Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene

DOI

This data set contains the intramolecular configurations of the considered solute molecules in n-hexane, cyclohexane and benzene used to calculate solvation free energies using classical density functional theory based on the PC-SAFT equation of state. The files include the cartesian coordinates (x,y,z) and atom types of the General Amber Force Field for all atomistic interactions sites.

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - Project Number 327154368 - SFB 1313.

Identifier
DOI https://doi.org/10.18419/DARUS-1734
Related Identifier IsCitedBy https://doi.org/10.1063/5.0051201
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-1734
Provenance
Creator Eller, Johannes ORCID logo; Matzerath, Tanja ORCID logo; van Westen, Thijs ORCID logo; Gross, Joachim (ORCID: 0000-0001-8632-357X)
Publisher DaRUS
Contributor Gross, Joachim
Publication Year 2021
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Gross, Joachim (Universität Stuttgart)
Representation
Resource Type Dataset
Format application/vnd.enliven
Size 984; 996; 828; 820; 1170; 1162; 1148; 1230; 2659; 712; 738; 729; 747; 1909; 1660; 1743; 1722; 415; 492; 498; 1476; 2436; 2158; 1494; 1428; 924; 1245
Version 1.0
Discipline Construction Engineering and Architecture; Engineering; Engineering Sciences; Natural Sciences; Physics