Optimized stationary points on the potential energy surfaces of the S+(4S) + SiH2(1A1) and HSiS+/SiSH+ + NH3 reactions

DOI10.5281/zenodo.8405799Zenodo8405799MaRDI QIDQ6725432

Dataset published at Zenodo repository.

Emília Valença Ferreira de Aragão, Luca Mancini, Nadia Balucani, Marzio Rosi, Marco Trinari

Publication date: 4 October 2023

Copyright license: Creative Commons Attribution 4.0 International

Description

This Zip file contains the cartesian coordinates of optimized stationary points on thepotential energy surfaces (PESs) of three reactions:S+(4S) + SiH2(1A1), 3HSiS+ + NH3and3SiSH+ + NH3. These PESsare part of our paperThe S+(4S)+SiH2(1A1) Reaction: Toward theSynthesis ofInterstellar SiS (Lecture Notes in Computer Science 2022,13378, 233-245), that can be downloaded inhttps://doi.org/10.1007/978-3-031-10562-3_17 . All calculations have been performed with Gaussian 09, Revision D.01. All structures have been optimizedat B3LYP/aug-cc-pV(T+d)Z level of theory.

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