ChemistryAtlas Dataset

QM8

Quantum chemistryDFTexcited statesmolecules
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Excited-state quantum chemistry benchmark for small molecules with calculated electronic spectra-related properties.

Category: Quantum chemistry.

Citation: Ramakrishnan et al.; Wu et al., MoleculeNet 2018.

TypeDataset
DomainQuantum chemistry
LicenseDataset-specific open terms
ContributorsRamakrishnan, Dral, Rupp, von Lilienfeld; MoleculeNet