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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/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
HNCS Isothiocyanic acid rCS 1.567 1.198 -0.368
HNCS Isothiocyanic acid rCN 1.207 1.572 0.365
CH3SO2NH2 methanesulfonamide rCN 1.207 1.675 0.468
He2+ helium dimer cation rHeHe 1.081 1.182 0.101
LiK Lithium Potassium rLiK 3.270 3.385 0.115
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
Ne2 Neon dimer rNeNe 3.100 2.662 -0.438
ClOOCl Dichlorine dioxide rOO 1.426 1.300 -0.126
Ar2 Argon dimer rArAr 3.758 4.009 0.251
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
AlP Aluminum monophosphide rAlP 2.220 2.073 -0.147
K2 Potassium dimer rKK 3.905 4.014 0.109
Mg2 Magnesium diatomic rMgMg 3.891 3.576 -0.315
16 molecules.