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Binding energies of ethanol and ethylamine on interstellar water ices

<p>This Supporting Material contains the fractional coordinates of HF-3c optimized adsorption complexes for crystalline and amorphous periodic ice models in&nbsp;<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 of:</p> <ul> <li>Ethylamine and ethanol adsorption complexes on crystalline ice (CI);</li> <li>Ethylamine and ethanol adsorption complexes on amorphous ice (ASW);</li> <li>A-layer and B-layer (100) surfaces of EtNH2, plus three adsorption complexes of ethylamine on these surfaces;</li> <li>A-layer and B-layer (010) surfaces of EtOH, plus three adsorption complexes of ethanol on these surfaces.</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