MultiXC-QM9

Published on by Surajit Nandi
The data is for QM9 molecules with 76 different DFT functionals and 3 basis sets. Additionally, we computed the reaction energies of all the possible A to B type conversions among the QM9 dataset and given the bond changes and the reaction energies of those 76 DFT functionals and 3 basis sets.

Cite items from this project

cite all items

Funding

BATTERY 2030+ large-scale research initiative: At the heart of a connected green societyEuropean CommissionFind out more...

Battery Interface Genome - Materials Acceleration PlatformEuropean CommissionFind out more...

NNF19OC0057822Find out more...

Share

email