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DFT energies with DZP basis of the molecules

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This dataset contains the log files from single-point energy calculations using DFT/TZP method using SCM. The zip file is compressed.

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