| dc.contributor.author |
Pereira, Gabriel César |
|
| dc.contributor.author |
Custodio, Rogério |
|
| dc.date |
2026-02-27 |
|
| dc.date.accessioned |
2025-08-21 |
|
| dc.date.accessioned |
2026-03-01T01:12:09Z |
|
| dc.date.available |
2026-03-01T01:12:09Z |
|
| dc.identifier.uri |
https://doi.org/10.25824/redu/NEGKHG |
|
| dc.identifier.uri |
https://redu.unicamp.br/dataset.xhtml?amp;persistentId=doi:10.25824/redu/NEGKHG |
|
| dc.description |
Single point calculations using DFT for the molecules present in the G3/05 test set. 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. |
|
| dc.description.sponsorship |
Conselho Nacional de Desenvolvimento Científico e Tecnológico |
|
| dc.format |
application/json |
|
| dc.format |
application/json |
|
| dc.format |
application/json |
|
| dc.format |
application/json |
|
| dc.format |
application/json |
|
| dc.format |
application/json |
|
| dc.format |
application/json |
|
| dc.format |
application/json |
|
| dc.format |
application/json |
|
| dc.format |
application/json |
|
| dc.publisher |
Pereira, Gabriel César |
|
| dc.subject |
Chemistry |
|
| dc.subject |
Computer and Information Science |
|
| dc.subject |
Physics |
|
| dc.title |
DFT single point calculations for the g3/05 test set |
|
| dc.description.sponsorshipId |
CNPq: 142401/2020-0 |
|