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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/aug-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 1.013 -0.376
HNCS Isothiocyanic acid rCS 1.567 1.197 -0.370
HNCS Isothiocyanic acid rCN 1.207 1.574 0.367
CH3SO2NH2 methanesulfonamide rCN 1.207 1.661 0.454
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
Ar2 Argon dimer rArAr 3.758 3.886 0.128
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
Be2 Beryllium diatomic rBeBe 2.460 4.378 1.918
AlP Aluminum monophosphide rAlP 2.220 2.089 -0.131
Mg2 Magnesium diatomic rMgMg 3.891 4.479 0.589
12 molecules.