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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 BLYP/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.584 0.377
HNCS Isothiocyanic acid rCS 1.567 1.213 -0.353
CH3SO2NH2 methanesulfonamide rCN 1.207 1.725 0.518
He2+ helium dimer cation rHeHe 1.081 1.184 0.104
GaP Gallium monophosphide rPGa 2.450 2.281 -0.169
ClOOCl Dichlorine dioxide rOCl 1.704 1.936 0.232
ClOOCl Dichlorine dioxide rOO 1.426 1.280 -0.146
Ar2 Argon dimer rArAr 3.758 6.318 2.560
FSN Thiazyl fluoride rFS 1.643 1.745 0.102
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.723 0.120
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.815 0.102
11 molecules.