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=FULL/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 2.234 -0.845
Be2 Beryllium diatomic rBeBe 2.460 1.999 -0.461
NaH sodium hydride rNaH 1.887 1.568 -0.319
Mg2 Magnesium diatomic rMgMg 3.891 4.111 0.220
Be2 Beryllium diatomic rBeBe 2.460 2.604 0.144
B2 Boron diatomic rBB 1.590 1.511 -0.079
GaO Gallium monoxide rOGa 1.743 1.683 -0.060
Ne2+ Neon dimer cation rNeNe 1.765 1.707 -0.058
GaH Gallium monohydride rHGa 1.663 1.606 -0.057
BN boron nitride rBN 1.325 1.269 -0.056
10 molecules.