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DFT energies with SZ basis of the molecules

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The energy values of the QM9 molecules with the 76 XC functionals with SZ dataset.  

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


Battery Interface Genome - Materials Acceleration Platform

European Commission

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Novo Nordisk Foundation (SURE, NNF19OC0057822)


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

ORCID for corresponding depositor