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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*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.026 -0.434
CaCl calcium monochloride rClCa 2.437 2.566 0.129
CH3CH2O Ethoxy radical rCC 1.521 1.392 -0.129
CaH Calcium monohydride rHCa 2.003 2.126 0.124
CO Carbon monoxide rCO 1.128 1.224 0.096
O2+ diatomic oxygen cation rOO 1.116 1.203 0.086
C2 Carbon diatomic rCC 1.243 1.328 0.085
CuH Copper monohydride rHCu 1.463 1.386 -0.076
CuH Copper monohydride rHCu 1.463 1.386 -0.076
He2+ helium dimer cation rHeHe 1.081 1.154 0.073
SO Sulfur monoxide rSO 1.481 1.549 0.068
SO Sulfur monoxide rSO 1.481 1.549 0.068
B2 Boron diatomic rBB 1.590 1.523 -0.067
O2 Oxygen diatomic rOO 1.208 1.270 0.063
BrO Bromine monoxide rOBr 1.718 1.771 0.053
15 molecules.