Synthesis of urea on the surface of interstellar water ice clusters.
<p>The Supporting Material contains the cartesian coordinates of B3LYP-D3(BJ)/ma-def2-TZVP optimized minima and transition state for the reaction studied in the paper, in .xyz format, computed using <a href="https://gaussian.com/">O</a><a href="https://orcaforum.kofo.mpg.de/">RCA</a> code. The folders are relative to:</p> <ul> <li>gas phase reactions;</li> <li>reactions modelled on the 18 water molecules cluster: <ul> <li>closed-shell + closed-shell;</li> <li>closed-shell + radical;</li> <li>radical + radical (2 outcomes);</li> <li>ion-pair formation (2 pathways);</li> </ul> </li> </ul>
ShareScore
36/100
Overall dataset sharing score
Score breakdown
These five areas show where the dataset supports — or may limit — practical reuse.
- Stewardship
- 4
- Harmonization
- 4
- Access
- 16
- Reuse readiness
- 8
- Engagement
- 4