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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 QCISD(T)=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 1.597 0.390
HNCS Isothiocyanic acid rCS 1.567 1.227 -0.339
CH3SO2NH2 methanesulfonamide rCN 1.207 1.718 0.512
GaP Gallium monophosphide rPGa 2.450 2.283 -0.167
Ar2 Argon dimer rArAr 3.758 3.969 0.211
FSN Thiazyl fluoride rFS 1.643 1.748 0.105
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.707 0.104
7 molecules.