  Due to rapid advancements in deep learning techniques, the demand for
large-volume high-quality databases grows significantly in chemical research.
We developed a quantum-chemistry database that includes 443,106 small organic
molecules with sizes up to 10 heavy atoms including carbon (C), nitrogen (N),
oxygen (O), and fluorine (F). Ground-state geometry optimizations and frequency
calculations of all compounds were performed at the B3LYP/6-31G* level with the
BJD3 dispersion correction, while the excited-state single-point calculations
were conducted at the $\omega$B97X-D/6-31G* level. Totally twenty seven
molecular properties, such as geometric, thermodynamic, electronic and
energetic properties, were gathered from these calculations. Meanwhile, we also
established a comprehensive protocol for the construction of a high-volume
quantum-chemistry database. Our QCDGE (Quantum Chemistry Database with Ground-
and Excited-State Properties) database contains a substantial volume of data,
exhibits high chemical diversity, and most importantly includes excited-state
information. This database, along with its construction protocol, is expected
to have a significant impact on the broad applications of machine learning
studies across different fields of chemistry, especially in the area of
excited-state research.
