Notice:

Users can select the desired database from the options in the upper right corner. Currently, there are six databases available: Cation, Anion, IL (Ionic Liquid), Electrolyte, Li-electrolyte, and Salt (Li+, Na+, K+ salt).

• Cation Database: Contains 431 entries of cation data, where all cations are monovalent (+1 charge). The SMILES is sourced from the ILthermo database.
• Anion Database: Contains 63 entries of anion data, where all anions are monovalent (-1 charge). The SMILES is sourced from the ILthermo database.
• IL (Ionic Liquid) Database: Contains 1065 entries of ionic liquid data, with both anions and cations being monovalent. The SMILES is sourced from the ILthermo database.
• Li-electrolyte Database: Contains 4198 entries of quantum chemistry calculation results for dimers formed by Li+ and organic electrolytes. The SMILES of the electrolytes is sourced from the publication: Data-Driven Insight into the Reductive Stability of Ion−Solvent Complexes in Lithium Battery Electrolytes.
• Salt Database: Contains 499 entries of salts formed by Li+, Na+, and K+ with corresponding anions. The anions’ SMILES is sourced from the ILthermo database.

References:

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3. Wang, J.; Wang, Y. Strategies to Improve the Quantum Computation Accuracy for Electrochemical Windows of Ionic Liquids. J. Phys. Chem. B 2024, 128, 1943-1952.
4. Li, K.; Wang, J.; Song, Y.; Wang, Y. Machine learning-guided discovery of ionic polymer electrolytes for lithium metal batteries. Nat. Commun. 2023, 14, 2789.
5. Hehre, W. J.; Ditchfield, R.; Pople, J. A. Self—consistent molecular orbital methods. XII. Further extensions of Gaussian—type basis sets for use in molecular orbital studies of organic molecules. J. Chem. Phys. 1972, 56, 2257-2261.
6. Goerigk, L.; Grimme, S. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions. Phys. Chem. Chem. Phys. 2011, 13, 6670-6688.
7. Zhao, Y.; Truhlar, D. G. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor. Chem. Acc. 2008, 120, 215-241.
8. Hanson, R. M.; Prilusky, J.; Renjian, Z.; Nakane, T.; Sussman, J. L. JSmol and the Next-Generation Web-Based Representation of 3D Molecular Structure as Applied to Proteopedia. Israel Journal of Chemistry 2013, 53, 207-216.
9. Probst, D.; Reymond, J.-L. SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript. Journal of Chemical Information and Modeling 2018, 58, 1-7.