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 B2PLYP=FULL/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
B2 Boron diatomic rBB 1.590 1.519 -0.071
Be2 Beryllium diatomic rBeBe 2.460 2.516 0.056
2 molecules.