Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited

(2010) Stefan Grimme et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

(2010) Sebastian Kozuch et al.   Journal of Physical Chemistry C

Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!

(2010) Helge Krieg et al.   MOLECULAR PHYSICS

Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study

(2010) Robert Huenerbein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Improved interaction energy benchmarks for dimers of biological relevance

(2010) Rafał Podeszwa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions

(2010) Michal Pitoňák et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

(2009) Michal Pitoňák et al.   CHEMPHYSCHEM

Further analysis and comparative study of intermolecular interactions using dimers from the S22 database

(2009) Laszlo Fusti Molnar et al.   JOURNAL OF CHEMICAL PHYSICS

Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlatedab InitioQuantum Chemical and Empirical Potential Procedures

(2009) Karel Berka et al.   Journal of Chemical Theory and Computation

Evaluation of Density Functionals and Basis Sets for Carbohydrates

(2009) Gábor I. Csonka et al.   Journal of Chemical Theory and Computation

Conformers of Gaseous Cysteine

(2009) Jeremiah J. Wilke et al.   Journal of Chemical Theory and Computation

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

(2009) Frank Neese et al.   Journal of Chemical Theory and Computation

“Mindless” DFT Benchmarking

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

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

(2009) Vyacheslav S. Bryantsev 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

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone

(2009) Yan Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method†

(2009) Oliver Marchetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of Ab Initio and Density Functional Methods for Conformational Equilibria ofCnH2n+2Alkane Isomers (n= 4−8)†

(2009) David Gruzman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy

(2008) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Delocalization errors in density functionals and implications for main-group thermochemistry

(2008) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

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†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods

(2008) Yan Zhao et al.   Journal of Physical Chemistry C

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS