Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities
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Explicitly correlated Wn theory: W1-F12 and W2-F12W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictionsW3 theory: robust computational thermochemistry in the kJ/mol accuracy rangeToward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methodsA path integral approach to molecular thermochemistryThe H + CO ⇌ HCO reaction studied by ab initio benchmark calculations.Octahydriodo diborane (B2H8) and its protonated cations containing five-, six-, and seven-coordinate boron atoms.Lithium monoxide anion: a ground-state triplet with the strongest base to date.Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules.Collision-induced thermochemistry of reactions of dissociation of glycyl-homopeptides-An experimental and theoretical analysis.Examining the heavy p-block with a pseudopotential-based composite method: atomic and molecular applications of rp-ccCA.A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes.Thermodynamic properties of chloramine formation and related reactions during water treatment: a G4MP2, G4, and W1BD theoretical study.Combined crossed beam and theoretical studies of the C(1D) + CH4 reaction.Tunneling in H loss from energy selected ethanol ions.Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012)].Small (poly)unsaturated oxygen containing ions and molecules: a brief assessment of their thermochemistry based on computational chemistry.ωB97X-V: a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy.Accurate ab initio predictions of ionization energies of hydrocarbon radicals: CH2, CH3, C2H, C2H3, C2H5, C3H3, and C3H5.The Stability of α-Hydroperoxyalkyl Radicals.Accurate ab initio predictions of ionization energies and heats of formation for the 2-propyl, phenyl, and benzyl radicals.Insertion, elimination and isomerisation of olefins at alkylaluminium hydride: an experimental and theoretical study.Torsional potential of 4,4'-bipyridine: ab initio analysis of dispersion and vibrational effects.The oxidation of sulfur dioxide by single and double oxygen transfer paths.An efficient extrapolation to the (T)/CBS limit.Theoretical prediction of the ionization energies of the C4H7 radicals: 1-methylallyl, 2-methylallyl, cyclopropylmethyl, and cyclobutyl radicals.Dissociative photoionization of mono-, di- and trimethylamine studied by a combined threshold photoelectron photoion coincidence spectroscopy and computational approach.A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.Threshold collision-induced dissociation and theoretical study of protonated azobenzene.Accurate extrapolation of electron correlation energies from small basis sets.Spectroscopic characterization of the ethyl radical-water complex.Accurate adsorption energies of small molecules on oxide surfaces: CO-MgO(001).Proton solvation in protic and aprotic solvents.Performance of the major semiempirical, ab initio, and DFT methods for isomerization enthalpies of linear to branched heptanes.Computation of potential energy surfaces with the multireference correlation consistent composite approach.The correlation-consistent composite approach: application to the G3/99 test set.Mechanistic aspects of gas-phase hydrogen-atom transfer from methane to [CO](·+) and [SiO](·+) : why do they differ?Initiation Chemistries in Hydrocarbon (Aut)Oxidation.
P2860
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P2860
Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities
description
im April 2001 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у квітні 2001
@uk
name
Assessment of W1 and W2 theori ...... rmation, and proton affinities
@en
Assessment of W1 and W2 theori ...... rmation, and proton affinities
@nl
type
label
Assessment of W1 and W2 theori ...... rmation, and proton affinities
@en
Assessment of W1 and W2 theori ...... rmation, and proton affinities
@nl
prefLabel
Assessment of W1 and W2 theori ...... rmation, and proton affinities
@en
Assessment of W1 and W2 theori ...... rmation, and proton affinities
@nl
P2860
P356
P1476
Assessment of W1 and W2 theori ...... rmation, and proton affinities
@en
P2093
Jan M. L. Martin
Srinivasan Parthiban
P2860
P304
P356
10.1063/1.1356014
P407
P577
2001-04-08T00:00:00Z
P818
physics/0101072