Name: WS22_sma Extended ID: WS22_sma__Jr-Zhang-Dral-Barbatti__DS_jz8yny1m7xer_0 Description: Configurations of sma 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/bd5d6dc9 Calculated Property Types: atomic_forces cauchy_stress energy Elements: C (42.11%) H (47.37%) N (5.26%) O (5.26%) Methods: DFT-PBE0 Software: Gaussian 09 Number of Configurations: 120,028 Number of Atoms: 2,280,532 Publication Link: https://doi.org/10.1038/s41597-023-01998-3 Data Source Link: https://doi.org/10.5281/zenodo.7032333