Performance of SCAN density functional for a set of ionic liquid ion pairs

Karu, Karl; Mišin, Maksim; Ers, Heigo; Sun, Jianwei; Ivaništšev, Vladislav

doi:10.1002/qua.25582

Title: Performance of SCAN density functional for a set of ionic liquid ion pairs

Journal Article · 02 January 2018 · International Journal of Quantum Chemistry

DOI: https://doi.org/10.1002/qua.25582 · OSTI ID:1415505

^[1];

^[1]; Ers, Heigo ^[1]; Sun, Jianwei ^[2];

^[1]

Institute of Chemistry, University of Tartu, Ravila 14a Tartu 50411 Estonia
Department of Physics and Engineering Physics Tulane University New Orleans LA 70118

Abstract Computational chemistry is a powerful tool for the discovery of novel materials. In particular, it is used to simulate ionic liquids in search of electrolytes for electrochemical applications. Herein, the choice of the computational method is not trivial, as it has to be both efficient and accurate. Density functional theory methods with appropriate corrections for the systematic weaknesses can give precision close to that of the post‐Hartree–Fock coupled cluster methods with a fraction of their cost. Thence, we have evaluated the performance of a recently developed nonempirical strongly constrained and appropriately normed (SCAN) density functional on electronic structure calculations of ionic liquid ion pairs. The performance of SCAN and other popular functionals (PBE, M06‐L, B2PLYP) among with Grimme's dispersion correction and Boys–Bernardi basis set superposition error correction was compared to DLPNO‐CCSD(T)/CBS. We show that SCAN reproduces coupled‐cluster results for describing the employed dataset of 48 ion pairs.

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0012575

OSTI ID:: 1415505

Journal Information:: International Journal of Quantum Chemistry, Journal Name: International Journal of Quantum Chemistry Journal Issue: 13 Vol. 118; ISSN 0020-7608

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

References (56)

