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

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Jacob J. Wardzala, Y. K. Kim, Rishu Khurana, Mukunda Mandal, Massimiliano Delferro, Cong Liu, Laura Gagliardi
DOI: 10.5281/zenodo.18993128
Cited by: 0

Abstract

Data associated with the work: "From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes." This includes converged CASSCF wave functions (CI vectors and orbitals), multireference and KS-DFT absolute energies, multireference diagnostics, electronic structure descriptors, and scripts implementing the workflow described in the manuscript.

Fields of Study & Subjects

Advanced Chemical Physics Studies Metal-Organic Frameworks: Synthesis and Applications Organometallic Complex Synthesis and Catalysis

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
13 March 2026
Language
EN
Document type
Dataset