From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes

J. J. Wardzala, Y. Kim, R. Khurana, M. Mandal, M. Delferro, C. Liu, and L. Gagliardi, From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes, J. Am. Chem. Soc., 2026. DOI: 10.1021/jacs.6c05408