Published March 14, 2021
| Version ACO, D3.1, version 1
Dataset
Open
Atomic coordinates of the structures of iCOMs adsorbed at the surface of an amorphous ice model
Creators
- 1. Departament de Química, Universitat Autonoma de Barcelona, E-08193 Bellaterra, Catalonia, Spain
- 2. Dipartimento di Chimica, Università degli Studi di Torino, via P. Giuria 7, I-10125, Torino, Italy
- 3. Univ. Grenoble Alpes, CNRS, IPAG, F-38000 Grenoble, France
Contributors
Data curator:
- 1. Dipartimento di Chimica, Università degli Studi di Torino, via P. Giuria 7, I-10125, Torino, Italy
Description
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.
Notes
This is part of the ACO WP3 deliverable D3.1: Model WP3-1 (molecules binding energies)
Files
Atomic_coordinates_amorphous_model_iCOMs.zip
Files
(832.0 kB)
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md5:07f3a25dd2f155830d8854de9052411f
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Additional details
Related works
- References
- Journal article: 10.3847/1538-4357/abb953 (DOI)
References
- Ferrero, S.; Zamirri, L., Ceccarelli, C.; Witzel, A.; Rimola, A.; Ugliengo, P. ApJ, (2020) 904:11