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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 ROMP2/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.031 -0.429
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
CaCl calcium monochloride rClCa 2.437 2.523 0.086
CO Carbon monoxide rCO 1.128 1.213 0.085
C2 Carbon diatomic rCC 1.243 1.324 0.081
CuH Copper monohydride rHCu 1.463 1.381 -0.081
CuH Copper monohydride rHCu 1.463 1.381 -0.081
CaH Calcium monohydride rHCa 2.003 2.083 0.081
B2 Boron diatomic rBB 1.590 1.522 -0.068
GaO Gallium monoxide rOGa 1.743 1.799 0.056
O2+ diatomic oxygen cation rOO 1.116 1.170 0.053
11 molecules.