Statements (24)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
molecular dataset
|
| gptkbp:availableOn |
https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/qm9.csv
|
| gptkbp:calculationLevel |
B3LYP/6-31G(2df,p)
|
| gptkbp:contains |
134k small organic molecules
|
| gptkbp:createdBy |
Ramakrishnan et al.
|
| https://www.w3.org/2000/01/rdf-schema#label |
QM9
|
| gptkbp:license |
CC BY 4.0
|
| gptkbp:moleculesContain |
O
C F H N |
| gptkbp:moleculeSizeLimit |
up to 9 heavy atoms
|
| gptkbp:provides |
electronic properties
energies geometries thermochemical properties |
| gptkbp:publicationYear |
2014
|
| gptkbp:publishedIn |
gptkb:Scientific_Data
|
| gptkbp:usedFor |
quantum chemistry research
|
| gptkbp:usedIn |
benchmarking molecular property prediction
machine learning for chemistry |
| gptkbp:bfsParent |
gptkb:QM7
|
| gptkbp:bfsLayer |
7
|