molecules_bonds_tzp_energies.csv (170.91 MB)
DFT energies with TZP basis of molecules and bond lists
datasetposted on 2022-09-08, 07:49 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik
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
Novo Nordisk Foundation (SURE, NNF19OC0057822)
Battery Interface Genome - Materials Acceleration Platform
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