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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 M06-2X/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
HNCS Isothiocyanic acid rCN 1.207 1.582 0.375
HNCS Isothiocyanic acid rCS 1.567 1.203 -0.363
CH3SO2NH2 methanesulfonamide rCN 1.207 1.692 0.485
GaP Gallium monophosphide rPGa 2.450 2.247 -0.203
Ne2 Neon dimer rNeNe 3.100 2.649 -0.451
Ar2 Argon dimer rArAr 3.758 3.941 0.183
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.299 0.259
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.096 -0.144
Be2 Beryllium diatomic rBeBe 2.460 2.769 0.309
AlP Aluminum monophosphide rAlP 2.220 2.106 -0.114
Na2 Sodium diatomic rNaNa 3.079 2.964 -0.115
Mg2 Magnesium diatomic rMgMg 3.891 3.788 -0.102
14 molecules.