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 <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 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