Atomic coordinates of the structures of iCOMs adsorbed at the surface of an amorphous ice model

This dataset contains the atomic coordinates in the MOLDRAW format (.mol files) of the HF-3c optimized structures of iCOMs adsorbed at the surface of a periodic model of an amorphous water icy grain using the CRYSTAL17 computer code. Each file can be easily converted in input for the variety of quantum mechanical programs, like VASP, QE, etc.

{"references": ["Ferrero, S.; Zamirri, L., Ceccarelli, C.; Witzel, A.; Rimola, A.; Ugliengo, P. ApJ, (2020) 904:11"]}

This is part of the ACO WP3 deliverable D3.1: Model WP3-1 (molecules binding energies)

Related Organizations

French National Centre for Scientific Research
France
Autonomous University of Barcelona
Spain
University of Turin
Italy
Grenoble Alpes University
France

Keywords

HF-3c, Amorphous ice, iCOMs, Adsorption

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