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Atomization energies with all basis sets and functionals

This csv file contains atomization energies of the molecules with TZP, SZ, and DZP basis sets. The data is both in CSV and SQLite format.  

This item is part of the collection MultiXC-QM9 with DOI: 10.11583/DTU.c.6185986

Funding

Battery Interface Genome - Materials Acceleration Platform

European Commission

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Novo Nordisk Foundation (SURE, NNF19OC0057822)

History

Related publications (DOI or link to DTU Orbit, DTU Findit)

ORCID for corresponding depositor