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The electrode potential of cyanidin was determined both by experimental   (cyclic voltammetry) and theoretical methods, at HF/6-311G(d) level of   theory. An isodesmic reaction scheme, involving 1,2-benzoquinone as reference   molecules, has been proposed for the computation of electrode potential of   cyanidin. The results of the ab initio computations are in reasonable   agreement with available experimental measurements; the differences between   experiment and theory are within the range of 0.02-0.05V. Geometric   parameters of the six more stable conformers of cyanidin are computed, as   well as properties like atomic charges and contribution to the HOMO (Highest   Occupied Molecular Orbital) energies of each hydroxyl group of the cyanidin

Theoretical determination of the redox electrode potential of cyanidin