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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&nbsp;<a href="http://www.moldraw.unito.it/">MOLDRAW</a>, using&nbsp;<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.&nbsp;</li> <li>The frequencies and their intensities computed for each species in gas phase, adsorbed in the cavity region and on the flat region.&nbsp;</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