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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/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
Ne2+ Neon dimer cation rNeNe 1.765 1.893 0.128
Mg2 Magnesium diatomic rMgMg 3.891 3.763 -0.128
Be2 Beryllium diatomic rBeBe 2.460 2.342 -0.118
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.105 0.075
B2 Boron diatomic rBB 1.590 1.528 -0.062
B2 Boron diatomic rBB 1.590 1.647 0.057
BN boron nitride rBN 1.325 1.271 -0.054
Cl2 Chlorine diatomic rClCl 1.988 2.040 0.052
9 molecules.