Adsorption of Neutral and Charged S-Bearing Species onto Olivine Nanoclusters
<p>The Supporting Material contains the cartesian coordinates of 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>structures of the first benchmark, optimized at 𝜔B97M-V/def2-TZVP level of theory;</li> <li>structures of the second benchmark, optimized at B3LYP-D3(BJ), 𝜔B97M-V and r2SCAN-3c levels of theory, plus NEB structures at 𝜔B97M-V level;</li> <li>adsorption of H2O, H2S, CO and CS on forsterite, cluster A and cluster B at 𝜔B97M-V/def2-TZVP level of theory:</li> <li>adsorption of the 9 S-bearing species on cluster C at 𝜔B97M-V/def2-TZVP level of theory.</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
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