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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
CO Carbon monoxide rCO 1.206 1.131 -0.075
CO Carbon monoxide rCO 1.206 1.131 -0.075
Ne2 Neon dimer rNeNe 3.100 3.048 -0.052
4 molecules.