Atomic coordinates of the structures of iCOMs adsorbed at the surface of a crystalline ice model

This dataset contains the atomic coordinates in the MOLDRAW format (.mol files) of the B3LYP-D3/A-VTZ* optimized structures of iCOMs adsorbed at the surface of a periodic model of proton-ordered crystalline 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

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

Keywords

Modeling, Adsorption, B3LYP-D3, Crystalline ice

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