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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 wB97X-D/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.577 0.371
HNCS Isothiocyanic acid rCS 1.567 1.201 -0.365
CH3SO2NH2 methanesulfonamide rCN 1.207 1.677 0.470
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
Ar2 Argon dimer rArAr 3.758 4.050 0.292
CaS Calcium sulfide rSCa 2.318 2.460 0.142
CaC Calcium monocarbide rCCa 2.302 2.407 0.106
7 molecules.