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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 PBEPBEultrafine/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.143 -0.317
Mg2 Magnesium diatomic rMgMg 3.891 3.591 -0.299
Ne2+ Neon dimer cation rNeNe 1.765 1.972 0.207
Be2 Beryllium diatomic rBeBe 2.460 2.338 -0.122
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.124 0.094
SF5Cl sulfur chloropentafluoride rFS 1.576 1.640 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
SCl2 Sulfur dichloride rSCl 2.014 2.073 0.059
B2 Boron diatomic rBB 1.590 1.532 -0.058
SO2 Sulfur dioxide rSO 1.432 1.490 0.058
B2 Boron diatomic rBB 1.590 1.644 0.054
SCl sulfur monochloride rSCl 1.975 2.029 0.054
SO Sulfur monoxide rSO 1.481 1.534 0.053
SO Sulfur monoxide rSO 1.481 1.534 0.053
14 molecules.