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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 CCSD=FULL/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.847 2.387
Mg2 Magnesium diatomic rMgMg 3.891 5.794 1.903
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
Be2 Beryllium diatomic rBeBe 2.460 2.050 -0.410
K2 Potassium dimer rKK 3.905 4.166 0.261
CaH Calcium monohydride rHCa 2.003 2.168 0.166
Na2 Sodium diatomic rNaNa 3.079 3.229 0.150
B2 Boron diatomic rBB 1.590 1.523 -0.067
BeCl2 Beryllium chloride rBeCl 1.750 1.810 0.060
GaCl3 Gallium trichloride rClGa 2.180 2.121 -0.060
SCl sulfur monochloride rSCl 1.975 2.028 0.053
Cl2 Chlorine diatomic rClCl 1.988 2.039 0.051
12 molecules.