Optimized structures of solvated Na, perchlorate (ClO4) and PF6 solvated with ethylene chloride. Salt pairs are also included. Input file for energy minimisation and equilibration of 1M NaClO4 and 1M NaPF6 with DC-DFTB-MD version 2. These include structures. For longer or production simulation, change NSTEP

Name: Optimized structures of solvated Na, perchlorate (ClO4) and PF6 solvated with ethylene chloride. Salt pairs are also included. Input file for energy minimisation and equilibration of 1M NaClO4 and 1M NaPF6 with DC-DFTB-MD version 2. These include structures. For longer or production simulation, change NSTEP
Creator: figshare
Published: 2025-06-01 05:28:16
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DataCite Commons2025-06-01 更新2024-11-05 收录

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https://figshare.com/articles/dataset/Optimized_structures_of_solvated_Na_perchlorate_ClO4_and_PF6_solvated_with_ethylene_chloride_Salt_pairs_are_also_included_Input_file_for_energy_minimisation_and_equilibration_of_1M_NaClO4_and_1M_NaPF6_with_DC-DFTB-MD_version_2_These_include/27082921/1

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资源简介：

Theoretical studies of NaClO4 and NaPF6 solutions in ethylene cabonate

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figshare

创建时间：

2024-09-22