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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 HSEh1PBE/SDD

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.207 0.219
ICl Iodine monochloride rClI 2.321 2.492 0.171
SO2 Sulfur dioxide rSO 1.432 1.583 0.151
IBr Iodine monobromide rBrI 2.469 2.617 0.148
IF Iodine monofluoride rFI 1.910 2.011 0.102
BF Boron monofluoride rBF 1.267 1.345 0.078
AlF3 Aluminum trifluoride rAlF 1.630 1.684 0.054
7 molecules.