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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 MP3=FULL/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.007 -0.387
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
HNCS Isothiocyanic acid rCS 1.567 1.190 -0.377
HNCS Isothiocyanic acid rCN 1.207 1.569 0.362
CH3SO2NH2 methanesulfonamide rCN 1.207 1.654 0.448
GaP Gallium monophosphide rPGa 2.450 2.213 -0.237
Ar2 Argon dimer rArAr 3.758 4.031 0.273
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
AlP Aluminum monophosphide rAlP 2.220 2.071 -0.149
Mg2 Magnesium diatomic rMgMg 3.891 3.759 -0.132
11 molecules.