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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 B97D3/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.579 0.373
HNCS Isothiocyanic acid rCS 1.567 1.212 -0.354
CH3SO2NH2 methanesulfonamide rCN 1.207 1.713 0.506
He2+ helium dimer cation rHeHe 1.081 1.255 0.174
4 molecules.