Semi-empirical energies with XTB method of molecules

dataset

posted 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

Funding

Novo Nordisk Foundation (SURE, NNF19OC0057822)

Battery Interface Genome - Materials Acceleration Platform

European Commission

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ORCID for corresponding depositor

https://www.orcid.org/0000-0002-7105-2209

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Keywords

Semi-empirical energies molecular dataset molecular energies

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