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OD9 dataset part 24/28

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posted on 2020-10-19, 15:29 authored by Thomas CauchyThomas Cauchy
435 032 nwchem logfiles calculated thanks to the quchempedia BOINC project.
DFT calculations (B3LYP / 321G)
The first 184 158 molecules corresond to the recalculation of QM9 and PC9. The others are newly generated molecules with the EvoMol software.
Beware the concaneted tar file is 141GB of compressed files.


Pays de la Loire region through the AIQU project of the Atlanstic 2020 program