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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 CCSD(T)=FULL/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
I2 Iodine diatomic rII 2.665 2.746 0.081
IBr Iodine monobromide rBrI 2.469 2.533 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
3 molecules.