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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)=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.327 -0.133
B2 Boron diatomic rBB 1.590 1.519 -0.071
Ne2+ Neon dimer cation rNeNe 1.765 1.714 -0.051
3 molecules.