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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)=FULL/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.815 1.845
Mg2 Magnesium diatomic rMgMg 3.891 5.728 1.838
Be2 Beryllium diatomic rBeBe 2.460 2.055 -0.405
K2 Potassium dimer rKK 3.905 4.170 0.265
CaH Calcium monohydride rHCa 2.003 2.170 0.167
Na2 Sodium diatomic rNaNa 3.079 3.230 0.151
NaK Sodium Potassium rNaK 3.589 3.689 0.100
CO Carbon monoxide rCO 1.128 1.212 0.083
Be2 Beryllium diatomic rBeBe 2.460 2.535 0.075
HClO4 perchloric acid rOCl 1.641 1.708 0.067
HClO4 perchloric acid rOCl 1.404 1.468 0.064
B2 Boron diatomic rBB 1.590 1.527 -0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.812 0.062
Cl2 Chlorine diatomic rClCl 1.988 2.049 0.062
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.091 0.061
SCl sulfur monochloride rSCl 1.975 2.035 0.060
GaCl3 Gallium trichloride rClGa 2.180 2.123 -0.057
SO2F2 Sulfuryl fluoride rFS 1.530 1.585 0.055
SCl2 Sulfur dichloride rSCl 2.014 2.067 0.053
BN boron nitride rBN 1.325 1.273 -0.052
H2SO4 Sulfuric acid rSO 1.574 1.625 0.051
21 molecules.