Name: WS22_toluene Extended ID: WS22_toluene__Jr-Zhang-Dral-Barbatti__DS_ztubsom32o4f_0 Description: Configurations of toluene from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program. Authors: Max Pinheiro Jr Shuang Zhang Pavlo O. Dral Mario Barbatti DOI: 10.60732/c6e1f25a Calculated Property Types: atomic_forces energy Elements: C (46.67%) H (53.33%) Methods: DFT-PBE0 Software: Gaussian 09 Number of Configurations: 99,995 Number of Atoms: 1,499,925 Publication Link: https://doi.org/10.1038/s41597-023-01998-3 Data Source Link: https://doi.org/10.5281/zenodo.7032333