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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 LSDA/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.033 -0.356
CaO Calcium monoxide rOCa 1.822 2.006 0.184
CuO Copper Monoxide rCuO 1.724 1.596 -0.129
CH3SO2NH2 methanesulfonamide rCN 1.207 1.679 0.472
CuCl Copper monochloride rCuCl 2.051 1.946 -0.105
He2+ helium dimer cation rHeHe 1.081 1.245 0.165
NaK Sodium Potassium rNaK 3.589 3.405 -0.184
GaP Gallium monophosphide rPGa 2.110 2.397 0.287
GaP Gallium monophosphide rPGa 2.450 2.189 -0.261
Ne2 Neon dimer rNeNe 3.100 2.341 -0.759
ClOOCl Dichlorine dioxide rOO 1.426 1.260 -0.166
ClOOCl Dichlorine dioxide rOCl 1.704 1.868 0.164
Ar2 Argon dimer rArAr 3.758 3.402 -0.356
CuF Copper monofluoride rCuF 1.745 1.627 -0.118
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.256 0.216
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
CaH Calcium monohydride rCaH 2.003 2.117 0.114
CaS Calcium sulfide rSCa 2.318 2.452 0.134
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
Na2 Sodium diatomic rNaNa 3.079 2.970 -0.109
Mg2 Magnesium diatomic rMgMg 3.891 3.381 -0.510
Al2 Aluminum diatomic rAlAl 2.701 2.466 -0.235
ONNO NO dimer rNN 2.236 1.859 -0.377
24 molecules.