A method to predict effective charge transfer (CT) in donor–acceptor (DA) co-crystals by comparing the frontier molecular orbital (HOMO and LUMO) energies of the DA couple is presented in this study. Using PM6 and HF/cc-pVTZ methods, theoretical results were compared with experimental data from chemical and electrochemical doping. The image illustrates a vacuum evaporation set-up with iodine as the acceptor. More information can be found in the Research Article by C. Fontanesi and co-workers (DOI: 10.1002/chem.202400519).
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