Dataset https://creativecommons.org/licenses/by/4.0/ Free

QM9S Dataset (QM9 Spectra)

Name: QM9S Dataset (QM9 Spectra)
License: https://creativecommons.org/licenses/by/4.0/

The QM9S dataset is an enhanced version of the popular QM9 dataset, containing quantum chemical properties and molecular spectra for 130,000 small organic molecules. Built upon the original QM9 dataset, QM9S includes re-optimized molecular geometries at B3LYP/def-TZVP level and comprehensive molecular properties including scalars (energy, NPA charges), vectors (dipole moments), 2nd order tensors (Hessian matrix, polarizability), 3rd order tensors (hyperpolarizability), and complete spectroscopic data (IR, Raman, UV-Vis spectra).

Version	3.0
Creator	Raghunathan Ramakrishnan

Keywords

deep learningmolecular spectraQM9transition statesinfrared spectrumraman spectrumUV-vis spectrummolecular tensorial propertiesquantum chemistrytheoretical quantum chemistryanalytical spectrometry

Citation

QM9S, a comprehensive quantum mechanical dataset of molecular spectra for machine learning