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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/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 3.359 -0.532
Be2 Beryllium diatomic rBeBe 2.460 2.036 -0.424
CaH Calcium monohydride rHCa 2.003 2.173 0.170
Be2 Beryllium diatomic rBeBe 2.460 2.579 0.119
O2+ diatomic oxygen cation rOO 1.116 1.209 0.092
B2 Boron diatomic rBB 1.590 1.666 0.076
SO Sulfur monoxide rSO 1.481 1.542 0.061
SO Sulfur monoxide rSO 1.481 1.542 0.061
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.053
9 molecules.