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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 TPSSh/cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.038 -0.422
Mg2 Magnesium diatomic rMgMg 3.891 3.550 -0.341
Ne2+ Neon dimer cation rNeNe 1.765 1.863 0.098
B2 Boron diatomic rBB 1.590 1.661 0.071
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.098 0.068
AlCl Aluminum monochloride rAlCl 2.130 2.191 0.061
SF5Cl sulfur chloropentafluoride rFS 1.576 1.626 0.050
SO Sulfur monoxide rSO 1.481 1.531 0.050
SO Sulfur monoxide rSO 1.481 1.531 0.050
Cl2 Chlorine diatomic rClCl 1.988 2.038 0.050
10 molecules.