This dataverse 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 and atom types of the General Amber Force Field for all atomistic interactions sites.
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31 to 39 of 39 Results
m-xylene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.4 KB - MD5: 2ba5440966cf07867dbc7b94917b4496
nonane.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 2.4 KB - MD5: bc3823cd727f4b51e1e8b9a8384cfa8b
octane.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 2.1 KB - MD5: 513dede05e61fa4d1b953b6bb056ffa4
o-xylene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.5 KB - MD5: 1facbdb4a01791e750ad4b5edfb9105d
o-xylene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 747 B - MD5: ebefa67e5f916db76b4c1c367bc1e702
pentane.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.4 KB - MD5: 6a2acd5217a419d6706a641d4bbddb0d
propane.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 924 B - MD5: 314733d81a716cd0e1a5256f7db1153f
toluene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.2 KB - MD5: 4e12d156c6d9dea1b96c658fd9c6ad0e
toluene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.2 KB - MD5: 286f83e237c6a9cf52466fa9c17c0791
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