Competing Pathways in 2-Butanol Radical Decomposition: A Conformer-Aware Reaction Network and High-Level Kinetics

Le résumé fourni par la source

This Zenodo repository provides the geometries of the stationary points associated with the conformational reaction channels (CRCs) considered in the work entitled "Competing Pathways in 2-Butanol Radical Decomposition: A Conformer-Aware Reaction Network and High-Level Kinetics", together with the corresponding input and output files for the Kinetic Monte Carlo (KMC) simulations carried out with Pilgrim. The associated research article has been submitted to Fuel. The contents of the zip file are organized as follows: 1-Cartesian_coords/: conformer geometries of the 2-butanol radicals and of the transition states. 2-ElectronicStructure/: Gaussian and Molpro output files. 3-MEPs/: minimum-energy paths (MEPs) associated with the most stable transition-state conformer of each CRC. 4-Pilgrim/: Pilgrim files (inputs/outputs) employed in the rate constant calculation and in the KMC simulations including the full set of CRCs. The .xyz files in folders 1-Cartesian_coords/ and 3-MEPs/ were computed at the MPWB1K/6-31+G(d,p) level and can be visualized using MOLDEN (https://www.theochem.ru.nl/molden/).

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.