Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids

No Thumbnail Available
File version
Author(s)
Kim, Minho
Gould, Tim
Izgorodina, Ekaterina I
Rocca, Dario
Lebègue, Sébastien
Griffith University Author(s)
Primary Supervisor
Other Supervisors
Editor(s)
Date
2021
Size
File type(s)
Location
License
Abstract

We test a number of dispersion corrected versatile Generalized Gradient Approximation (GGA) and meta-GGA functionals for their ability to predict the interactions of ionic liquids, and show that most can achieve energies within 1 kcal mol-1 of benchmarks. This compares favorably with an accurate dispersion corrected hybrid, ωB97X-V. Our tests also reveal that PBE (Perdew-Burke-Ernzerhof GGA) calculations using the plane-wave projector augmented wave method and Gaussian Type Orbitals (GTOs) differ by less than 0.6 kJ mol-1 for ionic liquids, despite ions being difficult to evaluate in periodic cells - thus revealing that GTO benchmarks may be used also for plane-wave codes. Finally, the relatively high success of explicit van der Waals density functionals, compared to elemental and ionic dispersion models, suggests that improvements are required for low-cost dispersion correction models of ions.

Journal Title

Physical Chemistry Chemical Physics

Conference Title
Book Title
Edition
Volume

23

Issue

45

Thesis Type
Degree Program
School
Publisher link
Patent number
Funder(s)
Grant identifier(s)
Rights Statement
Rights Statement
Item Access Status
Note
Access the data
Related item(s)
Subject

Chemical sciences

Engineering

Physical sciences

Persistent link to this record
Citation

Kim, M; Gould, T; Izgorodina, EI; Rocca, D; Lebègue, S, Establishing the accuracy of density functional approaches for the description of noncovalent interactions in ionic liquids, Physical Chemistry Chemical Physics, 2021, 23 (45), pp. 25558-25564

Collections