While these molecules thus purposely cover a diverse molecular and conformational space, we note that -as with any enumerated chemical dataset-unstable and reactive systems could be contained and synthesizability should be assessed separately. All chemoinformaticsrelated tasks were carried out using RDKit 2019.09.03. Reorganization energies. Reorganization energies were calculated for the lowest-energy conformer of each molecule. To determine this conformer, RDKit is first used to compute 2D coordinates for the molecular graph, while an initial 3D structural guess is obtained and relaxed at the GFN2-xTB level using the xTB program (v6.3.0). Conformational search is then carried out using the iterative meta-dynamics sampling and genetic crossover (iMTD-GC) approach, as implemented in the "Conformer-Rotamer Ensemble Sampling Tool" (CREST). Here, three different settings were compared as fully detailed in the results section.