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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-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
B2 Boron diatomic rBB 1.590 1.517 -0.073
Be2 Beryllium diatomic rBeBe 2.460 2.399 -0.061
Ne2+ Neon dimer cation rNeNe 1.765 1.711 -0.054
3 molecules.