QM Dataset for Atomic Multipoles

Abstract

A dataset of 1'013'949 conformations featuring 311'781 molecules covering elements {H, C, N, O, F, S, Cl} with up to 20 heavy atoms including potential energies, gradients, and MBIS multipoles. The first part contains molecules taken from ChEMBL, part 2 contains molecules taken from GDB11 and a dimer dataset. The electrostatic potential surfaces are provided for the molecules in the test set (see associated publication for details). Conformations were generated with RDKit and calculations were run with PSI4. Level of Theory: PBE0-D3BJ/def2-TZVP