How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals

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

(2010) Ke Yang et al.   JOURNAL OF CHEMICAL PHYSICS

“Mindless” DFT Benchmarking

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods

(2009) Yan Zhao et al.   Journal of Chemical Theory and Computation

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Why Is the Suzuki−Miyaura Cross-Coupling of sp3Carbons in α-Bromo Sulfoxide Systems Fast and Stereoselective? A DFT Study on the Mechanism

(2009) Christophe Gourlaouen et al.   JOURNAL OF ORGANIC CHEMISTRY

Mechanism of BINOL−Phosphoric Acid-Catalyzed Strecker Reaction of Benzyl Imines

(2009) Luis Simón et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

(2008) Tobias Schwabe et al.   ACCOUNTS OF CHEMICAL RESEARCH

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Enantioselective Oxazaborolidinium-Catalyzed Diels-Alder Reactions without CH⋅⋅⋅⋅O Hydrogen Bonding

(2008) Michael N. Paddon-Row et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Sources of Error in DFT Computations of CC Bond Formation Thermochemistries: π→σ Transformations and Error Cancellation by DFT Methods

(2008) Susan N. Pieniazek et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Druglike Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and in Aqueous Solution

(2008) Brian R. White et al.   Journal of Chemical Theory and Computation

Multireference Model Chemistries for Thermochemical Kinetics

(2008) Oksana Tishchenko et al.   Journal of Chemical Theory and Computation

Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional Theory

(2008) Gábor I. Csonka et al.   Journal of Chemical Theory and Computation

Can the hybrid meta GGA and DFT-D methods describe the stacking interactions in conjugated polymers?

(2008) Ahmed Dkhissi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure-Directed Reversion in the π-Facial Stereoselective Alkylation of Chiral Bicyclic Lactams

(2008) Ignacio Soteras et al.   JOURNAL OF ORGANIC CHEMISTRY

How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?

(2008) Yan Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Zn Coordination Chemistry:  Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory

(2007) Elizabeth A. Amin et al.   Journal of Chemical Theory and Computation