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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/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
HNCS Isothiocyanic acid rCS 1.567 1.198 -0.369
HNCS Isothiocyanic acid rCN 1.207 1.568 0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.667 0.460
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
Ar2 Argon dimer rArAr 3.758 3.998 0.240
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.083 -0.157
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
Mg2 Magnesium diatomic rMgMg 3.891 3.584 -0.306
11 molecules.