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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 PBE1PBE/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 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
HNCS Isothiocyanic acid rCS 1.567 1.200 -0.367
HNCS Isothiocyanic acid rCN 1.207 1.567 0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.661 0.454
GaP Gallium monophosphide rPGa 2.450 2.212 -0.238
Ar2 Argon dimer rArAr 3.758 3.885 0.127
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.270 0.230
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.078 -0.162
AlP Aluminum monophosphide rAlP 2.220 2.074 -0.146
K2 Potassium dimer rKK 3.905 4.012 0.107
Mg2 Magnesium diatomic rMgMg 3.891 3.562 -0.329
CaC Calcium monocarbide rCCa 2.302 2.414 0.112
13 molecules.