Data Accessibility: The ANI-1x and ANI-1ccx data sets are available in a single HDF5 file, accessible via Figshare at . A Python script (example_loader.py) provided in a publicly accessible GitHub repository datasets can be used to access the data. The data set includes various properties such as energies (multiple types), forces, electronic multipole moments, and charges. These properties were calculated using three primary electronic structure methods: ωB97X/6-31G*, ωB97X/def2-TZVPP, and CCSD(T)*/CBS. All ωB97X/6-31G* calculations were performed using the Gaussian 09 electronic structure package, while ωB97X/def2-TZVPP and CCSD(T)*/CBS calculations were conducted using the ORCA software package. .