Data · dataset · 2026
DFT single point calculations for the g3/05 test set
Listed in REDU - Unicamp Institutional Research Data Repository
Single point calculations using DFT for the molecules present in the G3/05 test set.
Description
These calculations were used to train AI models to predict the best functional to be used in the determination of heats of formation using DFT.
Links
Where it is published
- Dataverse dataset page redu.unicamp.br/dataset.xhtml?persistentId=doi%3A10.25824%2Fredu%2FNEGKHG ↗
landing page · from redu unicamp br
- DOI doi.org/10.25824/redu/negkhg ↗
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 · Computer and Information Science · Physics
- From keywords
- Chemistry · Density functional theory · Physics
- Inferred from text
- Condensed matter physics 71%
Provenance · 1 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| REDU - Unicamp Institutional Research Data Repository | doi:10.25824/redu/NEGKHG | 13 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:5104 | enrichment · redu unicamp br | taxonomy-embedding@1.1.0 | title+keywords+description (71%) |
| concepts[field].dataverse_subject:chemistry | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[field].dataverse_subject:computer-and-information-science | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[field].dataverse_subject:physics | 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 |
| concepts[field].local:field:physics | mapping · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[method].local:method:dft | mapping · redu unicamp br | vocabulary-mapper@1.0.0 | keywords['Density functional theory'] |
| 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 |