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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21 to 30 of 39 Results
heptane.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.9 KB - MD5: 78ce761d77837a0840050b5f0ed31618
hexachlorobenzene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 984 B - MD5: 6a5f0f66a40494931e3bcc1502a9ac61
hexane.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.6 KB - MD5: 9a2375c9a455cf7c4ed082e76093735d
hexanol.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.7 KB - MD5: 8d6bcd33464d411eae9bd12322c23638
hexanol.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.7 KB - MD5: 595dd4e988b5ff3f6ac2ca9d2aa8626a
hexanol.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.7 KB - MD5: 76f151b4305e067c945ee0887bc3ab95
methane.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 415 B - MD5: 93a0dcd405b57b775687c45ad3692df6
methanol.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 492 B - MD5: 4f8cbf2eadb76038d57ddb89ff5c8350
methanol.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 498 B - MD5: c2061225f00fa939e57f5cd546824add
methanol.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 498 B - MD5: fd4fb323ec136e30628403122b66f7e7
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