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(T)/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
Al2 Aluminum diatomic rAlAl 2.701 2.969 0.268
Si2 Silicon diatomic rSiSi 2.246 2.086 -0.160
AlN Aluminum nitride rNAl 1.786 1.676 -0.110
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
BC boron monocarbide rBC 1.491 1.404 -0.087
Mg2 Magnesium diatomic rMgMg 3.891 3.975 0.085
CO Carbon monoxide rCO 1.128 1.205 0.077
C2 Carbon diatomic rCC 1.243 1.315 0.073
Ne2 Neon dimer rNeNe 3.100 3.167 0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
B2 Boron diatomic rBB 1.590 1.523 -0.067
NaLi lithium sodium rLiNa 2.889 2.950 0.061
BN boron nitride rBN 1.325 1.270 -0.055
BN boron nitride rBN 1.325 1.270 -0.055
Ne2+ Neon dimer cation rNeNe 1.765 1.712 -0.053
CaH Calcium monohydride rHCa 2.003 2.053 0.050
17 molecules.