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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-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
HNCS Isothiocyanic acid rCN 1.207 1.585 0.378
HNCS Isothiocyanic acid rCS 1.567 1.212 -0.355
CH3SO2NH2 methanesulfonamide rCN 1.207 1.695 0.488
GaP Gallium monophosphide rPGa 2.450 2.263 -0.187
Ar2 Argon dimer rArAr 3.758 4.167 0.409
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.311 0.271
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.105 -0.135
Be2 Beryllium diatomic rBeBe 2.460 2.761 0.301
AlP Aluminum monophosphide rAlP 2.220 2.099 -0.121
Na2 Sodium diatomic rNaNa 3.079 3.198 0.119
Mg2 Magnesium diatomic rMgMg 3.891 4.446 0.556
13 molecules.