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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

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.583 0.151
Cl2 Chlorine diatomic rClCl 1.988 2.207 0.219
IBr Iodine monobromide rBrI 2.469 2.617 0.148
ICl Iodine monochloride rClI 2.321 2.492 0.171
IF Iodine monofluoride rFI 1.910 2.011 0.102
5 molecules.