[b] The theoretical values were calculated by Gaussian 16: B3LYP-D3BJ/6-311+G** level with SDD/SDD-ECP on Au and 6-311G** on I. See also Table for results obtained at the PBE0-D3/def2TZVPP level of theory. These results show the same trend, but overestimate the binding energies even more. from [(bipy)Au II X] + to [(bipy)Au I ] + (Figure , Table ). Note that the gold(III) iodine complexes easily undergo a disproportionation reaction. Therefore, we had to prepare the [(bipy)AuI2] + complexes in situ by the Finkelstein reaction from the corresponding chloride complex and sodium iodide.