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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 mPW1PW91/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.374 0.295
Cl2 Chlorine diatomic rClCl 1.988 2.176 0.188
SO2 Sulfur dioxide rSO 1.432 1.614 0.182
ICl Iodine monochloride rClI 2.321 2.470 0.149
IBr Iodine monobromide rBrI 2.469 2.600 0.131
IF Iodine monofluoride rFI 1.910 2.007 0.098
LiH Lithium Hydride rLiH 1.595 1.671 0.076
BF Boron monofluoride rBF 1.267 1.332 0.066
AlF3 Aluminum trifluoride rAlF 1.630 1.694 0.064
O2 Oxygen diatomic rOO 1.208 1.260 0.053
10 molecules.