G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry

No abstract is available for this paper.

• Publication year

  2003

• Venue

  Journal of Chemical Physics

• Publication date

  2003-02-28

• Fields of study

  Chemistry

• Identifiers
  DOI 10.1063/1.1544731
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Gaussian-3X (G3X) theory using coupled cluster and Brueckner energies

  2002cited by this paper
• Gaussian-3 and related methods for accurate thermochemistry

  2002cited by this paper
• An Assessment of the Performance of High-Level Theoretical Procedures in the Computation of the Heats of Formation of Small Open-Shell Molecules

  2002cited by this paper
• Quantum-mechanical prediction of thermochemical data

  2002cited by this paper
• Gaussian-3X (G3X) theory : use of improved geometries, zero-point energies, and Hartree-Fock basis sets.

  2001cited by this paper
• Bond Dissociation Energies and Radical Stabilization Energies Associated with Substituted Methyl Radicals

  2001cited by this paper
• A complete basis set model chemistry. VII. Use of the minimum population localization method

  2000cited by this paper
• Assessment of Gaussian-3 and density functional theories for a larger experimental test set

  2000cited by this paper
• THE RELATIVISTIC DIRAC-COULOMB-FOCK EFFECT ON ATOMIZATION ENERGIES

  1999cited by this paper
• Cyanovinyl radical: an illustration of the poor performance of unrestricted perturbation theory and density functional theory procedures in calculating radical stabilization energies

  1999cited by this paper
• Gaussian-3 theory using reduced Mo/ller-Plesset order

  1999cited by this paper
• Gaussian-3 theory using coupled cluster energies

  1999cited by this paper
• GAUSSIAN-3 THEORY USING DENSITY FUNCTIONAL GEOMETRIES AND ZERO-POINT ENERGIES

  1999cited by this paper
• Introduction to Computational Chemistry

  1998cited by this paper
• Gaussian-3 (G3) theory for molecules containing first and second-row atoms

  1998cited by this paper
• Encyclopedia of computational chemistry

  1998cited by this paper
• Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities

  1998cited by this paper
• Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

  1996cited by this paper
• Gaussian‐2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second‐order Mo/ller–Plesset zero‐point energies

  1995cited by this paper
• A modification of the Gaussian‐2 approach using density functional theory

  1995cited by this paper
• MODIFICATION OF THE GAUSSIAN-2 THEORETICAL MODEL : THE USE OF COUPLED-CLUSTER ENERGIES, DENSITY-FUNCTIONAL GEOMETRIES, AND FREQUENCIES

  1995cited by this paper
• Ab initio molecular orbital study of potential energy surface for the NH+NO2 reaction

  1994cited by this paper
• Three methods to measure RH bond energies

  1994cited by this paper
• On the extent of spin contamination in open‐shell coupled‐cluster wave functions

  1994cited by this paper
• Coupled cluster theory for high spin, open shell reference wave functions

  1993cited by this paper
• Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients

  1993cited by this paper
• Density-functional thermochemistry. III. The role of exact exchange

  1993cited by this paper
• AB INITIO Molecular Orbital Theory

  1986cited by this paper

• Role of Cyclic Ketene Dithioacetals in Free Radical Polymerization of Vinyl Chloride

  2024cites this paper
• Fixed-node diffusion Monte Carlo shows promise for modeling reaction thermochemistry of hydrocarbon-based radicals.

  2024cites this paper
• The stability of oxygen‐centered radicals and its response to hydrogen bonding interactions

  2023cites this paper
• Simple Composite Approach to Efficiently Estimate Basis Set Limit CCSD(T) Harmonic Frequencies and Reaction Thermochemistry.

  2023cites this paper
• Activation of Glycyl Radical Enzymes—Multiscale Modeling Insights into Catalysis and Radical Control in a Pyruvate Formate-Lyase-Activating Enzyme

  2022cites this paper
• Hydrogen Abstraction by Alkoxyl Radicals: Computational Studies of Thermodynamic and Polarity Effects on Reactivities and Selectivities.

  2022cites this paper
• pH-Controlled Intramolecular Decarboxylative Cyclization of Biarylacetic Acids: Implication on Umpolung Reactivity of Aroyl Radicals.

  2022cites this paper
• Quantum Chemical Studies of RAFT Polymerization

  2021cites this paper
• Glycerol as a Substrate and Inactivator of Coenzyme B12-Dependent Diol Dehydratase.

  2021cites this paper
• Multi‐coefficients correlation methods

  2020cites this paper
• Polymerization of Vinyl Chloride at Ambient Temperature Using Macromolecular Design via the Interchange of Xanthate: Kinetic and Computational Studies

  2020cites this paper
• Influence of substituents on the reduction potential and pKa values of β-diketones tautomers: A theoretical study

  2019cites this paper
• Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights.

  2019cites this paper
• Mechanistic Insights into N-Acyloxyamine-Initiated Controlled Degradation of Polypropylene: The Unexpected Role of Keto-Enol Tautomerization in Carboxylate Radical Chemistry.

