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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/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.011 -0.378
HNCS Isothiocyanic acid rCS 1.567 1.195 -0.371
HNCS Isothiocyanic acid rCN 1.207 1.572 0.365
CH3SO2NH2 methanesulfonamide rCN 1.207 1.661 0.454
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
Ar2 Argon dimer rArAr 3.758 4.103 0.345
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.280 0.240
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
Be2 Beryllium diatomic rBeBe 2.460 2.664 0.204
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
Mg2 Magnesium diatomic rMgMg 3.891 4.013 0.123
12 molecules.