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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(T)/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Mg2 Magnesium diatomic rMgMg 3.891 5.777 1.887
H2SO4 Sulfuric acid rOH 0.970 2.815 1.845
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
Be2 Beryllium diatomic rBeBe 2.460 2.055 -0.405
K2 Potassium dimer rKK 3.905 4.191 0.286
CaH Calcium monohydride rHCa 2.003 2.175 0.173
Na2 Sodium diatomic rNaNa 3.079 3.242 0.164
NaK Sodium Potassium rNaK 3.589 3.708 0.119
Be2 Beryllium diatomic rBeBe 2.460 2.548 0.088
CO Carbon monoxide rCO 1.128 1.213 0.084
HClO4 perchloric acid rOCl 1.641 1.710 0.069
HClO4 perchloric acid rOCl 1.404 1.469 0.065
BeCl2 Beryllium chloride rBeCl 1.750 1.814 0.064
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.093 0.062
Cl2 Chlorine diatomic rClCl 1.988 2.050 0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
SCl sulfur monochloride rSCl 1.975 2.035 0.060
GaCl3 Gallium trichloride rClGa 2.180 2.122 -0.058
SO2F2 Sulfuryl fluoride rFS 1.530 1.586 0.056
SCl2 Sulfur dichloride rSCl 2.014 2.068 0.054
H2SO4 Sulfuric acid rSO 1.574 1.627 0.053
BN boron nitride rBN 1.325 1.275 -0.050
22 molecules.