S-chains adsorbed onto amorphous water ice models
<p>This Supporting Material contains:</p> <ul> <li>The fractional coordinates of DFT optimized adsorption complexes for crystalline and amorphous periodic ice models in <a href="https://www.moldraw.unito.it/_sgg/m1m1s43_1.htm">.mol</a> format, editable with <a href="http://www.moldraw.unito.it/">MOLDRAW</a>, using <a href="http://www.crystal.unito.it/">CRYSTAL17</a> computer code;</li> <li>The images of Raman and IR spectra computed for gas phase and adsorbed S-chains. </li> <li>The frequencies and their intensities computed for each species in gas phase, adsorbed in the cavity region and on the flat region. </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