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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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.230 0.242
Na2 Sodium diatomic rNaNa 3.079 3.289 0.210
IBr Iodine monobromide rBrI 2.469 2.676 0.207
SO2 Sulfur dioxide rSO 1.432 1.636 0.204
ICl Iodine monochloride rClI 2.321 2.516 0.196
IF Iodine monofluoride rFI 1.910 2.032 0.122
BF Boron monofluoride rBF 1.267 1.358 0.092
O2 Oxygen diatomic rOO 1.208 1.287 0.080
AlF3 Aluminum trifluoride rAlF 1.630 1.702 0.072
F2 Fluorine diatomic rFF 1.412 1.479 0.067
NO Nitric oxide rNO 1.154 1.214 0.060
BF3 Borane, trifluoro- rBF 1.307 1.363 0.056
CO Carbon monoxide rCO 1.128 1.179 0.051
13 molecules.