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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.513 2.053
Mg2 Magnesium diatomic rMgMg 3.891 4.536 0.646
Be2 Beryllium diatomic rBeBe 2.460 2.026 -0.434
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
NaLi lithium sodium rLiNa 2.889 2.951 0.062
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.714 -0.051
9 molecules.