DFT Geometry and Energy
收藏Zenodo2025-01-06 更新2026-05-26 收录
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https://zenodo.org/doi/10.5281/zenodo.14048115
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In each sub-directory of OER_pathway directory, the geometry for each net charge is provided in the form of JDFTx input files (geo_n#.#.in). The corresponding energies are listed in a separate file. This file contains four columns representing:- Net charge [e-]- SCF energy [Ha]- Electrochemical potential [Ha]- Total number of electrons in the system [e-]Additionally, the last line, separated at the bottom of the file, provides the vibrational contribution [eV] for calculating the free energy.
In the dissolution_231 directory, all geometries describing the dissolution process are included.
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Zenodo创建时间：
2025-01-06
