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• W3082724875 endingPage "6753" @default.
• W3082724875 startingPage "6735" @default.
• W3082724875 abstract "Clusters of two ion pairs of imidazolium-based ionic liquids were optimized with 43 different levels of theory, including DFT functionals and MP2-based methods combined with varying Dunning's basis sets, and added dispersion corrections. Better preforming DFT functionals were then applied to clusters consisting of four ion pairs. Excellent performance of some DFT functionals for the two ion pair clusters did not always match that of the four ion-paired clusters despite interionic distances remaining constant between the optimized two and four ion-paired clusters of the same ionic liquid. Combinations of DFT functional and basis set such as ωB97X-D/cc-pVDZ, M06-2X/aug-cc-pVDZ, B3LYP-D3/cc-pVTZ, and TPSS-D3/cc-pVTZ gave excellent results for geometry optimization of two ion-paired clusters of imidazolium ionic liquids but gave larger deviations when applied to the four ion-paired clusters of varying ionic liquids. Empirical dispersion corrections were seen to be crucial in correctly capturing correlation effects in the studied ionic liquid clusters, becoming more important in larger clusters. Dunning's double-ζ basis set, cc-pVDZ, is associated with the smallest root mean squared deviations for geometries; however, it also produces the largest deviations in total electronic energies. ωB97X-D and M06-2X produced the best performance with the augmented version of this basis set. The triple-ζ basis set, cc-pVTZ, leads to the best performance of most of the DFT functionals (especially the dispersion-corrected ones) used, whereas its augmented version, aug-cc-pVTZ, was not seen to improve results. The combinations of functional and basis set that gave the best geometry and energetics in both two and four ion-paired clusters were PBE-D3/cc-pVTZ, ωB97X-D/aug-cc-pVDZ, and BLYP-D3/cc-pVTZ. All three combinations are recommended for geometry optimizations of larger clusters of ionic liquids. PBE-D3/cc-pVTZ performed the best with an average deviation of 2.3 kJ mol-1 and a standard deviation of 3.4 kJ mol-1 for total electronic energy when applied to four ion-paired clusters. Geometries optimized with FMO2-SRS-MP2/cc-pVTZ produced total energy within 2.0 kJ mol-1 off the benchmark in two ion-paired clusters, with the cc-pVDZ basis set performing unsurprisingly poorly with the same method. The error increased to 4.8 kJ mol-1 on average in four ion-paired clusters, with the smallest RMSD deviations in geometries when compared to the benchmark ones. This study is the first report that investigated the performance of DFT functionals for two and four ion-paired clusters of a wide range of ionic liquids consisting of commonly used cations such as pyrrolidinium, imidazolium, pyridinium, and ammonium. It also identified the importance of assessing the performance of quantum chemical methods for ionic liquids on a variety of cation-anion combinations." @default.
• W3082724875 created "2020-09-08" @default.
• W3082724875 creator A5028309742 @default.
• W3082724875 creator A5060103358 @default.
• W3082724875 date "2020-08-31" @default.
• W3082724875 modified "2023-10-13" @default.
• W3082724875 title "A Systematic Study of DFT Performance for Geometry Optimizations of Ionic Liquid Clusters" @default.
• W3082724875 cites W1628712217 @default.
• W3082724875 cites W1818795018 @default.
• W3082724875 cites W1964492496 @default.
• W3082724875 cites W1967437536 @default.
• W3082724875 cites W1974214917 @default.
• W3082724875 cites W1976496891 @default.
• W3082724875 cites W1981368803 @default.
• W3082724875 cites W1985688833 @default.
• W3082724875 cites W1986318301 @default.
• W3082724875 cites W1987684940 @default.
• W3082724875 cites W1992934726 @default.
• W3082724875 cites W1993077801 @default.
• W3082724875 cites W1998613783 @default.
• W3082724875 cites W2000578803 @default.
• W3082724875 cites W2001495707 @default.
• W3082724875 cites W2002150668 @default.
• W3082724875 cites W2005211800 @default.
• W3082724875 cites W2005307077 @default.
• W3082724875 cites W2014068089 @default.
• W3082724875 cites W2015926027 @default.
• W3082724875 cites W2021610921 @default.
• W3082724875 cites W2023271753 @default.
• W3082724875 cites W2027672471 @default.
• W3082724875 cites W2030413904 @default.
• W3082724875 cites W2030429141 @default.
• W3082724875 cites W2030687437 @default.
• W3082724875 cites W2032719166 @default.
• W3082724875 cites W2037468209 @default.
• W3082724875 cites W2039821587 @default.
• W3082724875 cites W2044591029 @default.
• W3082724875 cites W2044940178 @default.
• W3082724875 cites W2045250499 @default.
• W3082724875 cites W2045386163 @default.
• W3082724875 cites W2047850266 @default.
• W3082724875 cites W2051065931 @default.
• W3082724875 cites W2057831874 @default.
• W3082724875 cites W2059069461 @default.
• W3082724875 cites W2061713295 @default.
• W3082724875 cites W2065024506 @default.
• W3082724875 cites W2065969661 @default.
• W3082724875 cites W2066182614 @default.
• W3082724875 cites W2069006374 @default.
• W3082724875 cites W2069507544 @default.
• W3082724875 cites W2070203126 @default.
• W3082724875 cites W2071391821 @default.
• W3082724875 cites W2071856913 @default.
• W3082724875 cites W2080701398 @default.
• W3082724875 cites W2082708616 @default.
• W3082724875 cites W2086957099 @default.
• W3082724875 cites W2092157292 @default.
• W3082724875 cites W2095148640 @default.
• W3082724875 cites W2096780261 @default.
• W3082724875 cites W2100550886 @default.
• W3082724875 cites W2100906202 @default.
• W3082724875 cites W2108592863 @default.
• W3082724875 cites W2110611417 @default.
• W3082724875 cites W2112850441 @default.
• W3082724875 cites W2128729126 @default.
• W3082724875 cites W2140886907 @default.
• W3082724875 cites W2143981217 @default.
• W3082724875 cites W2150697053 @default.
• W3082724875 cites W2154042463 @default.
• W3082724875 cites W2164065255 @default.
• W3082724875 cites W2171445884 @default.
• W3082724875 cites W2256660323 @default.
• W3082724875 cites W2281714667 @default.
• W3082724875 cites W2281848330 @default.
• W3082724875 cites W2289855849 @default.
• W3082724875 cites W2320020202 @default.
• W3082724875 cites W2324514198 @default.
• W3082724875 cites W2411923142 @default.
• W3082724875 cites W2469610487 @default.
• W3082724875 cites W2480785245 @default.
• W3082724875 cites W2556188656 @default.
• W3082724875 cites W2558559315 @default.
• W3082724875 cites W2563597895 @default.
• W3082724875 cites W2566574268 @default.
• W3082724875 cites W2573471634 @default.
• W3082724875 cites W2578339880 @default.
• W3082724875 cites W2582817660 @default.
• W3082724875 cites W2584013293 @default.
• W3082724875 cites W2586605606 @default.
• W3082724875 cites W2593761649 @default.
• W3082724875 cites W2601092525 @default.
• W3082724875 cites W2613386458 @default.
• W3082724875 cites W2639728117 @default.
• W3082724875 cites W2663594364 @default.
• W3082724875 cites W2756601752 @default.
• W3082724875 cites W2762790560 @default.
• W3082724875 cites W2768986321 @default.
• W3082724875 cites W2770489906 @default.

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