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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1 to 10 of 39 Results
1-4_dichlorobenzene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 984 B - MD5: 9462439775a60ed844ed123546ea1682
1_4-dichlorobenzene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 996 B - MD5: 76be1e225c85e10dbe66f89c062cda37
1_4-dichlorobenzene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 996 B - MD5: 6f870a0e7b59c47dd38ed2ece4db5168
acetone.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 828 B - MD5: 78b4ba79e1e046b3361670f1908e777c
acetone.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 828 B - MD5: f41da325ed5b612f236a4d0ea7e0d998
acetone.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 820 B - MD5: cfd62c8f7c5fd66cb48695013bae9e7b
benzene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 984 B - MD5: 86207bfe4c83c73764d8138141b675bc
butane.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.1 KB - MD5: 4f9100d3ee166b991f2f81f679401d7d
butane.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.1 KB - MD5: 90c47df805b6b04364915c9852113e39
butane.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.1 KB - MD5: 875b6e716a9239839c14021e7aa31776
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