QCDGE_CI: Quantum Chemistry Dataset with Ground-state and Conical-Intersection Structures

Conical intersections(CIs) play central roles in photoinduced reactions. However, comprehensive conical-intersection datasets that could advance our understanding of excited-state reaction processes remain scarce. To address this gap, we constructed a quantumchemistry dataset containing ground-state and conical-intersection structures of small molecules (up to ten heavy atoms: C, N, O, F). Ground-state geometries were optimized at the semi-empirical OM2 level, with single-point energies calculated at the OM2/MRCI level. Conical-intersection geometries and energies were also computed at the OM2/MRCI level. This dataset is designed to enable a deep integration of photochemistry with machine learning, bridging the gap between photochemical insight and data-driven approaches.