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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/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 0.981 -0.413
NH3NH3 Ammonia Dimer rCC 1.389 1.033 -0.356
HNCS Isothiocyanic acid rCS 1.567 1.194 -0.372
HNCS Isothiocyanic acid rCN 1.207 1.573 0.366
CH3SO2NH2 methanesulfonamide rCN 1.207 1.685 0.478
CaBr Calcium monobromide rCaBr 2.594 2.780 0.187
GaP Gallium monophosphide rPGa 2.450 2.240 -0.210
Ar2 Argon dimer rArAr 3.758 4.000 0.242
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.278 0.238
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
CaH Calcium monohydride rCaH 2.003 2.167 0.164
CaS Calcium sulfide rSCa 2.318 2.557 0.239
AlP Aluminum monophosphide rAlP 2.220 2.081 -0.139
K2 Potassium dimer rKK 3.905 4.013 0.108
Mg2 Magnesium diatomic rMgMg 3.891 3.743 -0.147
CaC Calcium monocarbide rCCa 2.302 2.491 0.190
16 molecules.