Dataset

Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols

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.

Chemical Info

Data and Resources

Replication Data for: Transferable Anisotropic...HTML

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Metadata Information

Field	Value
DOI	https://doi.org/10.18419/DARUS-3824
License URL
Source	https://doi.org/10.18419/DARUS-3824
Version
Author	Fleck, Maximilian, Darouich, Samir, Hansen, Niels, Gross, Joachim
Maintainer	DaRUS
Language
MetadataPublished
Related Molecule

Field	Value
No additional information available for this Dataset.

Data-Source Molecule ID	Data-Source





The data in this table is sourced from UniChem at EBI.