The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

[1]  Donald G Truhlar,et al.  Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics. , 2007, Journal of chemical theory and computation.

[2]  C. Cramer,et al.  DNA base trimers: empirical and quantum chemical ab initio calculations versus experiment in vacuo. , 2007, Chemistry.

[3]  Computational Requirements for Simulating the Structures and Proton Activity of Silicaceous Materials. , 2007, Journal of chemical theory and computation.

[4]  D. Truhlar,et al.  How well can new-generation density functionals describe protonated epoxides where older functionals fail? , 2007, Journal of Organic Chemistry.

[5]  Yan Zhao,et al.  Density Functionals for Noncovalent Interaction Energies of Biological Importance. , 2007, Journal of chemical theory and computation.

[6]  J. Harvey,et al.  Computational study of the energetics of 3Fe(CO)4, 1Fe(CO)4 and 1Fe(CO)4(L), L = Xe, CH4, H2 and CO. , 2006, Physical chemistry chemical physics : PCCP.

[7]  Donald G Truhlar,et al.  A density functional that accounts for medium-range correlation energies in organic chemistry. , 2006, Organic letters.

[8]  Stefan Grimme,et al.  Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..

[9]  Donald G Truhlar,et al.  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 states. , 2006, The journal of physical chemistry. A.

[10]  D. Truhlar,et al.  A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. , 2006, The Journal of chemical physics.

[11]  Donald G Truhlar,et al.  PdnCO (n = 1,2): accurate Ab initio bond energies, geometries, and dipole moments and the applicability of density functional theory for fuel cell modeling. , 2006, The journal of physical chemistry. B.

[12]  D. Truhlar,et al.  Assessment of density functionals for pi systems: Energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated Shiff bases. , 2006, The journal of physical chemistry. A.

[13]  J. Sauer,et al.  Treating dispersion effects in extended systems by hybrid MP2:DFT calculations--protonation of isobutene in zeolite ferrierite. , 2006, Physical chemistry chemical physics : PCCP.

[14]  P. Schreiner,et al.  Many density functional theory approaches fail to give reliable large hydrocarbon isomer energy differences. , 2006, Organic letters.

[15]  S. Grimme.  Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory. , 2006, Angewandte Chemie.

[16]  Donald G Truhlar,et al.  Comparative assessment of density functional methods for 3d transition-metal chemistry. , 2006, The Journal of chemical physics.

[17]  Donald G Truhlar,et al.  Assessment of Model Chemistries for Noncovalent Interactions. , 2006, Journal of chemical theory and computation.

[18]  Jirí Cerný,et al.  Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs. , 2006, Physical chemistry chemical physics : PCCP.

[19]  Arash A. Mostofi,et al.  Implementation of linear‐scaling plane wave density functional theory on parallel computers , 2006 .

[20]  Donald G Truhlar,et al.  Comparative DFT study of van der Waals complexes: rare-gas dimers, alkaline-earth dimers, zinc dimer, and zinc-rare-gas dimers. , 2006, The journal of physical chemistry. A.

[21]  Weitao Yang,et al.  Self-interaction-free exchange-correlation functional for thermochemistry and kinetics. , 2006, The Journal of chemical physics.

[22]  Donald G Truhlar,et al.  Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. , 2006, Journal of chemical theory and computation.

[23]  Filipp Furche,et al.  The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry. , 2006, The Journal of chemical physics.

[24]  Amir Karton,et al.  Benchmark study of DFT functionals for late-transition-metal reactions. , 2006, The journal of physical chemistry. A.

[25]  S. Grimme.  Semiempirical hybrid density functional with perturbative second-order correlation. , 2006, The Journal of chemical physics.

[26]  Donald G. Truhlar,et al.  Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics , 2005 .

[27]  Donald G Truhlar,et al.  Density functionals for inorganometallic and organometallic chemistry. , 2005, The journal of physical chemistry. A.

[28]  Yan Zhao,et al.  Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions. , 2005, The Journal of chemical physics.

[29]  Andreas Dreuw,et al.  Single-reference ab initio methods for the calculation of excited states of large molecules. , 2005, Chemical reviews.

[30]  L. Curtiss,et al.  Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies. , 2005, The Journal of chemical physics.

[31]  T. Keal,et al.  Semiempirical hybrid functional with improved performance in an extensive chemical assessment. , 2005, The Journal of chemical physics.

[32]  M. Vázquez,et al.  Non-Covalent Aggregation of Discrete Metallo-Supramolecular Helicates into Higher Assemblies by Aromatic Pathways: Structural and Chemical Studies of New Aniline-Based Neutral Metal(II) Dihelicates , 2005 .

