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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/CEP-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.175 0.187
SO2 Sulfur dioxide rSO 1.432 1.607 0.175
ICl Iodine monochloride rClI 2.321 2.467 0.147
IBr Iodine monobromide rBrI 2.469 2.598 0.129
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
IF Iodine monofluoride rFI 1.910 2.005 0.095
AlF3 Aluminum trifluoride rAlF 1.630 1.693 0.063
BF Boron monofluoride rBF 1.267 1.328 0.061
HCl Hydrogen chloride rHCl 1.275 1.328 0.053
9 molecules.