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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)/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2 Carbon diatomic rCC 1.243 1.327 0.084
Be2 Beryllium diatomic rBeBe 2.460 2.534 0.074
Ne2+ Neon dimer cation rNeNe 1.765 1.711 -0.054
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
4 molecules.