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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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.202 0.215
Na2 Sodium diatomic rNaNa 3.079 3.283 0.204
IBr Iodine monobromide rBrI 2.469 2.650 0.181
SO2 Sulfur dioxide rSO 1.432 1.601 0.169
ICl Iodine monochloride rClI 2.321 2.489 0.168
IF Iodine monofluoride rFI 1.910 1.999 0.089
BF Boron monofluoride rBF 1.267 1.345 0.078
AlF3 Aluminum trifluoride rAlF 1.630 1.687 0.057
8 molecules.