Tzeli, D. Raugei, S. Xantheas, S.S., Quantitative Account of the Bonding Properties of a Rubredoxin Model Complex [Fe(SCH3)4]q, q = -2, -1, +2, +3, Journal of Chemical Theory and Computation, (17), 6080-6091, 2021, American Chemical Society, 1549-9618, 1549-9626