CHAOS supplies sigma-profiles plus geometries, IR spectra, heat capacities, entropies and NMR tensors for 53091 molecules via a single wB97X-D/def2-TZVP protocol, expanding public coverage by more than tenfold.
Improvement of prediction performance with conjoint molecular fingerprint in deep learning.Frontiers in pharmacology2020, 11, 606668
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CHAOS -- A Consistent Large-scale Database for Sigma-Profiles and Other Molecular Descriptors
CHAOS supplies sigma-profiles plus geometries, IR spectra, heat capacities, entropies and NMR tensors for 53091 molecules via a single wB97X-D/def2-TZVP protocol, expanding public coverage by more than tenfold.