return to home page

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-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.481 2.021
Mg2 Magnesium diatomic rMgMg 3.891 4.444 0.554
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
Na2 Sodium diatomic rNaNa 3.079 3.177 0.099
GaCl3 Gallium trichloride rClGa 2.180 2.099 -0.081
B2 Boron diatomic rBB 1.590 1.518 -0.072
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
BN boron nitride rBN 1.325 1.273 -0.052
8 molecules.