DFT Geometry and Energy
收藏NIAID Data Ecosystem2026-05-02 收录
下载链接：
https://zenodo.org/record/14048115
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资源简介：
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.
创建时间：
2025-01-06
