Publication - Journal Article The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

https://doi.org/10.1021/acs.jctc.1c00830

Journal Article

Journal of Chemical Theory and Computation, vol. 18, iss. 2, pp. 687-702, 2022

Authors

Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young, Norm M. Tubman, Mikuláš Matoušek, Jiří Brabec, Libor Veis, Sotiris S. Xantheas, Wibe A. de Jong

Language English

Publication - Journal Article The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron–Sulfur Cubanes

DOI