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DZP.zip (5.82 GB)
DFT energies with DZP basis of the molecules
datasetposted on 2023-09-29, 08:32 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik
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
Novo Nordisk Foundation (SURE, NNF19OC0057822)
Battery Interface Genome - Materials Acceleration Platform
European CommissionFind out more...