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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-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.380 0.301
Cl2 Chlorine diatomic rClCl 1.988 2.174 0.186
SO2 Sulfur dioxide rSO 1.432 1.614 0.182
ICl Iodine monochloride rClI 2.321 2.468 0.147
IBr Iodine monobromide rBrI 2.469 2.598 0.129
IF Iodine monofluoride rFI 1.910 2.007 0.097
LiH Lithium Hydride rLiH 1.595 1.674 0.079
BF Boron monofluoride rBF 1.267 1.333 0.067
AlF3 Aluminum trifluoride rAlF 1.630 1.695 0.065
O2 Oxygen diatomic rOO 1.208 1.260 0.052
10 molecules.