xyzfiles.zip (84.86 MB)
xyz files of the QM9 molecules
datasetposted on 06.09.2022, 11:42 authored by Surajit NandiSurajit 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
Battery Interface Genome - Materials Acceleration Platform
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