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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 MP3=FULL/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.587 0.380
HNCS Isothiocyanic acid rCS 1.567 1.211 -0.355
CH3SO2NH2 methanesulfonamide rCN 1.207 1.697 0.490
GaP Gallium monophosphide rPGa 2.450 2.271 -0.179
Ar2 Argon dimer rArAr 3.758 4.016 0.258
5 molecules.