Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols
收藏DaRUS2024-05-23 更新2026-04-16 收录
下载链接：
https://darus.uni-stuttgart.de/citation?persistentId=doi:10.18419/darus-3824
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资源简介：
Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for 1,2-ethanediol and 1,3-propanediol. The dataset includes input files and results for the OCCO and OCCC torsion with various constrained H positions. Moreover, numerical values for transport and vapor-liquid equilibrium data are provided.
提供机构：
Universität Stuttgart
创建时间：
2024-01-01
