monobromide rBrI 2.469 2.660 0.191
SO2 Sulfur dioxide rSO 1.432 1.619 0.187
BF Boron monofluoride rBF 1.267 1.341 0.074
AlF3 Aluminum trifluoride rAlF 1.630 1.694 0.064
O2 Oxygen diatomic rOO 1.208 1.270 0.063
O2+ diatomic oxygen cation rOO 1.116 1.174 0.058
HCl Hydrogen chloride rHCl 1.275 1.331 0.056
9 molecules.