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

DOI

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.

Identifier
DOI https://doi.org/10.18419/DARUS-3824
Related Identifier IsCitedBy https://doi.org/10.1021/acs.jpcb.4c00962
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-3824
Provenance
Creator Fleck, Maximilian ORCID logo; Darouich, Samir ORCID logo; Hansen, Niels ORCID logo; Gross, Joachim (ORCID: 0000-0001-8632-357X)
Publisher DaRUS
Contributor Hansen, Niels
Publication Year 2024
Funding Reference DFG EXC 2075 - 390740016
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Hansen, Niels (Universität Stuttgart)
Representation
Resource Type Dataset
Format application/json; application/zip; application/vnd.openxmlformats-officedocument.spreadsheetml.sheet
Size 32783; 76589; 75640546; 48758; 56425; 51141180; 10075
Version 1.0
Discipline Chemistry; Construction Engineering and Architecture; Engineering; Engineering Sciences; Natural Sciences; Physics