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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(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
CaO Calcium monoxide rOCa 1.822 1.932 0.110
CuO Copper Monoxide rCuO 1.724 1.593 -0.132
CH3SO2NH2 methanesulfonamide rCN 1.207 1.655 0.448
CuCl Copper monochloride rCuCl 2.051 1.902 -0.149
NaK Sodium Potassium rNaK 3.589 3.386 -0.203
GaP Gallium monophosphide rPGa 2.110 2.402 0.292
GaP Gallium monophosphide rPGa 2.450 2.185 -0.265
Ne2 Neon dimer rNeNe 3.100 2.312 -0.788
Na2Cl2 Disodium dichloride rNaCl 2.584 2.478 -0.106
ClOOCl Dichlorine dioxide rOO 1.426 1.266 -0.160
ClOOCl Dichlorine dioxide rOCl 1.704 1.824 0.120
Ar2 Argon dimer rArAr 3.758 3.363 -0.395
CuF Copper monofluoride rCuF 1.745 1.619 -0.126
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.248 0.208
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.065 -0.175
AlP Aluminum monophosphide rAlP 2.220 2.062 -0.158
Na2 Sodium diatomic rNaNa 3.079 2.899 -0.180
Mg2 Magnesium diatomic rMgMg 3.891 3.355 -0.535
Al2 Aluminum diatomic rAlAl 2.701 2.453 -0.248
ONNO NO dimer rNN 2.236 1.852 -0.385
ZnCN Zinc monocyanide rCZn 1.950 1.828 -0.121
23 molecules.