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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 PBE1PBE/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.204 0.216
ICl Iodine monochloride rClI 2.321 2.488 0.167
SO2 Sulfur dioxide rSO 1.432 1.581 0.149
IBr Iodine monobromide rBrI 2.469 2.612 0.143
IF Iodine monofluoride rFI 1.910 2.010 0.100
BF Boron monofluoride rBF 1.267 1.345 0.078
AlF3 Aluminum trifluoride rAlF 1.630 1.684 0.054
7 molecules.