Database Fe2O3(110)/water
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资源简介：
Database of 13385 structures for the Fe2O3(110)/water system, estracted from reactive trajectories for the oxygen evolution reaction. The structures are labelled with DFT energies and forces, computed with the CP2K code. We used the MOLOPT-DZVP-SR basis set, Goedecker-Teter-Hutter (GHT) pseudopotentials, a plane-wave cutoff of 500 Ry, the rVV10 exchange and correlation functional, with the b parameter of rVV10 set to 9.3 and a Hubbard correction for the Fe ion of 3 eV.
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Zenodo创建时间：
2026-08-14
