A new 186k-molecule dataset with B3LYP/TZVP spectra and dynamics that improves learned IR, Raman and NMR simulation over the prior QM9S dataset.
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QMe14S, A Comprehensive and Efficient Spectral Dataset for Small Organic Molecules
A new 186k-molecule dataset with B3LYP/TZVP spectra and dynamics that improves learned IR, Raman and NMR simulation over the prior QM9S dataset.