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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 HSEh1PBE/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCS 1.567 1.197 -0.369
HNCS Isothiocyanic acid rCN 1.207 1.564 0.357
He2+ helium dimer cation rHeHe 1.081 1.132 0.052
C3H5 Allyl radical rCC 1.428 1.378 -0.050
4 molecules.