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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7548417/ https://www.ncbi.nlm.nih.gov/pubmed/33072828 http://dx.doi.org/10.1016/j.dib.2020.106354 |