Name: WS22_dmabn Extended ID: WS22_dmabn__Jr-Zhang-Dral-Barbatti__DS_srva1ami36vs_0 Description: Configurations of dmabn 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/ad4e82a6 Calculated Property Types: atomic_forces cauchy_stress energy Elements: C (42.86%) H (47.62%) N (9.52%) Methods: DFT-PBE0 Software: Gaussian 09 Number of Configurations: 119,994 Number of Atoms: 2,519,874 Publication Link: https://doi.org/10.1038/s41597-023-01998-3 Data Source Link: https://doi.org/10.5281/zenodo.7032333