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Proton transfer free energy and enthalpy data from water to ammonia, water to acetonitrile and ammonia to acetonitrile

The theoretical description of solvation processes, ions diffusion as well as proton transfer processes taking place in a given solvent should involve clusters of the solvent molecule. In this paper, we provided the data related to the calculation of the water-ammonia, water-acetonitrile and ammonia...

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Detalhes bibliográficos
Publicado no:Data Brief
Main Authors: Malloum, Alhadji, Conradie, Jeanet
Formato: Artigo
Idioma:Inglês
Publicado em: Elsevier 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7548417/
https://ncbi.nlm.nih.gov/pubmed/33072828
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.dib.2020.106354
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