agz7 dataset

AGZ7—a calculated organic chemistry building-block dictionary based on the AMON approach [Huang and von Lilienfeld,Nature Chemistry(2020)]. AGZ7records Cartesian coordinates of compositional and constitutional isomers, as well as properties for∼140k small organicmolecules obtained by systematically fragmenting all molecules of Zinc and the majority of GDB17 into smaller entities,saturating with hydrogens, and containing no more than 7 heavy atoms (excluding hydrogen atoms). AGZ7 cover the elements{H, B, C, N, O, F, Si, P, S, Cl, Br, Sn and I} and includes optimized geometries, total energy and its decomposition, Mullikenatomic charges, dipole moment vectors, quadrupole tensors, electronic spatial extent, eigenvalues of all occupied orbitals,LUMO, gap, isotropic polarizability, harmonic frequencies, reduced masses, force constants, IR intensity, normal coordinates,rotational constants, zero-point energy, internal energy, enthalpy, entropy, free energy, and heat capacity (all at ambientconditions) using B3LYP/cc-pVTZ.