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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 B2PLYP=FULL/6-31G**

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 rCN 1.207 1.579 0.372
HNCS Isothiocyanic acid rCS 1.567 1.211 -0.355
CH3SO2NH2 methanesulfonamide rCN 1.207 1.689 0.482
CaBr Calcium monobromide rCaBr 2.594 2.699 0.105
GaP Gallium monophosphide rPGa 2.450 2.230 -0.220
Ar2 Argon dimer rArAr 3.758 4.139 0.381
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.084 -0.156
CaS Calcium sulfide rSCa 2.318 2.498 0.181
AlP Aluminum monophosphide rAlP 2.220 2.083 -0.137
CaC Calcium monocarbide rCCa 2.302 2.416 0.114
13 molecules.