“…3 Despite a long history of studying intermolecular interactions, including those in crystalline CT complexes, a higher-accuracy numerical treatment, particularly based on energy decomposition analysis, has only recently been exploited as an option. 4,5 Tetrathiafulvalenes (TTFs) and 1,2,5-chalcogenadiazoles (chalcogen = S, Se, Te) belong to the most frequently exploited D 3,[6][7][8][9][10] and A [11][12][13][14][15][16][17] families, respectively. The electron-accepting ability of 1,2,5-chalcogenadiazoles is caused by positive electron affinity meaning that their radical anions (RAs) are thermodynamically more preferable than neutral molecules.…”