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IV.D.7. (XVIII.A.2.)

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-121G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.206 0.218
BF Boron monofluoride rBF 1.267 1.336 0.070
N2 Nitrogen diatomic rNN 1.098 1.152 0.054
3 molecules.