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: 2024-09-22 10:00:44
License: 暂无描述

DataCite Commons2024-09-22 更新2024-11-05 收录

下载链接：

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

下载链接

链接失效反馈

官方服务：

资源简介：

Theoretical studies of NaClO4 and NaPF6 solutions in ethylene cabonate

高氯酸钠（NaClO₄）与六氟磷酸钠（NaPF₆）在碳酸乙烯酯（ethylene carbonate）中的溶液理论研究

提供机构：

figshare

创建时间：

2024-09-22

搜集汇总

数据集介绍