Published July 5, 2022 | Version v1
Dataset Open

Binding Energies of Interstellar Relevant S-bearing Species on Water Ice Mantles: A Quantum Mechanical Investigation

  • 1. Departament de Química, Universitat Autònoma de Barcelona, Bellaterra, 08193, Catalonia, Spain
  • 2. Univ. Grenoble Alpes, CNRS, Institut de Plan\'{e}tologie et d'Astrophysique de Grenoble (IPAG), 38000 Grenoble, France
  • 3. INAF, Osservatorio Astrofisico di Arcetri, Largo E. Fermi 5, 50125 Firenze, Italy
  • 4. Dipartimento di Chimica and Nanostructured Interfaces and Surfaces (NIS) Centre, Universit\`{a} degli Studi di Torino, via P. Giuria 7, 10125, Torino, Italy

Description

This Supporting Material contains:

  • Fractional coordinates of DFT optimized adsorption complexes for crystalline periodic ice models in .mol format, editable with MOLDRAW, using CRYSTAL17 computer code;
  • Fractional coordinates of HF-3c optimized adsorption complexes for amorphous periodic ice models in .mol format, editable with MOLDRAW, using CRYSTAL17 computer code;
  • Images of the adsorption features at crystalline periodic ice models, in which electrostatic potential maps, spin density maps (when available) and vibrational features are displayed;
  • A pdf file with a thorough guide to the computation of BEs and the basis sets employed for the calculations.

 

Files

BE_S-bearing_species.zip

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Additional details

Funding

QUANTUMGRAIN – Quantum Chemistry on Interstellar Grains 865657
European Commission