How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?
Donald Truhlar
Journal of Physical Chemistry A, 2008
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Benefits of Range-Separated Hybrid and Double-Hybrid Functionals for a Large and Diverse Data Set of Reaction Energies and Barrier Heights
Gershom Martin
J. Phys. Chem. A, 2022
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Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter
Jong-Won Song
Chemical Physics, 2007
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Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties
Kevin Riley
Journal of Chemical Theory and Computation, 2007
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Comparison of the performance of exact-exchange-based density functional methods Comparison of the performance of exact-exchange-based density functional methods
Emil Proynov
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Benchmark calculations of chemical reactions in density functional theory: Comparison of the accurate Kohn–Sham solution with generalized gradient approximations for the H2+H and H2+H2 reactions
Evert Baerends
The Journal of Chemical Physics, 1999
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Validation of self‐consistent hybrid density functionals for the study of structural and electronic characteristics of organic π radicals
Alessandro Fortunelli
The Journal of Chemical Physics, 1995
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Correlated-Participating-Orbitals Pair-Density Functional Method and Application to Multiplet Energy Splittings of Main-Group Divalent Radicals
Donald Truhlar
Journal of chemical theory and computation, 2016
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OH , F ) : A Surprising Shortcoming of Density Functional Theory
Michelle Coote
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Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals
Donald Truhlar
Journal of Chemical Theory and Computation, 2011
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A density functional that accounts for medium-range correlation energies in organic chemistry
Donald Truhlar
Organic letters, 2006
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Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions
Lars Goerigk
ChemPhysChem, 2011
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Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond …
Jingjing Zheng
The Journal of chemical physics, 2010
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Assessment of Density Functional Approximations for the Hemibonded Structure of the Water Dimer Radical Cation
Jeng-Da Chai
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Breaking a bottleneck: Accurate extrapolation to "gold standard" CCSD(T) energies for large open shell organic radicals at reduced computational cost
Arkajyoti Sengupta
Journal of computational chemistry, 2015
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Should Contemporary Density Functional Theory Methods Be Used to Study the Thermodynamics of Radical Reactions?
Michelle Coote
The Journal of Physical Chemistry A, 2007
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Blind test of density-functional-based methods on intermolecular interaction energies
Donald Truhlar
The Journal of Chemical Physics, 2016
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Molecular Physics: An International Journal at the Interface Between Chemistry and Physics Explicitly correlated benchmark calculations on C 8 H 8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures
Gershom (Jan M.L.) Martin
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Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics †
Gershom Jan Martin, Alex Tarnopolsky, Dr. Amir Karton
The Journal of Physical Chemistry A, 2008
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Density functional theory fragment descriptors to quantify the reactivity of a molecular family: Application to amino acids
Felipe Aparicio, Patrick Senet
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Trends in R−X Bond Dissociation Energies (R = Me, Et, i -Pr, t -Bu; X = H, CH 3 , OCH 3 , OH, F): A Surprising Shortcoming of Density Functional Theory
Michelle Coote
The Journal of Physical Chemistry A, 2005
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BH9, a New Comprehensive Benchmark Dataset for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials
Viki Prasad
2021
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Density functional study of methyl radical association kinetics
Jingjing Zheng
The Journal of Physical …, 2008
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Time-dependent density functional theory for radicals:: An improved description of excited states with substantial double excitation character
So Hirata
Chemical Physics Letters, 1999
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C?H Bond dissociation of acetylene: Local density functional calculations
Jorge Seminario
International Journal of Quantum Chemistry, 1992
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Calculation of chemical reaction energies using the AM05 density functional
Ann Mattsson
Journal of Computational Chemistry, 2010
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Accurate Electronic and Optical Properties of Organic Doublet Radicals Using Machine Learned Range-Separated Functionals
Zhou Lin
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A systematic electronic structure study of the O-O bond dissociation energy of hydrogen peroxide and the electron affinity of the hydroxyl radical
David Contreras
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Energies of organic molecules and atoms in density functional theory
Gábor I Csonka
2004
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Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis
Donald Truhlar
The Journal of Chemical Physics, 2010
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BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds
Viki Prasad
Scientific Data, 2021
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Bond dissociation enthalpies in benzene derivatives and effect of substituents : an overview of density functional theory ( B 3 LYP ) based computational approach
Pham Cam Nam
2018
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Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures
Dr. Amir Karton
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Exploring the limit of accuracy of the global hybrid meta density functional for main-group thermochemistry, kinetics, and noncovalent interactions
Donald Truhlar
Journal of Chemical Theory and …, 2008
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