Browsing by Subject "AMSOL"

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    Minnesota Solvation Database (MNSOL) version 2012
    (2020-05-12) Marenich, Aleksandr V; Kelly, Casey P; Thompson, Jason D; Hawkins, Gregory D; Chambers, Candee C; Giesen, David J; Winget, Paul; Cramer, Christopher J; Truhlar, Donald G; truhlar@umn.edu; Truhlar, Donald G; Truhlar Research Group
    The Minnesota Solvation Database consists of a collection of 3037 experimental free energies of solvation or transfer free energies for 790 unique solutes in 92 solvents (including water) and gas-phase M06-2X/MG3S optimized molecular geometries in Cartesian coordinates for the corresponding solutes. All of the 790 solutes in this database (541 neutrals and 249 singly-charged ions) contain at most the following elements: H, C, N, O, F, Si, P, S, Cl, Br, and I.