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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 QCISD(TQ)/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
O2 Oxygen diatomic rOO 1.208 1.333 0.126
F2 Fluorine diatomic rFF 1.412 1.498 0.086
NO Nitric oxide rNO 1.154 1.237 0.083
Cl2 Chlorine diatomic rClCl 1.988 2.047 0.059
BF Boron monofluoride rBF 1.267 1.318 0.051
5 molecules.