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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 PBEPBEultrafine/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.029 -0.360
HNCS Isothiocyanic acid rCN 1.207 1.589 0.382
HNCS Isothiocyanic acid rCS 1.567 1.223 -0.344
CH3SO2NH2 methanesulfonamide rCN 1.207 1.738 0.531
F2SO Thionyl Fluoride rFS 1.585 1.689 0.103
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
Ne2+ Neon dimer cation rNeNe 1.765 1.916 0.151
ClOOCl Dichlorine dioxide rOCl 1.704 1.936 0.232
ClOOCl Dichlorine dioxide rOO 1.426 1.256 -0.170
Ar2 Argon dimer rArAr 3.758 3.997 0.239
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.320 0.280
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.119 -0.121
FSN Thiazyl fluoride rFS 1.643 1.764 0.121
AlP Aluminum monophosphide rAlP 2.220 2.109 -0.111
Mg2 Magnesium diatomic rMgMg 3.891 3.499 -0.392
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.736 0.133
17 molecules.