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

MEJUTO-ZAERA, C., TZELI, D., WILLIAMS-YOUNG, D. B., TUBMAN, N., MATOUŠEK, M., BRABEC, J., VEIS, L., XANTHEAS, S., DE JONG, W. A. The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes. Journal of Chemical Theory and Computation. 2022, 18(2), 687-702. ISSN 1549-9618. E-ISSN 1549-9626. Dostupné z: doi: 10.1021/acs.jctc.1c00830.