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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 SVWN/aug-cc-pVTZ

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 1.027 -0.362
HNCS Isothiocyanic acid rCS 1.567 1.201 -0.366
HNCS Isothiocyanic acid rCN 1.207 1.564 0.358
CH3SO2NH2 methanesulfonamide rCN 1.207 1.662 0.455
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
ClOOCl Dichlorine dioxide rOO 1.426 1.276 -0.150
ClOOCl Dichlorine dioxide rOCl 1.704 1.816 0.111
Ar2 Argon dimer rArAr 3.758 3.391 -0.367
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.254 0.214
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.072 -0.168
AlP Aluminum monophosphide rAlP 2.220 2.066 -0.154
Na2 Sodium diatomic rNaNa 3.079 2.967 -0.112
Mg2 Magnesium diatomic rMgMg 3.891 3.373 -0.518
14 molecules.