XTB.zip (563.55 MB)
Semi-empirical energies with XTB method of molecules
datasetposted on 08.09.2022, 07:50 authored by Surajit NandiSurajit 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
Battery Interface Genome - Materials Acceleration Platform
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