Optimized stationary points on the potential energy surfaces of the S+(4S) + SiH2(1A1) and HSiS+/SiSH+ + NH3 reactions (Q6725432)
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Dataset published at Zenodo repository.
| Language | Label | Description | Also known as |
|---|---|---|---|
| English | Optimized stationary points on the potential energy surfaces of the S+(4S) + SiH2(1A1) and HSiS+/SiSH+ + NH3 reactions |
Dataset published at Zenodo repository. |
Statements
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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4 October 2023
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