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The second property is solvation energies for 39 different solvents, which we estimate for 18361 molecules connected to battery design (Electrolyte Genome Project dataset), 309463 randomly chosen molecules with up to 17 non-hydrogen atoms C, N, O, S, and halogens (GDB17 dataset), as well as 88418 atoms-in-molecules of the ZINC database of commercially available compounds and 37772 atoms-in-molecules of GDB17. For these calculations we used the COnductor-like Screening MOdel for Real Solvents (COSMO-RS) method; we additionally provide estimates of gas-phase atomization energies, as well as information about conformers considered during the COSMO-RS calculations, namely coordinates, energies, and dipole moments.<\/jats:p>","DOI":"10.1088\/2632-2153\/adf595","type":"journal-article","created":{"date-parts":[[2025,7,29]],"date-time":"2025-07-29T22:51:48Z","timestamp":1753829508000},"page":"030602","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":1,"title":["Calculated solvation and ionization energies for thousands of organic molecules relevant to battery design"],"prefix":"10.1088","volume":"6","author":[{"given":"Jan","family":"Weinreich","sequence":"first","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0943-3051","authenticated-orcid":true,"given":"Konstantin","family":"Karandashev","sequence":"additional","affiliation":[]},{"given":"Daniel Jose","family":"Arismendi Arrieta","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2352-0458","authenticated-orcid":true,"given":"Kersti","family":"Hermansson","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7419-0466","authenticated-orcid":true,"given":"O Anatole","family":"von Lilienfeld","sequence":"additional","affiliation":[]}],"member":"266","published-online":{"date-parts":[[2025,8,7]]},"reference":[{"key":"mlstadf595bib1","doi-asserted-by":"publisher","first-page":"434","DOI":"10.1016\/j.ensm.2020.06.033","volume":"31","author":"Liu","year":"2020","journal-title":"Energy Storage Mater."},{"key":"mlstadf595bib2","doi-asserted-by":"publisher","first-page":"3904","DOI":"10.1039\/D2TA07148G","volume":"11","author":"Jha","year":"2023","journal-title":"J. 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