Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

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Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals is …
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scholarly articleQ13442814

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P356DOI10.1021/CT900639J
P932PMC publication ID2840268
P698PubMed publication ID20305831
P5875ResearchGate publication ID42372787

P50authorKendall HoukQ6388913
Steven E WheelerQ43093089
P2860cites workGeneralized Gradient Approximation Made SimpleQ25938998
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactionsQ28275776
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Further analysis and comparative study of intermolecular interactions using dimers from the S22 databaseQ42547441
Efficient density-functional theory integrations by locally augmented radial grids.Q51901824
How to Compute Isomerization Energies of Organic Molecules with Quantum Chemical MethodsQ56020681
Density Functionals with Broad Applicability in ChemistryQ57402112
Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground StatesQ57402158
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent InteractionsQ57402160
Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effectsQ79138428
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and SolidsQ79283906
Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy densityQ80165745
Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexesQ84274954
Evaluation of Density Functionals and Basis Sets for CarbohydratesQ86812185
P433issue2
P407language of work or nameEnglishQ1860
P304page(s)395-404
P577publication date2010-02-01
P1433published inJournal of Chemical Theory and ComputationQ1768377
P1476titleIntegration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals
P478volume6

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