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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/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 1.028 -0.361
H2ONH3 Water Ammonia Dimer rNH 2.983 1.774 -1.209
HNCS Isothiocyanic acid rCS 1.567 1.201 -0.366
HNCS Isothiocyanic acid rCN 1.207 1.565 0.358
CH3SO2NH2 methanesulfonamide rCN 1.207 1.662 0.455
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
GaP Gallium monophosphide rPGa 2.110 2.311 0.201
ClOOCl Dichlorine dioxide rOO 1.426 1.271 -0.155
ClOOCl Dichlorine dioxide rOCl 1.704 1.824 0.119
Ar2 Argon dimer rArAr 3.758 3.393 -0.365
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.255 0.215
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 2.971 -0.107
Mg2 Magnesium diatomic rMgMg 3.891 3.371 -0.520
16 molecules.