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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 HSEh1PBE/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 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
HNCS Isothiocyanic acid rCS 1.567 1.199 -0.367
HNCS Isothiocyanic acid rCN 1.207 1.568 0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.662 0.455
LiK Lithium Potassium rLiK 3.270 3.382 0.112
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
Ne2 Neon dimer rNeNe 3.100 2.484 -0.616
Ar2 Argon dimer rArAr 3.758 3.876 0.118
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
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 4.016 0.111
Mg2 Magnesium diatomic rMgMg 3.891 3.552 -0.338
14 molecules.