Assessment of the SCAN Functional\nfor Spin-State Energies\nin Spin-Crossover Systems

Abstract

The\nstrongly constrained and appropriately normed (SCAN) functional\nhas been tested toward the calculation of spin-state energy differences\nin a data set of 20 spin-crossover (SCO) systems, ranging from d⁴ to d⁷. Results show that the SCAN functional is\nable to correctly predict the low-spin state as the ground state for\nall systems, and the energy window provided by the calculations falls\nin the approximate range of energies that will allow for SCO to occur.\nMoreover, the SCAN functional can be used in periodic boundary condition\ncalculations, accounting for the effect of collective crystal vibrations\nand counterions in the thermochemistry of the spin transition. Our\nresults validate this functional as a potential method for <i>in silico</i> screening of new SCO systems at both, molecular\nand crystal-packed levels.