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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/6-311G**

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 1.578 0.371
HNCS Isothiocyanic acid rCS 1.567 1.206 -0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.685 0.478
GaP Gallium monophosphide rPGa 2.450 2.252 -0.198
ClOOCl Dichlorine dioxide rOCl 1.704 1.839 0.134
ClOOCl Dichlorine dioxide rOO 1.426 1.311 -0.115
Ar2 Argon dimer rArAr 3.758 4.340 0.582
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.273 0.233
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.079 -0.161
AlP Aluminum monophosphide rAlP 2.220 2.078 -0.142
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.709 0.106
13 molecules.