[33]  Kirk A Peterson,et al.  Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn. , 2005, The Journal of chemical physics.

[34]  G. Scuseria,et al.  Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits. , 2005, The Journal of chemical physics.

[35]  Leo Radom,et al.  Trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): a surprising shortcoming of density functional theory. , 2005, The journal of physical chemistry. A.

[36]  R. Stranger,et al.  Metal-metal interactions in mixed-valence [M2Cl9]2- species: electronic structure of d1d2 (V, Nb, Ta) and d4d5 (Fe, Ru, Os) face-shared systems. , 2005, Inorganic chemistry.

[37]  Christopher J Cramer,et al.  Quantum Chemical Characterization of the Structural and Energetic Properties of HCN-BF3. , 2005, Journal of chemical theory and computation.

[38]  Donald G Truhlar,et al.  Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions. , 2005, The journal of physical chemistry. A.

[39]  Donald G Truhlar,et al.  Databases for transition element bonding: metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations. , 2005, The journal of physical chemistry. A.

[40]  Donald G Truhlar,et al.  Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory. , 2005, Journal of chemical theory and computation.

[41]  Michele Parrinello,et al.  Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach , 2005, Comput. Phys. Commun..

[42]  Martin Head-Gordon,et al.  Auxiliary basis expansions for large-scale electronic structure calculations. , 2005, Proceedings of the National Academy of Sciences of the United States of America.

[43]  S. Grimme.  Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods. , 2005, The journal of physical chemistry. A.

[44]  Donald G Truhlar,et al.  Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods. , 2005, The journal of physical chemistry. A.

[45]  Pavel Hobza,et al.  Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations. , 2005, Journal of the American Chemical Society.

[46]  A. Becke.  Real-space post-Hartree-Fock correlation models. , 2005, The Journal of chemical physics.

[47]  Stephen J. Lee,et al.  Supramolecular assemblies with DNA* (Special Topic Article) , 2005 .

[48]  Russell D. Johnson,et al.  NIST Computational Chemistry Comparison and Benchmark Database , 2005 .

[49]  G. Scuseria,et al.  Progress in the development of exchange-correlation functionals , 2005 .

[50]  Dmitrij Rappoport,et al.  Density functional methods for excited states: equilibrium structure and electronic spectra , 2005 .

[51]  C. David Sherrill,et al.  Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations , 2004 .

[52]  Donald G. Truhlar,et al.  Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions , 2004 .

[53]  Jan M. L. Martin,et al.  Development of density functionals for thermochemical kinetics. , 2004, The Journal of chemical physics.

[54]  Donald G. Truhlar,et al.  Doubly Hybrid Meta DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics , 2004 .

[55]  E. Gross,et al.  Time-dependent density functional theory. , 2004, Annual review of physical chemistry.

[56]  K. Hirao,et al.  A long-range-corrected time-dependent density functional theory. , 2004, The Journal of chemical physics.

[57]  Donald G. Truhlar,et al.  Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics , 2004 .

[58]  Xin Xu,et al.  From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties. , 2004, Proceedings of the National Academy of Sciences of the United States of America.

[59]  K. Rissanen,et al.  Noncovalent π⋅⋅⋅π‐Stacked Exo‐Functional Nanotubes: Subtle Control of Resorcinarene Self‐Assembly , 2004 .

[60]  Donald G. Truhlar,et al.  Tests of second-generation and third-generation density functionals for thermochemical kineticsElectronic supplementary information (ESI) available: Mean errors for pure and hybrid DFT methods. See http://www.rsc.org/suppdata/cp/b3/b316260e/ , 2004 .

[61]  F. Weigend,et al.  Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr , 2003 .

[62]  G. Scuseria,et al.  Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes , 2003 .

[63]  G. Scuseria,et al.  Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. , 2003, Physical review letters.

[64]  Donald G. Truhlar,et al.  Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3 , 2003 .

[65]  Stefan Grimme,et al.  Substantial errors from time-dependent density functional theory for the calculation of excited states of large pi systems. , 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.

[66]  Donald G. Truhlar,et al.  Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory , 2003 .

[67]  C. Copéret,et al.  Homogeneous and heterogeneous catalysis: bridging the gap through surface organometallic chemistry. , 2003, Angewandte Chemie.

[68]  H. Schaefer,et al.  Problematic Energy Differences between Cumulenes and Poly-ynes: Does This Point to a Systematic Improvement of Density Functional Theory? , 2002 .

[69]  F. Illas,et al.  Bonding of NO to NiO(100) and NixMg1−xO(100) surfaces: A challenge for theory , 2002 .

