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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/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.015 -0.374
HNCS Isothiocyanic acid rCS 1.567 1.186 -0.380
HNCS Isothiocyanic acid rCN 1.207 1.578 0.371
CH3SO2NH2 methanesulfonamide rCN 1.207 1.682 0.475
CaBr Calcium monobromide rCaBr 2.594 2.780 0.187
NaK Sodium Potassium rNaK 3.589 3.414 -0.175
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
Ar2 Argon dimer rArAr 3.758 4.091 0.333
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.272 0.232
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.079 -0.161
CaH Calcium monohydride rCaH 2.003 2.167 0.165
CaS Calcium sulfide rSCa 2.318 2.558 0.240
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
Mg2 Magnesium diatomic rMgMg 3.891 4.200 0.310
CaC Calcium monocarbide rCCa 2.302 2.490 0.189
16 molecules.