G
Glênisson de Oliveira
Researcher at Weizmann Institute of Science
Publications - 9
Citations - 1521
Glênisson de Oliveira is an academic researcher from Weizmann Institute of Science. The author has contributed to research in topics: Coupled cluster & Ab initio. The author has an hindex of 7, co-authored 9 publications receiving 1408 citations.
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Towards standard methods for benchmark quality ab initio thermochemistry :w1 and w2 theory
TL;DR: In this article, two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation (ΔHf∘) of first and second-row compounds to very high accuracy are presented.
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Benchmark ab Initio Energy Profiles for the Gas-Phase SN2 Reactions Y- + CH3X → CH3Y + X- (X,Y = F,Cl,Br). Validation of Hybrid DFT Methods
TL;DR: In this paper, the energy properties of the gas-phase SN2 reactions were studied using W1 and W2 ab initio computational thermochemistry methods, including CCSD coupled cluster methods, basis sets of up to spdfgh quality, extrapolations to the oneparticle basis set limit, and contributions of inner-shell correlation, scalar relativistic effects, and (where relevant) first-order spin−orbit coupling.
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Benchmark {\em ab initio} energy profiles for the gas-phase S$_N$2 reactions Y$^-$ + CH$_3$X $\to$ CH$_3$Y + X$^-$ (X,Y = F,Cl,Br). Validation of hybrid DFT methods
TL;DR: In this article, the energy properties of the gas-phase S$_N$2 reactions were studied using W1 and W2 computational thermochemistry methods, including G2 theory, G3 theory, CBS-QB3, and mPW1K functional.
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Electron affinities of the first- and second-row atoms: Benchmark ab initio and density-functional calculations
TL;DR: In this paper, a benchmark ab initio and density-functional theory (DFT) study has been carried out on the electron affinities of the first and second-row atoms.
Journal ArticleDOI
Towards standard methods for benchmark quality ab initio thermochemistry --- W1 and W2 theory
TL;DR: In this paper, two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation (HE) of first and second-row compounds to very high accuracy are presented.