alexa Semiempirical hybrid functional with improved performance in an extensive chemical assessment.
Chemical Engineering

Chemical Engineering

Journal of Thermodynamics & Catalysis

Author(s): Keal TW, Tozer DJ, Keal TW, Tozer DJ

Abstract Share this page

Abstract It is demonstrated that there is still scope for improvement in the quality of conventional, semiempirical hybrid exchange-correlation functionals in density-functional theory. A new functional, denoted B97-3, is determined from a fit to eight chemical properties (316 data points). For a series of 25 chemical assessments (850 data points) including 17 assessments and 10 chemical properties absent from the fitting data, B97-3 provides the lowest or joint-lowest mean absolute error on 15 occasions, compared to 6, 5, and 4 occasions for B3LYP, PBE0, and B97-2, respectively [A. D. Becke, J. Chem. Phys. 98, 5648 (1993); M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999); C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999); P. J. Wilson, T. J. Bradley, and D. J. Tozer, J. Chem. Phys. 115, 9233 (2001)]. Mean absolute errors from B97-3 are, on average, 21\%, 18\%, and 12\% smaller than from these three functionals. The most notable improvements are obtained for classical reaction barriers, where the error reductions are 60\%, 54\%, and 27\%.
This article was published in J Chem Phys and referenced in Journal of Thermodynamics & Catalysis

Relevant Expert PPTs

Relevant Speaker PPTs

Recommended Conferences

  • Global Conference on Physical Chemistry
    September 18-19, 2017 Dublin, Ireland
  • 2nd International Conference on Applied Chemistry
    October 16-17, 2017 Toronto, Canada
  • 2nd International Conference and Exhibition on Polymer Chemistry
    November 06-08, 2017 Chicago, USA
  • International Conference on Nuclear Chemistry
    December 8-9 , 2016 San Antonio, Texas, USA

Relevant Topics

Peer Reviewed Journals
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version