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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.555 0.095
AlCl Aluminum monochloride rAlCl 2.130 2.203 0.073
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.092 0.062
B2 Boron diatomic rBB 1.590 1.652 0.062
B2 Boron diatomic rBB 1.590 1.535 -0.055
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
6 molecules.