Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

Yan Zhao; Donald G. Truhlar

doi:10.1021/jp050536c

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

The Journal of Physical Chemistry A ◽

10.1021/jp050536c ◽

2005 ◽

Vol 109 (25) ◽

pp. 5656-5667 ◽

Cited By ~ 932

Author(s):

Yan Zhao ◽

Donald G. Truhlar

Keyword(s):

Density Functionals ◽

Nonbonded Interactions ◽

Thermochemical Kinetics

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Development of density functionals for thermochemical kinetics

The Journal of Chemical Physics ◽

10.1063/1.1774975 ◽

2004 ◽

Vol 121 (8) ◽

pp. 3405-3416 ◽

Cited By ~ 1005

Author(s):

A. Daniel Boese ◽

Jan M. L. Martin

Keyword(s):

Density Functionals ◽

Thermochemical Kinetics

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Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions

International Reviews in Physical Chemistry ◽

10.1080/0144235x.2010.542618 ◽

2011 ◽

Vol 30 (1) ◽

pp. 115-160 ◽

Cited By ~ 93

Author(s):

Igor Ying Zhang ◽

Xin Xu

Keyword(s):

Density Functional ◽

Accurate Description ◽

Nonbonded Interactions ◽

Thermochemical Kinetics ◽

Hybrid Density Functional

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Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

Journal of Chemical Theory and Computation ◽

10.1021/ct0502763 ◽

2006 ◽

Vol 2 (2) ◽

pp. 364-382 ◽

Cited By ~ 2503

Author(s):

Yan Zhao ◽

Nathan E. Schultz ◽

Donald G. Truhlar

Keyword(s):

Constraint Satisfaction ◽

Noncovalent Interactions ◽

Density Functionals ◽

Thermochemical Kinetics

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals

Theoretical Chemistry Accounts ◽

10.1007/s00214-007-0401-8 ◽

2008 ◽

Vol 119 (5-6) ◽

pp. 525-525 ◽

Cited By ~ 139

Author(s):

Yan Zhao ◽

Donald G. Truhlar

Keyword(s):

Excited States ◽

Noncovalent Interactions ◽

Main Group ◽

Density Functionals ◽

Transition Elements ◽

Systematic Testing ◽

Thermochemical Kinetics

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Theoretical Chemistry Accounts ◽

10.1007/s00214-007-0310-x ◽

2007 ◽

Vol 120 (1-3) ◽

pp. 215-241 ◽

Cited By ~ 15787

Author(s):

Yan Zhao ◽

Donald G. Truhlar

Keyword(s):

Excited States ◽

Noncovalent Interactions ◽

Main Group ◽

Density Functionals ◽

Transition Elements ◽

Systematic Testing ◽

Thermochemical Kinetics

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Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals

Chemical Communications ◽

10.1039/c6cc04886b ◽

2016 ◽

Vol 52 (96) ◽

pp. 13840-13860 ◽

Cited By ~ 11

Author(s):

Neil Qiang Su ◽

Xin Xu

Keyword(s):

Transition State ◽

Geometric Parameters ◽

Density Functionals ◽

Nonbonded Interactions ◽

Transition State Structures

The scaled mean absolute deviations (s-MADs) of the optimized geometric parameters for covalent bondings (the CCse set), nonbonded interactions (the S22G30 set) and the transition state structures (the TSG36 set), with Tot referring to the averaged s-MAD for general performances.

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