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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 mPW1PW91/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.011 -0.383
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 1.567 0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.667 0.460
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
Ne2 Neon dimer rNeNe 3.100 3.292 0.192
Ar2 Argon dimer rArAr 3.758 4.466 0.708
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
Mg2 Magnesium diatomic rMgMg 3.891 3.600 -0.291
12 molecules.