Activation: A Computational Exploration of CNC-Ligated Iron Catalysts (2025)

This dataset contains the computational data supporting the publication: Harnessing Nitrous Oxide for Sustainable Methane Activation: A Computational Exploration of CNC-Ligated Iron Catalysts (2025). The files include Gaussian input and output files, optimized geometries (XYZ format), transition state searches, frequency analyses, and orbital data associated with the catalytic pathways explored in the manuscript. A README file provides details on the computational methods (DFT functionals, basis sets, solvation model, and convergence criteria) and guidance for navigating the directory structure. The dataset is provided to ensure transparency, reproducibility, and accessibility of the computational results reported in the publication. Related Identifiers · DOI of published article: doi.org/10.3390/methane4010006 (Relation: Is Supplement To)