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xyzfiles.zip (84.86 MB)

xyz files of the QM9 molecules

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posted on 2022-09-06, 11:42 authored by Surajit Nandi, Tejs VeggeTejs Vegge, Arghya BhowmikArghya Bhowmik

This zipped file contains the coordinates of the QM9_G4MP2 molecules as xyz files. This are optimized in B3LYP/6-31G(2df,p) level of theory.

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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