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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/6-311G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
H2ONH3 Water Ammonia Dimer rNH 2.983 1.771 -1.212
HNCS Isothiocyanic acid rCS 1.567 1.201 -0.366
HNCS Isothiocyanic acid rCN 1.207 1.569 0.362
CH3SO2NH2 methanesulfonamide rCN 1.207 1.670 0.463
NaK Sodium Potassium rNaK 3.589 3.394 -0.195
GaP Gallium monophosphide rPGa 2.110 2.410 0.300
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
ClOOCl Dichlorine dioxide rOCl 1.704 1.920 0.215
ClOOCl Dichlorine dioxide rOO 1.426 1.232 -0.194
Ar2 Argon dimer rArAr 3.758 3.423 -0.335
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.250 0.210
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.066 -0.174
AlP Aluminum monophosphide rAlP 2.220 2.063 -0.157
Mg2 Magnesium diatomic rMgMg 3.891 3.377 -0.513
16 molecules.