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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.559 0.099
AlCl Aluminum monochloride rAlCl 2.130 2.205 0.074
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.093 0.063
B2 Boron diatomic rBB 1.590 1.653 0.063
B2 Boron diatomic rBB 1.590 1.535 -0.055
Cl2 Chlorine diatomic rClCl 1.988 2.042 0.054
SF5Cl sulfur chloropentafluoride rFS 1.576 1.627 0.051
7 molecules.