Free energy and enthalpy data of neutral and protonated clusters in the solvent phase.

ABSTRACT: Structures of neutral and protonated acetonitrile in the solvent phase are important to describe proton behavior and to calculate thermodynamic quantities related to the solvation of ions or molecules in acetonitrile. In this work, we provide data related to the calculation of the solvation free energy and enthalpy of the proton in acetonitrile. We have thoroughly explored the potential energy surfaces (PESs) of neutral and protonated acetonitrile clusters from dimer to heptamer in the solvent phase at both MN15/6-31++G(d,p) and MP2/aug-cc-pVDZ levels of theory. We report the structures and relative stability of neutral and protonated acetonitrile clusters in the solvent phase at the MN15/6-31++G(d,p) level of theory. In addition, enthalpies and free energies of neutral and p

SUBMITTER: Malloum A 

PROVIDER: S-EPMC8170116 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature