Optimized structures of the stationary points on the potential energy surface of the dissociation of the CH3OH˙+ cation
DOI10.5281/zenodo.8305175Zenodo8305175MaRDI QIDQ6725419
Dataset published at Zenodo repository.
Xiao He, Luca Matteo Martini, Luca Mancini, Vincent Richardson, Emília Valença Ferreira de Aragão, Noelia Faginas-Lago, Marzio Rosi, Daniela Ascenzi, Fernando Pirani
Publication date: 31 August 2023
Copyright license: Creative Commons Attribution 4.0 International
This Zip file contains the optimizedstationary points structures of the potential energy surface (PES) for the dissociation of the CH3OH˙+ cation. The PEShas been published in our paper Fragmentation of interstellar methanol by collisions with He˙+: an experimental and computational study (Phys. Chem. Chem. Phys., 2022, 24, 22437-22452), that can be found inhttps://doi.org/10.1039/D2CP02458F . All calculations have been performed withGaussian 09, Revision D.01 and thestructures wereoptimizedat B97X-D/aug-cc-pVTZlevel of theory.
This page was built for dataset: Optimized structures of the stationary points on the potential energy surface of the dissociation of the CH3OH˙+ cation
