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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 B3LYPultrafine/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 9.852 5.962
Be2 Beryllium diatomic rBeBe 2.460 2.006 -0.454
Ne2+ Neon dimer cation rNeNe 1.765 1.867 0.102
Be2 Beryllium diatomic rBeBe 2.460 2.363 -0.097
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.116 0.086
B2 Boron diatomic rBB 1.590 1.518 -0.072
Cl2 Chlorine diatomic rClCl 1.988 2.052 0.064
SCl2 Sulfur dichloride rSCl 2.014 2.075 0.061
BN boron nitride rBN 1.325 1.265 -0.060
SCl sulfur monochloride rSCl 1.975 2.033 0.058
10 molecules.