Computational Data for the Methoxy Radical–Driven Oxidation of Dimethyl Sulfide and Related Methane Oxidation Pathways
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 DatasetPrince, 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
- Brookhaven National Laboratory United States
- Texas Southern University United States
Atmospheric chemistry, Methane oxidation, Methoxy radical (CH₃O), B3LYP-D3(BJ), Radical reactions, Dimethyl sulfide (DMS), Intrinsic reaction coordinate (IRC), (4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium Chloride, Thermochemistry, Kinetics, Computational Chemistry, Transition state theory (TST), (4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium Chloride/antagonists & inhibitors, CCSD(T), CBS-QB3, (4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium Chloride/antagonists & inhibitors, Quantum chemistry, Quantum Dots/chemistry, Hydroxyl radical (OH)
Atmospheric chemistry, Methane oxidation, Methoxy radical (CH₃O), B3LYP-D3(BJ), Radical reactions, Dimethyl sulfide (DMS), Intrinsic reaction coordinate (IRC), (4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium Chloride, Thermochemistry, Kinetics, Computational Chemistry, Transition state theory (TST), (4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium Chloride/antagonists & inhibitors, CCSD(T), CBS-QB3, (4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium Chloride/antagonists & inhibitors, Quantum chemistry, Quantum Dots/chemistry, Hydroxyl radical (OH)
selected citations These citations are derived from selected sources.This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).0 popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.Average influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).Average impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.Average
Citations provided by BIP!Popularity provided by BIP!