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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/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.567 0.107
B2 Boron diatomic rBB 1.590 1.651 0.061
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.091 0.061
AlCl Aluminum monochloride rAlCl 2.130 2.188 0.058
B2 Boron diatomic rBB 1.590 1.536 -0.054
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
6 molecules.