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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/6-31G(2df,p)

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 1.017 -0.372
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.672 0.308
HNCS Isothiocyanic acid rCS 1.567 1.192 -0.375
HNCS Isothiocyanic acid rCN 1.207 1.572 0.365
CH3SO2NH2 methanesulfonamide rCN 1.207 1.659 0.453
PF3 Phosphorus trifluoride rFP 1.561 1.668 0.107
NaK Sodium Potassium rNaK 3.589 3.387 -0.202
GaP Gallium monophosphide rPGa 2.450 2.223 -0.227
Ne2 Neon dimer rNeNe 3.100 2.505 -0.595
Ar2 Argon dimer rArAr 3.758 3.981 0.223
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.265 0.225
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.073 -0.167
Be2 Beryllium diatomic rBeBe 2.460 2.731 0.271
CaS Calcium sulfide rSCa 2.318 2.433 0.115
AlP Aluminum monophosphide rAlP 2.220 2.086 -0.134
Na2 Sodium diatomic rNaNa 3.079 2.926 -0.153
Mg2 Magnesium diatomic rMgMg 3.891 3.749 -0.142
18 molecules.