2020
DOI: 10.1021/acs.jctc.0c00549
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A Systematic Study of DFT Performance for Geometry Optimizations of Ionic Liquid Clusters

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 b… Show more

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Cited by 41 publications
(25 citation statements)
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“…For the spectrum of Fe 2p (Fig. 11) in the presence of the product P1, there is the presence of a doublet: 712 eV (Fe 2p1/2) and 725 eV (Fe 2p3/2), which confirms the oxidation of the surface of carbon steel [70][71]. Also, two little peaks, the first one at 707 eV characteristic of Fe 0 and the second one appears at 719 eV (Fe(III)) [66].…”
Section: X-ray Photoelectron Spectroscopymentioning
confidence: 75%
“…For the spectrum of Fe 2p (Fig. 11) in the presence of the product P1, there is the presence of a doublet: 712 eV (Fe 2p1/2) and 725 eV (Fe 2p3/2), which confirms the oxidation of the surface of carbon steel [70][71]. Also, two little peaks, the first one at 707 eV characteristic of Fe 0 and the second one appears at 719 eV (Fe(III)) [66].…”
Section: X-ray Photoelectron Spectroscopymentioning
confidence: 75%
“…Regarding the first source of error, the dispersion-corrected range-separated functional used here is among the highest performing in benchmarks of conformational energetics and cluster interactions for organic species. 62,[68][69][70][71][72] Nevertheless, even modern functionals have documented deficiencies for aqueous solutions and reaction barriers that would require higher fidelity training data for models of water or reactive force-fields, which are beyond the present scope. Thus, for the current study, we acknowledge this potential source of error but consider it negligible in comparison with the representability errors associated with the simple functional form of the force-field.…”
Section: Resultsmentioning
confidence: 97%
“…Thus, the errors in TAFFI-gen predictions can be decomposed into errors associated with the underlying DFT parametrization data and representability errors associated with the limited functional form of the force field. Regarding the first source of error, the dispersion-corrected range-separated functional used here is among the highest performing in benchmarks of conformational energetics and cluster interactions for organic species. , Nevertheless, even modern functionals have documented deficiencies for aqueous solutions and reaction barriers that would require higher fidelity training data for models of water or reactive force fields, which are beyond the present scope. Thus, for the current study, we acknowledge this potential source of error but consider it negligible in comparison with the representability errors associated with the simple functional form of the force field.…”
Section: Resultsmentioning
confidence: 99%