Journal ArticleDOI
Benchmark Calculations with Correlated Molecular Wave Functions. 11. Energetics of the Elementary Reactions F + H2, O + H2, and H‘ + HCl
Kirk A. Peterson,Thom H. Dunning +1 more
TLDR
In this paper, the basis set dependence of the reaction energy defects, barrier heights, and saddle point geometries have been determined for each theoretical method, including multireference configuration interaction, perturbation theory, and coupled cluster methods.Citations
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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
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: Based on the modified Perdew and Wang exchange functional (MPW) and Becke's 1995 correlation functional (B95), this paper developed two hybrid meta density functional theory (HMDFT) methods, namely MPW1B95 and MPWB1K.
Journal ArticleDOI
Adiabatic connection for kinetics
TL;DR: In this paper, a hybrid Hartree−Fock−density functional (HF-DF) model called the modified Perdew−Wang 1-parameter model for kinetics (MPW1K) was optimized against a database of 20 forward barrier heights.
Journal ArticleDOI
Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics
TL;DR: In this article, a new hybrid Hartree-Fock-density functional model called the Becke88-Becke95 1-parameter model for kinetics (BB1K) was optimized against a database of three forward barrier heights, three reverse barrier heights and three energies of reaction for the reactions in the BH6 representative barrier height database.
Journal ArticleDOI
How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights
TL;DR: In this paper, the authors compared hybrid Hartree−Fock density functional theory to ab initio approaches for locating saddle point geometries and calculating barrier heights on a Born−Oppenhiemer potential energy surface.
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The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights.
TL;DR: The diverse barrier height database DBH24 is updated by using W4 and W3.2 data to assess 348 model chemistries, each consisting of a combination of a wave function theory level or a density functional approximation with a one-electron basis set, and finds MOHLYP and HCTH are found to be the best performing local density functionals for barrier heights.
References
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Journal ArticleDOI
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
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Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TL;DR: In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.
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A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.