molecules_bonds_tzp_energies.csv (170.91 MB)
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DFT energies with TZP basis of molecules and bond lists

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This dataset contains the bond types and numbers of each bond of each molecule. It also contains the post-SCF energies with TZP basis sets.  

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)

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