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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/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.582 0.376
HNCS Isothiocyanic acid rCS 1.567 1.213 -0.353
CH3SO2NH2 methanesulfonamide rCN 1.207 1.711 0.505
ClF3 Chlorine trifluoride rFCl 1.597 1.702 0.105
He2+ helium dimer cation rHeHe 1.081 1.242 0.162
GaP Gallium monophosphide rPGa 2.450 2.249 -0.201
Ne2+ Neon dimer cation rNeNe 1.765 1.936 0.171
ClOOCl Dichlorine dioxide rOCl 1.704 1.995 0.291
ClOOCl Dichlorine dioxide rOO 1.426 1.235 -0.191
Ar2 Argon dimer rArAr 3.758 3.978 0.220
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.742 0.139
12 molecules.