H2O adsorptions onto YF3 (010), (100), and (011)

This dataset contains AMS-BAND electronic structures and pEDA+NOCV data (PBE+D3(BJ) / TZ2P / ZORA / small frozen cores on all but Cl) of H2O adsorptions onto a (2×3×2) unit cell large YF3 supercell (= Y48F144) of (010) or (100) orientation or a (2x2x4) unit cell large YF3 supercell (= Y64F192) of (011) orientation. Each structure is it's own .tar named according to surface + (number of) adsorbate molecule + structural isomer letter + structure number. Each structure contains the input file (.run), output file (.out) and the ams.results folder containing the log file (ams.log) and the binary AMS-BAND results files (ams.rkf, band.rkf). The generation and relaxation of the atomic structures is described in: https://doi.org/10.3390/cryst13040555

Keywords

adsorption, AMS, waimirite, NOCV, pEDA

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