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 B3LYPultrafine/CEP-121G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.937 -1.046
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
Cl2 Chlorine diatomic rClCl 1.988 2.049 0.061
3 molecules.