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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/6-311G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
Mg2 Magnesium diatomic rMgMg 3.891 3.555 -0.335
Ne2+ Neon dimer cation rNeNe 1.765 1.881 0.116
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.104 0.073
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.650 0.060
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
BN boron nitride rBN 1.325 1.270 -0.055
SCl2 Sulfur dichloride rSCl 2.014 2.065 0.051
9 molecules.