Cartesian coordinates and cube files supporting the article "Hydrogenation of HOCO and formation of interstellar CO2: A not so straightforward relation"

This file contains the XYZ files supporting the calculations on the ice cluster for the article "Hydrogenation of HOCO and Formation of Interstellar CO₂: A Not-So-Straightforward Relation", which is set to appear in Monthly Notices of the Royal Astronomical Society and is available on arXiv: https://arxiv.org/abs/2503.01692.

The data is organized following the structure of the manuscript. In addition to the XYZ files, this repository includes .cube files supporting the SOMO orbital representation presented in the article. These files can be found in:

revTPSSH-D3BJ_18H2O/site_1/01_c-HOCO (for the cis isomer)

revTPSSH-D3BJ_18H2O/site_1/02_t-HOCO (for the trans isomer)

For any additional questions or inquiries, please contact one of the corresponding authors of the article.