Lattice structure and dynamics of sparse molecular crystals: OsO4 and RuO4
收藏DataCite Commons2025-03-14 更新2025-04-09 收录
下载链接：
https://www.osti.gov/servlets/purl/2518791/
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资源简介：
This dataset contains input and output files from DFT simulations used to reproduce the electronic and phonon calculations of bulk and molecular OsO₄ and RuO₄. The files include data from initial electronic structure and phonon calculations performed using different functionals: PBE, PBEsol, and vdW-DF-optB86b. The computed phonon frequencies are compared with Raman crystal and gas-phase frequencies from existing literature, while the calculated phonon density of states (PhDOS) is compared with experimental PhDOS data.
提供机构：
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
创建时间：
2025-03-14
