Study of the direct method for the calculation of pKa for different polyprotic species from quantum calculations

dc.contributorRibeiro Dutra, Felipe
dc.creatorDutra, Felipe Ribeiro
dc.date.accessioned2022-12-16T13:21:32Z
dc.date.available2022-12-16T13:21:32Z
dc.identifierhttps://doi.org/10.25824/redu/0DR22W
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/5363048
dc.descriptionThis .rar file contains all the molecular base geometries used in quantum-chemistry calculations, organized in directories related to the respective thermodynamic properties, pKa and redox potentials. The former directory is divided in multiple subdirectories which classifies the number of explicit water molecules placed in the system. All files are in the .gjf format, the default input data for the Gaussian quantum-chemistry program.
dc.publisherRepositório de Dados de Pesquisa da Unicamp
dc.subjectChemistry
dc.subjectPKa
dc.subjectRedox potential
dc.titleStudy of the direct method for the calculation of pKa for different polyprotic species from quantum calculations


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