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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 B2PLYP=FULLultrafine/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.578 0.371
HNCS Isothiocyanic acid rCS 1.567 1.206 -0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.684 0.477
GaP Gallium monophosphide rPGa 2.450 2.242 -0.208
ClOOCl Dichlorine dioxide rOCl 1.704 1.839 0.135
ClOOCl Dichlorine dioxide rOO 1.426 1.311 -0.115
Ar2 Argon dimer rArAr 3.758 5.661 1.903
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.708 0.105
8 molecules.