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

Dataset

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.
Date made available14 Apr 2021
PublisherZenodo

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