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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 ROMP2/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
CaH Calcium monohydride rHCa 2.003 2.158 0.156
CO Carbon monoxide rCO 1.128 1.212 0.084
SO Sulfur monoxide rSO 1.481 1.547 0.066
SO Sulfur monoxide rSO 1.481 1.547 0.066
O2+ diatomic oxygen cation rOO 1.116 1.176 0.060
6 molecules.