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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 PBE1PBE/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
HNCS Isothiocyanic acid rCN 1.207 1.578 0.372
HNCS Isothiocyanic acid rCS 1.567 1.208 -0.358
CH3SO2NH2 methanesulfonamide rCN 1.207 1.696 0.490
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
ClOOCl Dichlorine dioxide rOO 1.426 1.306 -0.120
Ar2 Argon dimer rArAr 3.758 3.875 0.117
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.302 0.262
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.102 -0.138
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.314
12 molecules.