Binding Energies of Interstellar Relevant S-bearing Species on Water Ice Mantles: A Quantum Mechanical Investigation
Abstract
This Supporting Material contains: Fractional coordinates of DFT optimized adsorption complexes for crystalline periodic ice models in .mol format, editable with MOLDRAW, using CRYSTAL17 computer code; Fractional coordinates of HF-3c optimized adsorption complexes for amorphous periodic ice models in .mol format, editable with MOLDRAW, using CRYSTAL17 computer code; Images of the adsorption features at crystalline periodic ice models, in which electrostatic potential maps, spin density maps (when available) and vibrational features are displayed; A pdf file with a thorough guide to the computation of BEs and the basis sets employed for the calculations.
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