Summary of the electron transport properties for the top 10 molecules identified through evolutionary optimisation of fitness functions F_A (1A–10A), F_B (1B–10B) and four azapentacenes proposed by Winkler and Houk¹⁵ (WH5A–WH7B): the number of structures with a lattice energy within 7 kJ mol⁻¹ of the global minimum in the CSP landscape; the global minimum, average and deviation of the mean electron mobility; the reorganisation energy for electron transport and solid-state electron affinities. Solid-state electron affinities were estimated from the gas phase isolated molecule calculations – see ESI†.