Data · dataset · 2023
Theoretical investigation of the cooperative effect of solvent: a case study
Listed in REDU - Unicamp Institutional Research Data Repository
The RAR files contain the optimized structures obtained via calculations with the Gaussian program and employed for the subsequent calculations.
Description
One of the files contains the structures with one to seven explicitly added water molecules, the other contains the structures of the reactants, transition states and products with which the reaction rate calculations were carried out.
Links
Where it is published
- Dataverse dataset page redu.unicamp.br/dataset.xhtml?persistentId=doi%3A10.25824%2Fredu%2FWTLPQJ ↗
landing page · from redu unicamp br
- DOI doi.org/10.25824/redu/wtlpqj ↗
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
- Computational chemistry 77%
Provenance · 1 source records, 9 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| REDU - Unicamp Institutional Research Data Repository | doi:10.25824/redu/WTLPQJ | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:field:340701 | enrichment · redu unicamp br | taxonomy-embedding@1.1.0 | title+keywords+description (77%) |
| 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 |