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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 B97D3/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 1.222 -0.344
CH3SO2NH2 methanesulfonamide rCN 1.207 1.743 0.537
He2+ helium dimer cation rHeHe 1.081 1.187 0.107
FSN Thiazyl fluoride rFS 1.643 1.749 0.106
5 molecules.