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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/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.026 -0.434
Mg2 Magnesium diatomic rMgMg 3.891 3.551 -0.339
Ne2+ Neon dimer cation rNeNe 1.765 1.849 0.084
B2 Boron diatomic rBB 1.590 1.527 -0.063
B2 Boron diatomic rBB 1.590 1.647 0.057
BN boron nitride rBN 1.325 1.270 -0.055
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.083 0.053
7 molecules.