DFT energies with SZ basis of the molecules

dataset

posted on 2023-09-29, 08:32 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik

The energy values of the QM9 molecules with the 76 XC functionals with SZ dataset.

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

molecular energy density functional theory molecular database

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