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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11 to 20 of 39 Results
butane.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.1 KB - MD5: 4f41f2ff4698c68b3c336632234c94a5
butanol.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 1.2 KB - MD5: d16fb9f4b5351a29c8b0a87d02d6e556
chlorobenzene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 996 B - MD5: 164c4e0d0625989610910e40ff845d0a
chlorobenzene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 984 B - MD5: 376aae8b132241491d2065ec299f6c27
chlorobenzene.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 996 B - MD5: db4aa868553738c8dfa542a0c6aca572
decane.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 2.6 KB - MD5: e02d3605e8583176df1c350ce6a57798
ethane.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 712 B - MD5: 95f0f3ab14a28629df435c62119c0fc7
ethanol.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 738 B - MD5: b8e54841663cc3327e096bc6dc0e55a7
ethanol.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 729 B - MD5: c5b5fa25b1c772eb984f2bef6f03ed3c
ethanol.nml
Jun 23, 2021 - Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene
application/vnd.enliven - 747 B - MD5: 233eea55ac2175b469145e557973ecb7
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