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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 ROHF/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
CH3CH2O Ethoxy radical rCC 1.521 1.382 -0.139
Ne2+ Neon dimer cation rNeNe 1.765 1.691 -0.074
BC boron monocarbide rBC 1.491 1.430 -0.062
O2+ diatomic oxygen cation rOO 1.116 1.061 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
SO Sulfur monoxide rOS 1.500 1.445 -0.056
CO Carbon monoxide rCO 1.128 1.180 0.052
8 molecules.