
    QM7b is a dataset constructed from subsets of the GDB-13 database (
    stable and synthetically accessible organic molecules),
    containing up to seven “heavy” atoms.
    The molecules conformation are optimized using DFT at the
    PBE0/def2-TZVP level of theory.

    Chemical species:
        [C, N, O, S, Cl, H]

    