Computational Data for the Methoxy Radical–Driven Oxidation of Dimethyl Sulfide and Related Methane Oxidation Pathways

This dataset contains Gaussian input and output files, optimized Cartesian coordinates, vibrational frequencies, thermochemical data tables, and intrinsic reaction coordinate (IRC) results for all transition states involved in the methoxy radical– and hydroxyl radical–driven oxidation of dimethyl sulfide (DMS). These data support the mechanistic and kinetic analysis presented in Computational Investigation of Methoxy Radical–Driven Oxidation of Dimethyl Sulfide: A Pathway Linked to Methane Oxidation (Prince et al., 2025).

How to Cite this Dataset
Prince, B. M., Vrinceanu, D., Harvey, M. C., Jensen, M. P., Zawadowicz, M., & Kuang, C. (2025). Computational Data for the Methoxy Radical–Driven Oxidation of Dimethyl Sulfide and Related Methane Oxidation Pathways [Data set]. Zenodo.  https://doi.org/16375956