Data · dataset · 2025
Study of the direct method for the calculation of pKa for different polyprotic species from quantum calculations
Listed in REDU - Unicamp Institutional Research Data Repository
This database contains all the molecular base geometries used in quantum-chemistry calculations, organized in directories related to the respective thermodynamic properties, pKa and redox potentials.
Description
The former directory is divided in multiple subdirectories which classifies the number of explicit water molecules placed in the system. The files are in the .gjf format, the default input data for the Gaussian quantum-chemistry program, or in .docx containing the geometries used.
Links
Where it is published
- Dataverse dataset page redu.unicamp.br/dataset.xhtml?persistentId=doi%3A10.25824%2Fredu%2F0DR22W ↗
landing page · from redu unicamp br
- DOI doi.org/10.25824/redu/0dr22w ↗
DOI / persistent id · from redu unicamp br
Catalogue records · 1
- Dataverse API redu.unicamp.br/api/datasets/:persistentId/?persistentId=doi%3A10.25824%2Fredu… ↗
metadata API · from redu unicamp br
Topics
- Stated by source
- Chemistry
- From keywords
- Chemistry
- Inferred from text
- Medicinal and biomolecular chemistry 73%
Provenance · 1 source records, 9 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| REDU - Unicamp Institutional Research Data Repository | doi:10.25824/redu/0DR22W | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3404 | enrichment · redu unicamp br | taxonomy-embedding@1.1.0 | title+keywords+description (73%) |
| concepts[field].dataverse_subject:chemistry | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| created_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| description | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /description |
| publication_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| title | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /name |
| updated_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| version_label | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 |