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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 B2PLYP/CEP-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.411 0.332
Cl2 Chlorine diatomic rClCl 1.988 2.204 0.216
O2 Oxygen diatomic rOO 1.208 1.300 0.093
LiH Lithium Hydride rLiH 1.595 1.671 0.076
BF Boron monofluoride rBF 1.267 1.342 0.075
NO Nitric oxide rNO 1.154 1.222 0.068
N2 Nitrogen diatomic rNN 1.098 1.164 0.066
F2 Fluorine diatomic rFF 1.412 1.468 0.056
CO Carbon monoxide rCO 1.128 1.184 0.056
9 molecules.