☆ 4.7 Article

Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

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David Feller et al.

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Review Chemistry, Physical

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

Elizabeth A. Amin et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)

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Molecular structures and energetics of the (TiO2)n (n=1-4) clusters and their anions

Shenggang Li et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

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Review Chemistry, Physical

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

Amir Karton et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2008)

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Article Chemistry, Multidisciplinary

Probing the electronic and structural properties of chromium oxide clusters (CrO3)n- and (CrO3)n (n=1-5):: Photoelectron Spectroscopy and density functional calculations

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

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Article Physics, Multidisciplinary

Localization and delocalization errors in density functional theory and implications for band-gap prediction

Paula Mori-Sanchez et al.

PHYSICAL REVIEW LETTERS (2008)

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Article Chemistry, Physical

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

Yan Zhao et al.

THEORETICAL CHEMISTRY ACCOUNTS (2008)

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Article Chemistry, Multidisciplinary

Hartree-Fock exchange fitting basis sets for H to Rn

Florian Weigend

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

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Review Chemistry, Physical

Benchmark calculations on the electron detachment energies of MO3- and M2O6- (M = Cr, Mo, W)

Shenggang Li et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

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Article Chemistry, Physical

Assessment of density functional theory methods for the computation of heats of formation and ionization potentials of systems containing third row transition metals

Kevin E. Riley et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

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Article Chemistry, Physical

Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn

Arnim Hellweg et al.

THEORETICAL CHEMISTRY ACCOUNTS (2007)

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Article Chemistry, Physical

Theoretical and experimental investigation of the thermochemistry of CrO2(OH)2(g)

Elizabeth J. Opila et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

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Article Chemistry, Physical

Performance of density functionals for first row transition metal systems

Kasper P. Jensen et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Article Chemistry, Physical

Many-electron self-interaction error in approximate density functionals

Paula Mori-Sanchez et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Review Chemistry, Physical

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

Yan Zhao et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Review Chemistry, Multidisciplinary

Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: A case study

Frank Neese

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

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Article Chemistry, Physical

Thermochemistry of the chromium hydroxides Cr(OH)n, n=2-6, and the oxyhydroxide CrO(OH)4:: Ab initio predictions

IMB Nielsen et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

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Review Chemistry, Physical

Sources of error in electronic structure calculations on small chemical systems

D Feller et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Semiempirical hybrid density functional with perturbative second-order correlation

S Grimme

JOURNAL OF CHEMICAL PHYSICS (2006)

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Benchmark study of DFT functionals for late-transition-metal reactions

MM Quintal et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

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Accurate Coulomb-fitting basis sets for H to Rn

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

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Towards chemical accuracy for the thermodynamics of large molecules: new hybrid density functionals including non-local correlation effects

Tobias Schwabe et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

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Density functionals for inorganometallic and organometallic chemistry

NE Schultz et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

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Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies

LA Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

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Article Chemistry, Physical

Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions

Y Zhao et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

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Article Chemistry, Physical

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

NE Schultz et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

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Article Chemistry, Physical

Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods

S Grimme

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

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High-level ab initio thermochemical data for halides of chromium, manganese, and iron

IMB Nielsen et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

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Calculation of the enthalpies of formation for transition metal complexes

TR Cundari et al.

CHEMICAL PHYSICS LETTERS (2005)

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Comprehensive study of the thermochemistry of first-row transition metal compounds by spin component scaled MP2 and MP3 methods

I Hyla-Kryspin et al.

ORGANOMETALLICS (2004)

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Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes

VN Staroverov et al.

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Small representative benchmarks for thermochemical calculations

BJ Lynch et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2003)

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Review Chemistry, Physical

A set of standard enthalpies of formation for benchmarking, calibration, and parametrization of electronic structure methods

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