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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 CCSD(T)=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
Be2 Beryllium diatomic rBeBe 2.460 2.010 -0.450
Mg2 Magnesium diatomic rMgMg 3.891 3.697 -0.194
Be2 Beryllium diatomic rBeBe 2.460 2.343 -0.117
CO Carbon monoxide rCO 1.128 1.204 0.076
GaCl3 Gallium trichloride rClGa 2.180 2.106 -0.075
B2 Boron diatomic rBB 1.590 1.518 -0.072
BN boron nitride rBN 1.325 1.267 -0.058
Ne2 Neon dimer rNeNe 3.100 3.048 -0.052
Ne2+ Neon dimer cation rNeNe 1.765 1.713 -0.052
BeCl2 Beryllium chloride rBeCl 1.750 1.800 0.050
11 molecules.