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/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.535 0.075
B2 Boron diatomic rBB 1.590 1.524 -0.066
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.084 0.054
3 molecules.