Optimized structures of the stationary points on the potential energy surface of the dissociation of the CH3OH˙+ cation

Zenodo2023-08-31 更新2026-04-07 收录

量子化学计算

星际分子反应动力学

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This Zip file contains the optimized stationary points structures of the potential energy surface (PES) for the dissociation of the CH3OH˙+ cation. The PES has 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 in https://doi.org/10.1039/D2CP02458F . All calculations have been performed with Gaussian 09, Revision D.01 and the structures were optimized at ωB97X-D/aug-cc-pVTZ level of theory.

提供机构：

Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy // Department of Civil and Environmental Engineering, Università degli studi di Perugia, Perugia, Italy; Department of Physics, University of Trento, Trento, Italy; Department of Civil and Environmental Engineering, Università degli studi di Perugia, Perugia, Italy; Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy // Master-Tec s.r.l., Via Sicilia 41, Perugia, Italy; Department of Chemistry, Biology and Biotechnology, Università degli studi di Perugia, Perugia, Italy

创建时间：

2023-08-31