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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 ROMP2/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.040 -0.420
CH3CH2O Ethoxy radical rCC 1.521 1.381 -0.140
C2 Carbon diatomic rCC 1.243 1.329 0.086
CO Carbon monoxide rCO 1.128 1.213 0.084
B2 Boron diatomic rBB 1.590 1.528 -0.062
GaO Gallium monoxide rOGa 1.743 1.800 0.057
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
Se2 Selenium diatomic rSeSe 2.166 2.219 0.053
GeF Germanium monofluoride rFGe 1.745 1.797 0.052
O2+ diatomic oxygen cation rOO 1.116 1.167 0.051
11 molecules.