Validation of dispersion-corrected density functional theory approaches for ionic liquid systems

The Journal of Physical Chemistry. a
Stefan Zahn, Barbara Kirchner

Abstract

The performance of several general gradient approximation, meta general gradient approximation, and hybrid functionals is tested against Møller-Plesset perturbation theory second-order for ionic liquid systems. Additionally, two dispersion-corrected approaches (addition of van der Waals forces by a 1/r(6) term and employing a dispersion-corrected atom-center dispersion pseudopotential) were studied. For the 1-butyl-3-methylimidazolium cation neglecting dispersion results in different trends for structural stabilities. The two applied correction schemes for density functional theory improve the results tremendously. Investigating several 1-butyl-3-methylimidazolium dicianamide ion pairs shows a mean absolute deviation from Møller-Plesset perturbation theory of 35.7 kJ/mol for Hartree-Fock and up to 33.2 kJ/mol for the density functional theory methods. The dispersion-corrected methods reduce the mean absolute deviation to less than 10 kJ/mol. Comparing adducts of the 1-ethyl-3-methylimidazolium dicianamide ion pair with Diels-Alder educts (cyclopentadiene and methylacrylate) shows similar energetic differences as for the ion pairs. Furthermore large deviations in geometries for the intermolecular distances were found for the Har...Continue Reading

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Citations

Jun 10, 2010·Physical Chemistry Chemical Physics : PCCP·Sebastian B C LehmannBarbara Kirchner
Feb 11, 2010·Physical Chemistry Chemical Physics : PCCP·Heiko NiedermeyerPatricia A Hunt
Feb 2, 2011·Physical Chemistry Chemical Physics : PCCP·Ekaterina I Izgorodina
Mar 31, 2011·Chemical Communications : Chem Comm·B L BhargavaMichael L Klein
Jul 20, 2011·Physical Chemistry Chemical Physics : PCCP·Stefan ZahnBarbara Kirchner
Jun 7, 2011·Physical Chemistry Chemical Physics : PCCP·A Maiti, R D Rogers
Mar 2, 2012·Physical Chemistry Chemical Physics : PCCP·Stefan GrimmeBarbara Kirchner
Jul 16, 2013·Physical Chemistry Chemical Physics : PCCP·Mircea OlteanVasile Chiş
Jul 11, 2013·Physical Chemistry Chemical Physics : PCCP·Stefan ZahnEkaterina I Izgorodina
Jan 11, 2014·Physical Chemistry Chemical Physics : PCCP·Richard P MatthewsPatricia A Hunt
May 6, 2015·Physical Chemistry Chemical Physics : PCCP·Gregorio GarcíaSantiago Aparicio
Dec 23, 2015·Physical Chemistry Chemical Physics : PCCP·Isabel Lage-EstebanezVladislav B Ivaništšev
Oct 21, 2014·Journal of Chemical Theory and Computation·Matthew A AddicoatAlister J Page
Sep 20, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Martin BrehmBarbara Kirchner
Nov 20, 2015·The Journal of Physical Chemistry. a·Faina Dubnikova, Yehuda Zeiri
Feb 18, 2016·The Journal of Physical Chemistry. B·Henry Weber, Barbara Kirchner
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Jan 3, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Oldamur HollóczkiBarbara Kirchner
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Mar 3, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Alfonso S PensadoBarbara Kirchner
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Oct 24, 2009·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Beatriz Martín-LlorenteRafael Escribano
Jan 1, 2014·Chemistry : a European Journal·Martin ThomasBarbara Kirchner
Sep 25, 2015·Physical Chemistry Chemical Physics : PCCP·Gregorio GarcíaSantiago Aparicio
Jul 18, 2015·Physical Chemistry Chemical Physics : PCCP·Laura Katharina Scarbath-EversStefan Zahn
Mar 31, 2015·Physical Chemistry Chemical Physics : PCCP·Richard P MatthewsPatricia A Hunt
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