  2019cites this paper
• Application of quantum chemical methods in polymer chemistry

  2019cites this paper
• Thermochemistry

  2019cites this paper
• Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds

  2019cites this paper
• Isotactic Regulation in the Radical Polymerization of Calcium Methacrylate: Is Multiple Chelation the Key to Stereocontrol?

  2019cites this paper
• Structure and stability of radicals and quantification of electrophilic reactivity

  2019cites this paper
• Philicity of Acetonyl and Benzoyl Radicals: A Comparative Experimental and Computational Study.

  2019cites this paper
• Deltamides and Croconamides: Expanding the Range of Dual H-bond Donors for Selective Anion Recognition.

  2018cites this paper
• A third generation of radical fluorinating agents based on N-fluoro-N-arylsulfonamides

  2018cites this paper
• Heteroatom-Centred Radicals for the Synthesis of Heterocyclic Compounds

  2018cites this paper
• Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12.

  2018cites this paper
• Tropylium-promoted carbonyl–olefin metathesis reactions

  2018cites this paper
• Practical procedure for a theoretical investigation of thermodynamics and kinetics aspects of different-scale radical reactions from addition and cyclization to cyclocopolymerization involving maleic anhydride and divinyl ether

  2018cites this paper
• Mechanistic Studies on the Base-Promoted Conversion of Alkoxy-Substituted, Ring-Fused gem-Dihalocyclopropanes into Furans: Evidence for a Process Involving Electrocyclic Ring Closure of a Carbonyl Ylide Intermediate.

  2018cites this paper
• Tropylium Ion Catalyzes Hydration Reactions of Alkynes

  2018cites this paper
• On the mechanism of protein supercharging in electrospray ionisation mass spectrometry: Effects on charging of additives with short- and long-chain alkyl constituents with carbonate and sulphite terminal groups

  2018cites this paper
• Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules.

  2017cites this paper
• Evidence for the contribution of degenerate hydrogen atom transport to the persistence of sulfanyl radicals anchored to nanostructured hybrid materials

  2017cites this paper
• N-Heterocyclic Olefin Catalyzed Silylation and Hydrosilylation Reactions of Hydroxyl and Carbonyl Compounds.

  2017cites this paper
• OO bond homolysis in hydrogen peroxide

  2017cites this paper
• Alkylperoxyl spin adducts of pyrroline‐N‐oxide spin traps: Experimental and theoretical CASSCF study of the unimolecular decomposition in organic solvent, potential applications in water

  2017cites this paper
• Computational design of pH-switchable control agents for nitroxide mediated polymerization.

  2017cites this paper
• Quantum Chemical Prediction of Equilibrium Acidities of Ureas, Deltamides, Squaramides, and Croconamides.

  2017cites this paper
• Stability of the chlorinated derivatives of the DNA/RNA nucleobases, purine and pyrimidine toward radical formation via homolytic CCl bond dissociation

  2017cites this paper
• Modeling Flexible Molecules in Solution: A pKa Case Study.

  2017cites this paper
• Aminopyridine-Borane Complexes as Hydrogen Atom Donor Reagents: Reaction Mechanism and Substrate Selectivity.

  2017cites this paper
• Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry

  2016cites this paper
• Using inherent radical stabilization energies to predict unknown enthalpies of formation and associated bond dissociation energies of complex molecules

  2016cites this paper
• Hydrogen-atom attack on phenol and toluene is ortho-directed.

  2016cites this paper
• Nitroxide-Mediated Polymerization of Vinyl Chloride at Low Temperature: Kinetic and Computational Studies

  2016cites this paper
• Intramolecular homolytic substitution in selenoxides and selenones

  2016cites this paper
• G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements.

  2016cites this paper
• DFT and ab initio composite methods: Investigation of oxygen fluoride species

  2016cites this paper
• UNDERSTANDING THE BEHAVIOUR OF SULPHUR-CENTRED RADICALS DURING POLYMER SELF-HEALING

  2016cites this paper
• Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals

  2016cites this paper
• Assessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energies

  2016cites this paper
• Cations or Radicals? Inherent Reactivity of Biosynthetic Intermediates in the B-Ring Formation of Rotenoid Natural Products.

  2016cites this paper
• Effect of Substituents on the Stability of Sulfur-Centered Radicals.

  2016cites this paper
• Radical Stability as a Guideline in C–H Amination Reactions

  2016cites this paper
• The effects of Lewis acid complexation on type I radical photoinitiators and implications for pulsed laser polymerization

  2016cites this paper
• Restricted-Open-Shell G4(MP2)-Type Procedures.

  2016cites this paper
• Comparison of Thiyl, Alkoxyl, and Alkyl Radical Addition to Double Bonds: The Unusual Contrasting Behavior of Sulfur and Oxygen Radical Chemistry.

  2016cites this paper
• α-Hydrogen Abstraction by •OH and •SH Radicals from Amino Acids and Their Peptide Derivatives.