[70]  A. Daniel Boese,et al.  New exchange-correlation density functionals: The role of the kinetic-energy density , 2002 .

[71]  Aleksandar Sabljić,et al.  Theoretical Study of the Mechanism and Kinetics of Gas-Phase Ozone Additions to Ethene, Fluoroethene, and Chloroethene: A Multireference Approach , 2002 .

[72]  David J. Tozer,et al.  Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials , 2001 .

[73]  F. Matthias Bickelhaupt,et al.  Chemistry with ADF , 2001, J. Comput. Chem..

[74]  H. Sigel,et al.  Handbook on Metalloproteins , 2001 .

[75]  J. McGrady,et al.  Mutual interdependence of spin crossover and metal-metal bond formation in M2Cl9(3-) (M = Fe, Ru, Os). , 2001, Inorganic chemistry.

[76]  Jerzy Leszczynski,et al.  Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases , 2001, Biopolymers.

[77]  J. Cioslowski,et al.  A set of standard enthalpies of formation for benchmarking, calibration, and parametrization of electronic structure methods , 2000 .

[78]  Donald G. Truhlar,et al.  MC-QCISD: Multi-coefficient correlation method based on quadratic configuration interaction with single and double excitations , 2000 .

[79]  David E. Bernholdt,et al.  High performance computational chemistry: An overview of NWChem a distributed parallel application , 2000 .

[80]  Donald G. Truhlar,et al.  Adiabatic connection for kinetics , 2000 .

[81]  L. Curtiss,et al.  Assessment of Gaussian-3 and density functional theories for a larger experimental test set , 2000 .

[82]  Denis Jacquemin,et al.  Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems† , 2000 .

[83]  J. Gladysz.  Frontiers in Metal-Catalyzed Polymerization: Designer Metallocenes, Designs on New Monomers, Demystifying MAO, Metathesis Déshabillé. , 2000, Chemical reviews.

[84]  K. Guckian,et al.  Mimicking the Structure and Function of DNA: Insights into DNA Stability and Replication. , 2000, Angewandte Chemie.

[85]  A. Rappé,et al.  Modeling metal-catalyzed olefin polymerization. , 2000, Chemical reviews.

[86]  E. Davidson.  Computational transition metal chemistry. , 2000, Chemical reviews.

[87]  M. Blomberg,et al.  Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods. , 2000, Chemical reviews.

[88]  P Hobza,et al.  Structure, energetics, and dynamics of the nucleic Acid base pairs: nonempirical ab initio calculations. , 1999, Chemical reviews.

[89]  D. Truhlar,et al.  Multi-coefficient Gaussian-3 method for calculating potential energy surfaces , 1999 .

[90]  K. Peterson,et al.  Re-examination of atomization energies for the Gaussian-2 set of molecules , 1999 .

[91]  Donald G. Truhlar,et al.  Optimized Parameters for Scaling Correlation Energy , 1999 .

[92]  Donald G. Truhlar,et al.  Transition State Modeling for Catalysis , 1999 .

[93]  V. Barone,et al.  Toward reliable density functional methods without adjustable parameters: The PBE0 model , 1999 .

[94]  Krishnan Raghavachari,et al.  Gaussian-3 theory using reduced Mo/ller-Plesset order , 1999 .

[95]  Donald G. Truhlar,et al.  Transition state modeling for catalysis : developed from a symposium sponsored by the Division of Computers in Chemistry at the 215th National Meeting of the American Chemical Society, Dallas, Texas, March 29-April 2, 1998 , 1999 .

[96]  Benoît Champagne,et al.  Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains , 1998 .

[97]  G. Scuseria,et al.  An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules , 1998 .

[98]  L. Curtiss,et al.  Gaussian-3 (G3) theory for molecules containing first and second-row atoms , 1998 .

[99]  Fred A. Hamprecht,et al.  Development and assessment of new exchange-correlation functionals , 1998 .

[100]  Dennis R. Salahub,et al.  Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold , 1998 .

[101]  Axel D. Becke,et al.  A new inhomogeneity parameter in density-functional theory , 1998 .

[102]  Gustavo E. Scuseria,et al.  A novel form for the exchange-correlation energy functional , 1998 .

[103]  Axel D. Becke,et al.  Optimized density functionals from the extended G2 test set , 1998 .

[104]  Mathieu Kemp,et al.  Molecular Wires: Charge Transport, Mechanisms, and Control , 1998 .

[105]  H. Schaefer,et al.  Molecular geometry and vibrational frequencies of ozone from compact variational wave functions explicitly including triple and quadruple substitutions , 1997 .

[106]  Troy Van Voorhis Gustavo E. Scuseria.  Exchange energy functionals based on the density matrix expansion of the Hartree-Fock exchange term , 1997 .