Computer-Aided Design of Ionic Liquids as CO ₂ Absorbents Firaha, Dzmitry S.; Hollóczki, Oldamur; Kirchner, Barbara Angewandte Chemie International Edition, Vol. 54, Issue 27 https://doi.org/10.1002/anie.201502296	journal	May 2015
The role of errors related to DFT methods in calculations involving ion pairs of ionic liquids Lage-Estebanez, Isabel; del Olmo, Lourdes; López, Rafael Journal of Computational Chemistry, Vol. 38, Issue 8 https://doi.org/10.1002/jcc.24707	journal	January 2017
The ORCA program system: The ORCA program system Neese, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1 https://doi.org/10.1002/wcms.81	journal	June 2011
Quantum Chemical Methods for the Prediction of Energetic, Physical, and Spectroscopic Properties of Ionic Liquids Izgorodina, Ekaterina I.; Seeger, Zoe L.; Scarborough, David L. A. Chemical Reviews, Vol. 117, Issue 10 https://doi.org/10.1021/acs.chemrev.6b00528	journal	January 2017
Efficient Calculation of Accurate Reaction Energies—Assessment of Different Models in Electronic Structure Theory Friedrich, Joachim Journal of Chemical Theory and Computation, Vol. 11, Issue 8 https://doi.org/10.1021/acs.jctc.5b00087	journal	July 2015
Molecular Response of 1-Butyl-3-Methylimidazolium Dicyanamide Ionic Liquid at the Graphene Electrode Interface Investigated by Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Xu, Siyun; Xing, Sirui; Pei, Shin-Shem The Journal of Physical Chemistry C, Vol. 119, Issue 46 https://doi.org/10.1021/acs.jpcc.5b08736	journal	November 2015
Ionic Liquids at Electrified Interfaces Fedorov, Maxim V.; Kornyshev, Alexei A. Chemical Reviews, Vol. 114, Issue 5 https://doi.org/10.1021/cr400374x	journal	March 2014
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures Řezáč, Jan; Riley, Kevin E.; Hobza, Pavel Journal of Chemical Theory and Computation, Vol. 7, Issue 8 https://doi.org/10.1021/ct2002946	journal	July 2011
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals Marom, Noa; Tkatchenko, Alexandre; Rossi, Mariana Journal of Chemical Theory and Computation, Vol. 7, Issue 12 https://doi.org/10.1021/ct2005616	journal	October 2011
Incremental CCSD(T)(F12*)\|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies Friedrich, Joachim; Hänchen, Julia Journal of Chemical Theory and Computation, Vol. 9, Issue 12 https://doi.org/10.1021/ct4008074	journal	November 2013
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory Liakos, Dimitrios G.; Sparta, Manuel; Kesharwani, Manoj K. Journal of Chemical Theory and Computation, Vol. 11, Issue 4 https://doi.org/10.1021/ct501129s	journal	March 2015
Application of Density Functional Theory and Vibrational Spectroscopy Toward the Rational Design of Ionic Liquids Katsyuba, Sergey A.; Zvereva, Elena E.; Vidiš, Ana The Journal of Physical Chemistry A, Vol. 111, Issue 2 https://doi.org/10.1021/jp064610i	journal	January 2007
New Insights into the Relationship between Ion-Pair Binding Energy and Thermodynamic and Transport Properties of Ionic Liquids Bernard, Uditha L.; Izgorodina, Ekaterina I.; MacFarlane, Douglas R. The Journal of Physical Chemistry C, Vol. 114, Issue 48 https://doi.org/10.1021/jp1048875	journal	July 2010
Hydrogen Bonding in 1-Butyl- and 1-Ethyl-3-methylimidazolium Chloride Ionic Liquids Skarmoutsos, Ioannis; Dellis, Dimitris; Matthews, Richard P. The Journal of Physical Chemistry B, Vol. 116, Issue 16 https://doi.org/10.1021/jp209485y	journal	April 2012
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir The Journal of Physical Chemistry A, Vol. 117, Issue 10 https://doi.org/10.1021/jp312644t	journal	March 2013
Structure of Isolated 1,4-Butanediol: Combination of MP2 Calculations, NBO Analysis, and Matrix-Isolation Infrared Spectroscopy Jesus, A. J. Lopes; Rosado, Mário T. S.; Reva, Igor The Journal of Physical Chemistry A, Vol. 112, Issue 20 https://doi.org/10.1021/jp7116196	journal	May 2008
Ion-Pair Binding Energies of Ionic Liquids: Can DFT Compete with Ab Initio-Based Methods? Izgorodina, Ekaterina I.; Bernard, Uditha L.; MacFarlane, Douglas R. The Journal of Physical Chemistry A, Vol. 113, Issue 25 https://doi.org/10.1021/jp8107649	journal	June 2009
Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids Borodin, Oleg The Journal of Physical Chemistry B, Vol. 113, Issue 33 https://doi.org/10.1021/jp905220k	journal	August 2009
Relation between Heat of Vaporization, Ion Transport, Molar Volume, and Cation−Anion Binding Energy for Ionic Liquids Borodin, Oleg The Journal of Physical Chemistry B, Vol. 113, Issue 36 https://doi.org/10.1021/jp9070357	journal	September 2009
Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening Cheng, Lei; Assary, Rajeev S.; Qu, Xiaohui The Journal of Physical Chemistry Letters, Vol. 6, Issue 2 https://doi.org/10.1021/jz502319n	journal	January 2015
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo Nature Chemistry, Vol. 8, Issue 9 https://doi.org/10.1038/nchem.2535	journal	June 2016
Applications of ionic liquids in the chemical industry Plechkova, Natalia V.; Seddon, Kenneth R. Chem. Soc. Rev., Vol. 37, Issue 1 https://doi.org/10.1039/B006677J	journal	January 2008
Energy applications of ionic liquids MacFarlane, Douglas R.; Tachikawa, Naoki; Forsyth, Maria Energy Environ. Sci., Vol. 7, Issue 1 https://doi.org/10.1039/C3EE42099J	journal	January 2014
Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields Salanne, Mathieu Physical Chemistry Chemical Physics, Vol. 17, Issue 22 https://doi.org/10.1039/C4CP05550K	journal	January 2015
Charting the known chemical space for non-aqueous lithium–air battery electrolyte solvents Husch, Tamara; Korth, Martin Physical Chemistry Chemical Physics, Vol. 17, Issue 35 https://doi.org/10.1039/C5CP02937F	journal	January 2015
Self-interaction error in DFT-based modelling of ionic liquids Lage-Estebanez, Isabel; Ruzanov, Anton; García de la Vega, José M. Physical Chemistry Chemical Physics, Vol. 18, Issue 3 https://doi.org/10.1039/C5CP05922D	journal	January 2016
Additive polarizabilities in ionic liquids Bernardes, Carlos E. S.; Shimizu, Karina; Lopes, José Nuno Canongia Physical Chemistry Chemical Physics, Vol. 18, Issue 3 https://doi.org/10.1039/C5CP06595J	journal	January 2016
Tests of second-generation and third-generation density functionals for thermochemical kineticsElectronic supplementary information (ESI) available: Mean errors for pure and hybrid DFT methods. See http://www.rsc.org/suppdata/cp/b3/b316260e/ Zhao, Yan; Pu, Jingzhi; Lynch, Benjamin J. Physical Chemistry Chemical Physics, Vol. 6, Issue 4 https://doi.org/10.1039/b316260e	journal	January 2004
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Weigend, Florian; Ahlrichs, Reinhart Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305 https://doi.org/10.1039/b508541a	journal	January 2005
A simple physical model for the simultaneous rationalisation of melting points and heat capacities of ionic liquids Zvereva, Elena E.; Katsyuba, Sergey A.; Dyson, Paul J. Physical Chemistry Chemical Physics, Vol. 12, Issue 41 https://doi.org/10.1039/c0cp00881h	journal	January 2010
Towards large-scale, fully ab initio calculations of ionic liquids Izgorodina, Ekaterina I. Physical Chemistry Chemical Physics, Vol. 13, Issue 10 https://doi.org/10.1039/c0cp02315a	journal	January 2011
A new force field model for the simulation of transport properties of imidazolium-based ionic liquids Chaban, Vitaly V.; Voroshylova, Iuliia V.; Kalugin, Oleg N. Physical Chemistry Chemical Physics, Vol. 13, Issue 17 https://doi.org/10.1039/c0cp02778b	journal	January 2011
Performance of dispersion-corrected density functional theory for the interactions in ionic liquids Grimme, Stefan; Hujo, Waldemar; Kirchner, Barbara Physical Chemistry Chemical Physics, Vol. 14, Issue 14 https://doi.org/10.1039/c2cp24096c	journal	January 2012
Assessment of Kohn–Sham density functional theory and Møller–Plesset perturbation theory for ionic liquids Zahn, Stefan; MacFarlane, Douglas R.; Izgorodina, Ekaterina I. Physical Chemistry Chemical Physics, Vol. 15, Issue 32 https://doi.org/10.1039/c3cp51682b	journal	January 2013
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies Grimme, Stefan The Journal of Chemical Physics, Vol. 118, Issue 20 https://doi.org/10.1063/1.1569242	journal	May 2003
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements Peterson, Kirk A.; Figgen, Detlev; Goll, Erich The Journal of Chemical Physics, Vol. 119, Issue 21 https://doi.org/10.1063/1.1622924	journal	December 2003
A post-Hartree–Fock model of intermolecular interactions Johnson, Erin R.; Becke, Axel D. The Journal of Chemical Physics, Vol. 123, Issue 2 https://doi.org/10.1063/1.1949201	journal	July 2005
Semiempirical hybrid density functional with perturbative second-order correlation Grimme, Stefan The Journal of Chemical Physics, Vol. 124, Issue 3 https://doi.org/10.1063/1.2148954	journal	January 2006
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections Johnson, Erin R.; Becke, Axel D. The Journal of Chemical Physics, Vol. 124, Issue 17 https://doi.org/10.1063/1.2190220	journal	May 2006
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions Zhao, Yan; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101 https://doi.org/10.1063/1.2370993	journal	November 2006
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Krishnan, R.; Binkley, J. S.; Seeger, R. The Journal of Chemical Physics, Vol. 72, Issue 1 https://doi.org/10.1063/1.438955	journal	January 1980
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18 McLean, A. D.; Chandler, G. S. The Journal of Chemical Physics, Vol. 72, Issue 10, p. 5639-5648 https://doi.org/10.1063/1.438980	journal	May 1980
Fully optimized contracted Gaussian basis sets for atoms Li to Kr Schäfer, Ansgar; Horn, Hans; Ahlrichs, Reinhart The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463096	journal	August 1992
Gedanken densities and exact constraints in density functional theory Perdew, John P.; Ruzsinszky, Adrienn; Sun, Jianwei The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4870763	journal	May 2014
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters Hui, Kerwin; Chai, Jeng-Da The Journal of Chemical Physics, Vol. 144, Issue 4 https://doi.org/10.1063/1.4940734	journal	January 2016
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Boys, S.F.; Bernardi, F. Molecular Physics, Vol. 19, Issue 4, p. 553-566 https://doi.org/10.1080/00268977000101561	journal	October 1970
The simulation of imidazolium-based ionic liquids† Hunt, P. A. Molecular Simulation, Vol. 32, Issue 1 https://doi.org/10.1080/08927020500486627	journal	January 2006
Molecular simulation of ionic liquids: current status and future opportunities Maginn, E. J. Journal of Physics: Condensed Matter, Vol. 21, Issue 37 https://doi.org/10.1088/0953-8984/21/37/373101	journal	August 2009
Restructuring of the electrical double layer in ionic liquids upon charging Ivaništšev, V.; Kirchner, K.; Kirchner, T. Journal of Physics: Condensed Matter, Vol. 27, Issue 10 https://doi.org/10.1088/0953-8984/27/10/102101	journal	February 2015
Molecular dynamics simulation of the behaviour of water in nano-confined ionic liquid–water mixtures Docampo-Álvarez, B.; Gómez-González, V.; Montes-Campos, H. Journal of Physics: Condensed Matter, Vol. 28, Issue 46 https://doi.org/10.1088/0953-8984/28/46/464001	journal	September 2016
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction Brandenburg, J. G.; Bates, J. E.; Sun, J. Physical Review B, Vol. 94, Issue 11 https://doi.org/10.1103/PhysRevB.94.115144	journal	September 2016
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Predictions of Physicochemical Properties of Ionic Liquids with DFT Karu, Karl; Ruzanov, Anton; Ers, Heigo Computation, Vol. 4, Issue 3 https://doi.org/10.3390/computation4030025	journal	July 2016

Similar Records

Rethinking CO adsorption on transition-metal surfaces: Effect of density-driven self-interaction errors

Journal Article · 2019 · Physical Review B · OSTI ID:1611875

Patra, Abhirup; Peng, Haowei; Sun, Jianwei; +1 more

Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO{sub 2}-benzene complex

Journal Article · 2014 · Journal of Chemical Physics · OSTI ID:22253443

Witte, Jonathon; Head-Gordon, Martin

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms

Journal Article · 2020 · Journal of Chemical Physics · OSTI ID:1657628

Kumar, Ashutosh; Neese, Frank; Valeev, Edward F.

Title: Performance of SCAN density functional for a set of ionic liquid ion pairs

Citation Formats

References (56)

Similar Records

Related Subjects