Accurate state energetics in spin-crossover systems using pure density functional theory

Dalton Trans., 2024, 53,11895-11902DOI: 10.1039/D4DT00975D, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Silvia Gómez-Coca, Eliseo RuizThe outstanding challenge of the calculation of the energy difference between different spin states is targeted with a new family of KTBM functionals.The content of this RSS Feed (c) The Royal Society of Chemistry