Dataset for Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage

Dumi, Amanda; Upadhyay, Shiv; Harb, Hassan; Assary, Rajeev S.; Sorescu, Dan C.; Jordan, Kenneth D.; Benali, Anouar

simulation energy materials DFT QMCPack QMC

Year

2025

Source Name

ccbbd2f4-9df2-4d44-ad47-e8b15a886b18

License

Creative Commons Attribution 4.0

Contacts

Amanda Dumi (aedumi@sandia.gov)

DOI

10.18126/p2h4-yb73 View on Datacite

Get the Data

The input/output files and molecular structures to support the data in the manuscript "Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage"