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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)/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
Na2 Sodium diatomic rNaNa 3.079 3.177 0.099
Mg2 Magnesium diatomic rMgMg 3.891 3.977 0.087
CO Carbon monoxide rCO 1.128 1.205 0.077
C2 Carbon diatomic rCC 1.243 1.315 0.073
B2 Boron diatomic rBB 1.590 1.523 -0.068
B2 Boron diatomic rBB 1.590 1.523 -0.067
NaLi lithium sodium rLiNa 2.889 2.949 0.060
BN boron nitride rBN 1.325 1.270 -0.055
Ne2+ Neon dimer cation rNeNe 1.765 1.712 -0.053
GaO Gallium monoxide rOGa 1.743 1.692 -0.051
11 molecules.