Cargando…
Free energy and enthalpy data of neutral and protonated clusters in the solvent phase
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 ene...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2021
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8170116/ https://www.ncbi.nlm.nih.gov/pubmed/34113699 http://dx.doi.org/10.1016/j.dib.2021.107144 |