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PC9_data.zip (72.58 MB)

PC9_data.zip

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posted on 2019-10-18, 13:44 authored by Thomas CauchyThomas Cauchy, Benoit Da Mota, Marta Glavastkikh
PubChemQC subset of molecules with H, C, N, O and F and up to 9 "heavy" atoms.
XYZ have been structured to mimic QM9 dataset.
A list of molecules with spin multiplicities >1 is also provided.

Funding

AIQU project of the Atlanstic 2020 program

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    Keywords

    DFTOrganic ChemistryMachine LearningComputational ChemistryOrganic ChemistryQuantum Chemistry

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    CC BY 4.0

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