QMEnum-2-3

QMEnum-2-3: Systematic Qauntum Chemistry Dataset for Small Molecules This dataset contains 338,616 quantum chemistry calculations for 112,958 systematically enumerated molecules with 2-3 heavy atoms, covering all elements from H through Ar (first three periods of the periodic table). Key Features: Comprehensive coverage: neutral, charged (±1, ±2), radicals, noble gas species Three theory levels: Hartree-Fock, B3LYP, ωB97X-D Three basis sets: STO-3G, 6-31G*, DEF2-SVP Complete electronic structure: energies, atomic forces, density matrices, MO coefficients, Mulliken populations, ... UFF-optimized geometries (non-equilibrium structures) Dataset Structure: 2-node subset: 2,960 molecules, 8,973 calculations 3-node subset: 109,998 molecules, 329,643 calculations Ideal for machine learning benchmarks, electron correlation studies, and exploring geometry-electronic structure relationships.