This dataset contains the atomic coordinates in the .xyz format of the GFN2-xTB optimized structures of 20 iCOMs adsorbed at the surface of a cluster of 84 water molecules mimicking the periodic model of crystalline water icy grain as described by Ferrero, S.; Zamirri, L., Ceccarelli, C.; Witzel, A.; Rimola, A.; Ugliengo, P. ApJ, (2020) 904:11. For all considered structures we also provided a specific file in the Gaussian format with the computed harmonic frequencies. Each file can be easily converted in input for the variety of quantum mechanical programs, like VASP, QE, Gaussian 16 etc.

{"references": ["Germain A., Corno M., Ugliengo P. (2021) Computing Binding Energies of Interstellar Molecules by Semiempirical Quantum Methods: Comparison Between DFT and GFN2 on Crystalline Ice. In: Gervasi O. et al. (eds) Computational Science and Its Applications \u2013 ICCSA 2021. ICCSA 2021. Lecture Notes in Computer Science, vol 12953. Springer, Cham. https://doi.org/10.1007/978-3-030-86976-2_43"]}

This is part of the ACO WP3 deliverable D3.1: Model WP3-1 (molecules binding energies)