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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 MP4/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
BeO beryllium oxide rBeO 1.331 1.440 0.109
KOH Potassium hydroxide rOK 2.212 2.379 0.168
HNCS Isothiocyanic acid rCN 1.207 1.585 0.378
HNCS Isothiocyanic acid rCS 1.567 1.219 -0.347
KH Potassium hydride rKH 2.243 2.379 0.137
FNO2 Nitryl fluoride rNF 1.467 1.570 0.103
ScO Scandium monoxide rOSc 1.668 1.769 0.101
GaP Gallium monophosphide rPGa 2.450 2.238 -0.212
Ar2 Argon dimer rArAr 3.758 4.293 0.535
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.277 0.237
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.089 -0.151
CaH Calcium monohydride rCaH 2.003 2.165 0.163
FSN Thiazyl fluoride rFS 1.643 1.764 0.121
CaS Calcium sulfide rSCa 2.318 2.608 0.290
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
Na2 Sodium diatomic rNaNa 3.079 3.226 0.147
K2 Potassium dimer rKK 3.905 4.167 0.262
Mg2 Magnesium diatomic rMgMg 3.891 5.763 1.873
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.744 0.141
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.824 0.111
20 molecules.