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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/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.031 -0.429
Mg2 Magnesium diatomic rMgMg 3.891 3.554 -0.336
CaH Calcium monohydride rHCa 2.003 2.115 0.113
Ne2+ Neon dimer cation rNeNe 1.765 1.834 0.069
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.093 0.063
B2 Boron diatomic rBB 1.590 1.650 0.060
B2 Boron diatomic rBB 1.590 1.534 -0.056
7 molecules.