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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/LANL2DZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.226 0.238
Na2 Sodium diatomic rNaNa 3.079 3.293 0.214
O2 Oxygen diatomic rOO 1.208 1.297 0.090
BF Boron monofluoride rBF 1.267 1.354 0.087
F2 Fluorine diatomic rFF 1.412 1.480 0.068
NO Nitric oxide rNO 1.154 1.213 0.059
6 molecules.