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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 CCD/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
HNCS Isothiocyanic acid rCS 1.567 1.196 -0.370
HNCS Isothiocyanic acid rCN 1.207 1.574 0.367
CH3SO2NH2 methanesulfonamide rCN 1.207 1.661 0.454
N2O3 Dinitrogen trioxide rNN 1.864 1.715 -0.149
GaP Gallium monophosphide rPGa 2.450 2.235 -0.215
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
Ar2 Argon dimer rArAr 3.758 4.129 0.371
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
Be2 Beryllium diatomic rBeBe 2.460 4.589 2.129
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
Mg2 Magnesium diatomic rMgMg 3.891 4.511 0.620
14 molecules.