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XTB.zip (595.28 MB)
Semi-empirical energies with XTB method of molecules
datasetposted on 2023-09-29, 08:31 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik
This dataset contains the log files from single-point energy calculations using XTB. 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...