Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional
出版年份 2018 全文链接
标题
Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 24, Pages 241736
出版商
AIP Publishing
发表日期
2018-06-08
DOI
10.1063/1.5025226
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
- (2017) Narbe Mardirossian et al. MOLECULAR PHYSICS
- A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
- (2017) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Dispersion-Corrected Mean-Field Electronic Structure Methods
- (2016) Stefan Grimme et al. CHEMICAL REVIEWS
- ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
- (2016) Narbe Mardirossian et al. JOURNAL OF CHEMICAL PHYSICS
- Reaction barrier heights for cycloreversion of heterocyclic rings: An Achilles’ heel for DFT and standard ab initio procedures
- (2015) Li-Juan Yu et al. CHEMICAL PHYSICS
- Density Functional Theory and Hydrogen Bonds: Are We There Yet?
- (2015) A. Daniel Boese CHEMPHYSCHEM
- A dataset of highly accurate homolytic NBr bond dissociation energies obtained by Means of W2 theory
- (2015) Robert J. O'Reilly et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
- (2015) Narbe Mardirossian et al. JOURNAL OF CHEMICAL PHYSICS
- Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches
- (2015) Jonathon Witte et al. Journal of Chemical Theory and Computation
- Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory
- (2015) Ka Un Lao et al. Journal of Chemical Theory and Computation
- Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
- (2015) Manoj K. Kesharwani et al. Journal of Chemical Theory and Computation
- Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods
- (2015) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures
- (2015) Amir Karton et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies
- (2015) Amir Karton et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- What Are the Ground State Structures of C20 and C24? An Explicitly Correlated Ab Initio Approach
- (2015) Debashree Manna et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Basis set limit coupled-cluster studies of hydrogen-bonded systems
- (2015) A. Daniel Boese MOLECULAR PHYSICS
- Can DFT and ab initio methods describe all aspects of the potential energy surface of cycloreversion reactions?
- (2015) Li-Juan Yu et al. MOLECULAR PHYSICS
- An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen
- (2015) Sicheng Li et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Assessment of theoretical procedures for a diverse set of isomerization reactions involving double-bond migration in conjugated dienes
- (2014) Li-Juan Yu et al. CHEMICAL PHYSICS
- Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections
- (2014) Narbe Mardirossian et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Double-hybrid functionals from adiabatic-connection: The QIDH model
- (2014) Éric Brémond et al. JOURNAL OF CHEMICAL PHYSICS
- How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?
- (2014) Lars Goerigk Journal of Chemical Theory and Computation
- Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies
- (2014) Daniel G. A. Smith et al. Journal of Chemical Theory and Computation
- Spin-Component-Scaled Double-Hybrid Density Functionals with Nonlocal van der Waals Correlations for Noncovalent Interactions
- (2014) Feng Yu Journal of Chemical Theory and Computation
- Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error
- (2014) A. Otero-de-la-Roza et al. Journal of Chemical Theory and Computation
- Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals
- (2014) Bun Chan et al. Journal of Chemical Theory and Computation
- New accurate benchmark energies for large water clusters: DFT is better than expected
- (2014) Tony Anacker et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
- (2014) Ka Un Lao et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- (2014) Yihan Shao et al. MOLECULAR PHYSICS
- Note from the editor
- (2014) Rod Bartlett MOLECULAR PHYSICS
- An assessment of theoretical procedures forπ-conjugation stabilisation energies in enones
- (2014) Li-Juan Yu et al. MOLECULAR PHYSICS
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- An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
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- (2013) Roberto Peverati et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems
- (2013) A. Daniel Boese Journal of Chemical Theory and Computation
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- (2013) Sebastian Kozuch et al. Journal of Chemical Theory and Computation
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- (2013) Jan Řezáč et al. Journal of Chemical Theory and Computation
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- (2013) Peter R. Tentscher et al. Journal of Chemical Theory and Computation
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- (2013) Antonio Bauzá et al. Journal of Chemical Theory and Computation
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- (2013) Matthew Goldey et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2013) Narbe Mardirossian et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2012) Kari L. Copeland et al. Journal of Chemical Theory and Computation
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- (2012) Jan Řezáč et al. Journal of Chemical Theory and Computation
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- (2012) Jaroslav Granatier et al. Journal of Chemical Theory and Computation
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- (2012) Amir Karton et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2012) Amir Karton et al. MOLECULAR PHYSICS
- W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
- (2011) Amir Karton et al. CHEMICAL PHYSICS LETTERS
- Double-hybrid density-functional theory made rigorous
- (2011) Kamal Sharkas et al. JOURNAL OF CHEMICAL PHYSICS
- Seeking for parameter-free double-hybrid functionals: The PBE0-DH model
- (2011) Eric Brémond et al. JOURNAL OF CHEMICAL PHYSICS
- Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
- (2011) Michael S. Marshall et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Rationale for a new class of double-hybrid approximations in density-functional theory
- (2011) Julien Toulouse et al. JOURNAL OF CHEMICAL PHYSICS
- Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods
- (2011) Jan Řezáč et al. Journal of Chemical Theory and Computation
- 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
- Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
- (2011) Waldemar Hujo et al. Journal of Chemical Theory and Computation
- Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes
- (2011) John C. Faver 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
- Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
- (2011) Berhane Temelso et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Benchmark Interaction Energies for Biologically Relevant Noncovalent Complexes Containing Divalent Sulfur
- (2011) Benjamin J. Mintz et al. JOURNAL OF PHYSICAL CHEMISTRY A
- A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz
- (2011) I. Y. Zhang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited
- (2010) Stefan Grimme et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Nonlocal van der Waals density functional: The simpler the better
- (2010) Oleg A. Vydrov et al. JOURNAL OF CHEMICAL PHYSICS
- Property-optimized Gaussian basis sets for molecular response calculations
- (2010) Dmitrij Rappoport 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
- 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
- High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16
- (2010) Soohaeng Yoo et al. Journal of Physical Chemistry Letters
- Thermochemical benchmarking of hydrocarbon bond separation reaction energies: Jacob's ladder is not reversed!
- (2010) Helge Krieg et al. MOLECULAR PHYSICS
- Long-range corrected double-hybrid density functionals
- (2009) Jeng-Da Chai et al. JOURNAL OF CHEMICAL PHYSICS
- Conformers of Gaseous Cysteine
- (2009) Jeremiah J. Wilke 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
- 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
- A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms
- (2009) Deborah L. Crittenden JOURNAL OF PHYSICAL CHEMISTRY A
- An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†
- (2009) C. David Sherrill 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
- Benchmark Thermochemistry of the CnH2n+2Alkane Isomers (n= 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria
- (2009) Amir Karton et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer
- (2009) Edward G. Hohenstein et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
- (2009) Y. Zhang et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- 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
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