Skip to main content
zenodoopen

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

<p>This Zip file contains the optimized&nbsp;stationary points structures of the potential energy surface (PES) for the dissociation of the &nbsp;CH3OH˙+ cation.</p> <p>The PES&nbsp;has been published in our paper &ldquo;Fragmentation of interstellar methanol by collisions with He˙<sup>+</sup>: an experimental and computational study&rdquo; (<em><strong>Phys. Chem. Chem. Phys.</strong></em>, 2022, <strong>24</strong>, 22437-22452), that can be found in&nbsp;https://doi.org/10.1039/D2CP02458F .</p> <p>All calculations have been performed with&nbsp;Gaussian 09, Revision D.01 and the&nbsp;structures were&nbsp;optimized&nbsp;at &omega;B97X-D/aug-cc-pVTZ&nbsp;level of theory.</p>

ShareScore

48/100

Overall dataset sharing score

Score breakdown

These five areas show where the dataset supports — or may limit — practical reuse.

Stewardship
8
Harmonization
4
Access
16
Reuse readiness
8
Engagement
12

Topics