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.