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Semi-empirical energies with XTB method of molecules

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Version 2 2023-09-29, 08:31
Version 1 2022-09-08, 07:50
dataset
posted on 2023-09-29, 08:31 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik
<p>This dataset contains the log files from single-point energy calculations using XTB. The zip file is compressed.</p> <p>This item is part of the collection MultiXC-QM9 with DOI: <a href="https://doi.org/10.11583/DTU.c.6185986" target="_blank">10.11583/DTU.c.6185986</a></p>

Funding

Novo Nordisk Foundation (SURE, NNF19OC0057822)

Battery Interface Genome - Materials Acceleration Platform

European Commission

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Related Materials

  1. 1.
    DOI - Is supplement to https://doi.org/10.26434/chemrxiv-2022-fs70n
  2. 2.
    DOI - Is supplement to https://doi.org/10.11583/DTU.c.6185986

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    DTU Energy

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    Semi-empirical energiesmolecular datasetmolecular energies

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    CC BY 4.0

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