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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/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.014 -0.380
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
HNCS Isothiocyanic acid rCS 1.567 1.192 -0.375
HNCS Isothiocyanic acid rCN 1.207 1.575 0.369
CH3SO2NH2 methanesulfonamide rCN 1.207 1.673 0.467
NaK Sodium Potassium rNaK 3.589 3.389 -0.200
GaP Gallium monophosphide rPGa 2.450 2.245 -0.205
Ne2 Neon dimer rNeNe 3.100 2.693 -0.407
Ar2 Argon dimer rArAr 3.758 4.096 0.338
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.263 0.223
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.070 -0.170
Be2 Beryllium diatomic rBeBe 2.460 2.747 0.287
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
Na2 Sodium diatomic rNaNa 3.079 2.952 -0.127
Mg2 Magnesium diatomic rMgMg 3.891 3.785 -0.105
15 molecules.