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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 B3LYP/6-311G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.018 -0.371
ZnS Zinc sulfide rSZn 2.046 2.174 0.127
HNCS Isothiocyanic acid rCN 1.207 1.578 0.372
HNCS Isothiocyanic acid rCS 1.567 1.201 -0.366
CH3SO2NH2 methanesulfonamide rCN 1.207 1.693 0.486
GaP Gallium monophosphide rPGa 2.450 2.262 -0.188
Ne2 Neon dimer rNeNe 3.100 2.650 -0.450
ClOOCl Dichlorine dioxide rOCl 1.704 1.854 0.150
ClOOCl Dichlorine dioxide rOO 1.426 1.296 -0.130
Ar2 Argon dimer rArAr 3.758 4.843 1.085
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.289 0.249
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.087 -0.153
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
14 molecules.