  2016cites this paper
• Calculating Free Energy Changes in Continuum Solvation Models.

  2016cites this paper
• Chemical shift and coupling constant analysis of dibenzyloxy disulfides.

  2015cites this paper
• Group Additive Kinetics for Hydrogen Transfer Between Oxygenates.

  2015cites this paper
• First-Principles Prediction of Enthalpies of Formation for Polycyclic Aromatic Hydrocarbons and Derivatives.

  2015cites this paper
• Techniques For Studies Of Electrochemical Reactions In Solution

  2015cites this paper
• Slow homolytic substitution reactions at selenium: 2-Selenabicyclo[1.1.1]pentane

  2015cites this paper
• Effects of Ionization on Tacticity and Propagation Kinetics in Methacrylic Acid Polymerization

  2015cites this paper
• Theoretical examination of competitive β-radical-induced cleavages of N-C α and C α -C bonds of Peptides

  2015cites this paper
• Non-enzymatic ribonucleotide reduction in the prebiotic context.

  2015cites this paper
• Addition–fragmentation reaction of thionoesters compounds in free-radical polymerisation (methyl, cyanomethyl and styryl): a theoretical interpretation

  2015cites this paper
• Initiation Chemistries in Hydrocarbon (Aut)Oxidation.

  2015cites this paper
• The effect of leaving radical on the formation of tetrahydroselenophene by SHi ring closure: an experimental and computational study.

  2015cites this paper
• Effects of spin contamination on estimating bond dissociation energies of polycyclic aromatic hydrocarbons

  2015cites this paper
• H and D attachment to naphthalene: spectra and thermochemistry of cold gas-phase 1-C10H9 and 1-C10H8D radicals and cations.

  2015cites this paper
• The ONIOM Method and Its Applications.

  2015cites this paper
• The stability of nitrogen-centered radicals.

  2015cites this paper
• Theoretical calculation of reduction potentials

  2015cites this paper
• Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?

  2015cites this paper
• An ab initio and DFT study of the autoxidation of THF and THP.

  2015cites this paper
• Transfer Hydrogenation in Open-Shell Nucleotides — A Theoretical Survey

  2014cites this paper
• Entropy driven chain effects on ligation chemistry

  2014cites this paper
• Predicting pKa in Implicit Solvents: Current Status and Future Directions*

  2014cites this paper
• Coupled‐cluster reaction barriers of HO2+H2O+O3 : An application of the coupled‐cluster//Kohn–Sham density functional theory model chemistry

  2014cites this paper
• Computational electrochemistry: prediction of liquid-phase reduction potentials.

  2014cites this paper
• The kinetics of alkyl radical ring closures at selenium: formation of selenane

  2014cites this paper
• Are boryl radicals from amine-boranes and phosphine-boranes the most stable radicals?

  2014cites this paper
• Effect of protonation state and interposed connector groups on bond dissociation enthalpies of alcohols and related systems.

  2014cites this paper
• Atmospheric oxidation mechanism of toluene.

  2014cites this paper
• The kinetics of carbonyl radical ring closures

  2014cites this paper
• Desorption electrospray ionisation mass spectrometry of stabilised polyesters reveals activation of hindered amine light stabilisers

  2014cites this paper
• Prediction of Accurate Thermochemistry of Medium and Large Sized Radicals Using Connectivity-Based Hierarchy (CBH).

  2014cites this paper
• Modeling spin-forbidden monomer self-initiation reactions in spontaneous free-radical polymerization of acrylates and methacrylates.

  2014cites this paper
• A theoretical study of the thermodynamic and hydrogen-bond basicity of TEMPO radical and related nitroxides

  2014cites this paper
• Switching radical stability by pH-induced orbital conversion.

  2013cites this paper
• Assessment of G3(MP2)∕∕B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elements.

  2013cites this paper
• Computational Evaluation of the Sulfonyl Radical as a Universal Leaving Group for RAFT Polymerisation

  2013cites this paper
• Which side-reactions compromise nitroxide mediated polymerization?

  2013cites this paper
• First principles modelling of free-radical polymerisation kinetics

  2013cites this paper
• Hierarchy of relative bond dissociation enthalpies and their use to efficiently compute accurate absolute bond dissociation enthalpies for C-H, C-C, and C-F bonds.

  2013cites this paper
• Origins of the solvent effect on the propagation kinetics of acrylic acid and methacrylic acid

  2013cites this paper
• Chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions.

  2013cites this paper
• Manifestation of polar reaction pathways of 2,3-dichloro-5,6-dicyano-p-benzoquinone.

  2013cites this paper
• Atmospheric oxidation mechanism of 2,7-dimethylnaphthalene is different from that of monocyclic aromatic benzenes. A theoretical study.

  2013cites this paper
• Effect of substituents on the preferred modes of one-electron reductive cleavage of N-Cl and N-Br bonds.

  2013cites this paper