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Updated: Jun 8, 2026

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

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Rung 3.5 density functionals.

Benjamin G Janesko1

  • 1Department of Chemistry, Texas Christian University, Fort Worth, Texas 76109, USA. b.janesko@tcu.edu

The Journal of Chemical Physics
|September 21, 2010
PubMed
Summary
This summary is machine-generated.

Researchers developed new Rung 3.5 functionals for Kohn-Sham density functional theory. These approximate functionals offer improved accuracy for molecular thermochemistry and kinetics, bridging the gap between simpler and more complex methods.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Kohn-Sham density functional theory (KS-DFT) relies on approximations for exchange-correlation functionals.
  • Existing functionals are categorized on Jacob's ladder, with higher rungs offering improved accuracy but increased complexity.
  • Semilocal functionals (Rungs 1-3) and fully nonlocal functionals (Rung 4) represent different levels of approximation.

Purpose of the Study:

  • To introduce a new class of approximate exchange-correlation functionals, termed Rung 3.5.
  • To position these functionals as intermediate in complexity and accuracy between semilocal and global hybrid functionals.
  • To evaluate the performance of Rung 3.5 functionals for molecular thermochemistry and kinetics.

Main Methods:

  • Development of Rung 3.5 functionals where exchange-correlation energy density depends linearly on the nonlocal one-particle density matrix.
  • Utilizing a model for exchange previously proposed by Janesko et al.
  • Incorporating two empirical parameters into the functional design.

Main Results:

  • Rung 3.5 functionals achieve accuracy intermediate between parent semilocal functionals and global hybrids.
  • The best Rung 3.5 functional yielded mean absolute errors of 5.7 kcal/mol for G3/99 thermochemistry.
  • Errors for reaction barriers were 5.2 kcal/mol (hydrogen transfer) and 5.7 kcal/mol (non-hydrogen transfer).

Conclusions:

  • Rung 3.5 functionals represent a viable step on Jacob's ladder for KS-DFT.
  • These functionals offer a good balance between computational cost and predictive accuracy.
  • The developed functionals show promise for accurate predictions of chemical properties.