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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

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.204 0.216
SO2 Sulfur dioxide rSO 1.432 1.611 0.179
BF Boron monofluoride rBF 1.267 1.324 0.057
F2 Fluorine diatomic rFF 1.412 1.467 0.055
AlF3 Aluminum trifluoride rAlF 1.630 1.684 0.054
5 molecules.