Adsorption of Neutral and Charged S-Bearing Species onto Olivine Nanoclusters

  1. Perrero, Jessica 1
  2. Beitia-Antero, Leire 2
  3. Fuente, Asunción 3
  4. Ugliengo, Piero 4
  5. Rimola, Albert 1
  1. 1 Universitat Autònoma de Barcelona
    info

    Universitat Autònoma de Barcelona

    Barcelona, España

    ROR https://ror.org/052g8jq94

  2. 2 Universidad Complutense de Madrid
    info

    Universidad Complutense de Madrid

    Madrid, España

    ROR 02p0gd045

  3. 3 Observatorio Astronómico Nacional
  4. 4 University of Turin
    info

    University of Turin

    Turín, Italia

    ROR https://ror.org/048tbm396

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Éditorial: Zenodo

Année de publication: 2023

Type: Dataset

DOI: 10.5281/ZENODO.8363882 GOOGLE SCHOLAR lock_openAccès ouvert editor

Résumé

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 ORCA code. The folders are relative to: structures of the first benchmark, optimized at 𝜔B97M-V/def2-TZVP level of theory; 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; adsorption of H2O, H2S, CO and CS on forsterite, cluster A and cluster B at 𝜔B97M-V/def2-TZVP level of theory: adsorption of the 9 S-bearing species on cluster C at 𝜔B97M-V/def2-TZVP level of theory.

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  • European Commission
    • Quantum Chemistry on Interstellar Grains