[107]  Florian Weigend,et al.  Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials , 1997 .

[108]  Mark E. Casida,et al.  Time-Dependent Density Functional Response Theory of Molecular Systems: Theory, Computational Methods, and Functionals , 1996 .

[109]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[110]  Leo Radom,et al.  Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors , 1996 .

[111]  Alberto Vela,et al.  Charge-Transfer Complexes: Stringent Tests for Widely Used Density Functionals , 1996 .

[112]  R. Ahlrichs,et al.  Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory , 1996 .

[113]  G. Somorjai.  Modern Surface Science and Surface Technologies: An Introduction. , 1996, Chemical reviews.

[114]  Péter G. Szalay,et al.  New Versions of Approximately Extensive Corrected Multireference Configuration Interaction Methods , 1996 .

[115]  Jorge M. Seminario,et al.  Recent developments and applications of modern density functional theory , 1996 .

[116]  Marco Häser,et al.  Auxiliary basis sets to approximate Coulomb potentials , 1995 .

[117]  S. George.  Introduction: Heterogeneous Catalysis , 1995 .

[118]  A. W. Parkins.  The organometallic chemistry of the transition metals 2nd edition, R H Crabtree Wiley, New York, 1994, 487 pages. 49.50 ISBN 0471 592404 , 1995 .

[119]  Dennis R. Salahub,et al.  Defining the Domain of Density Functionals: Charge-Transfer Complexes , 1995 .

[120]  M. Frisch,et al.  Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields , 1994 .

[121]  J. Almlöf,et al.  Integral approximations for LCAO-SCF calculations , 1993 .

[122]  K. Karlin.  Metalloenzymes, structural motifs, and inorganic models. , 1993, Science.

[123]  Davidson,et al.  Ground-state correlation energies for atomic ions with 3 to 18 electrons. , 1993, Physical review. A, Atomic, molecular, and optical physics.

[124]  A. Becke.  Density-functional thermochemistry. III. The role of exact exchange , 1993 .

[125]  Angela K. Wilson,et al.  Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton , 1993 .

[126]  L. Radom,et al.  Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero-Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies , 1993 .

[127]  Brian J Brisdon,et al.  The organometallic chemistry of the transition metals , 1992 .

[128]  G. Herzberg,et al.  Molecular Spectra and Molecular Structure , 1992 .

[129]  A. J. Sadlej,et al.  Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties , 1991 .

[130]  U. Kaldor,et al.  N2 excitations below 15 eV by the multireference coupled‐cluster method , 1990 .

[131]  Krishnan Raghavachari,et al.  Highly correlated systems. Ionization energies of first row transition metals Sc–Zn , 1989 .

[132]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[133]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[134]  Martin Head-Gordon,et al.  Quadratic configuration interaction. A general technique for determining electron correlation energies , 1987 .

[135]  Axel D. Becke,et al.  Density Functional Calculations of Molecular Bond Energies , 1986 .

[136]  Warren J. Hehre,et al.  AB INITIO Molecular Orbital Theory , 1986 .

[137]  Donald G. Truhlar,et al.  Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules , 1985 .

[138]  Michael J. Frisch,et al.  Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets , 1984 .

[139]  E. Gross,et al.  Density-Functional Theory for Time-Dependent Systems , 1984 .

[140]  D. Clouthier,et al.  The Spectroscopy of Formaldehyde and Thioformaldehyde , 1983 .

[141]  Richard L. Martin,et al.  Relativistic contributions to the low‐lying excitation energies and ionization potentials of the transition metals , 1981 .

[142]  Poul Jo,et al.  Transition moments and dynamic polarizabilities in a second order polarization propagator approach , 1980 .

[143]  W. Schmidt,et al.  Diels-Alder reactivity of polycyclic aromatic hydrocarbons. 1. Acenes and benzologs , 1980 .

[144]  John R. Sabin,et al.  On some approximations in applications of Xα theory , 1979 .

[145]  H. Stoll,et al.  On the calculation of correlation energies in the spin-density functional formalism , 1978 .

[146]  Evert Jan Baerends,et al.  Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure , 1973 .

[147]  S. F. Boys,et al.  The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .

[148]  J. B. Birks,et al.  Photophysics of aromatic molecules , 1970 .

[149]  島内 みどり,et al.  G. Herzberg: Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules, D. Van Nostrand, Prinston 1966, 745頁, 16.5×24cm, 8,000円. , 1968 .

[150]  G. Herzberg,et al.  Molecular spectra and molecular structure. Vol.3: Electronic spectra and electronic structure of polyatomic molecules , 1966 .

[151]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .