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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 B3LYPultrafine/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.579 0.372
HNCS Isothiocyanic acid rCS 1.567 1.201 -0.366
CH3SO2NH2 methanesulfonamide rCN 1.207 1.693 0.486
He2+ helium dimer cation rHeHe 1.081 1.196 0.115
GaP Gallium monophosphide rPGa 2.450 2.262 -0.188
ClOOCl Dichlorine dioxide rOCl 1.704 1.857 0.152
ClOOCl Dichlorine dioxide rOO 1.426 1.295 -0.131
Ar2 Argon dimer rArAr 3.758 5.765 2.007
AlP Aluminum monophosphide rAlP 2.220 2.087 -0.133
9 molecules.