DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections.
about
Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical proceduresAccurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution.Density functional theory and hydrogen bonds: are we there yet?Photoisomerization action spectroscopy: flicking the protonated merocyanine-spiropyran switch in the gas phase.A computationally efficient double hybrid density functional based on the random phase approximation.Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.Dissecting the accountability of parameterized and parameter-free single-hybrid and double-hybrid functionals for photophysical properties of TADF-based OLEDs.Structural and relative energy assessments of DFT functionals and the MP2 method to describe the gas phase methylation of nitronates: [R(1)R(2)CNO2](-) + CH3I.The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory.Orbital optimized double-hybrid density functionals.Construction of a parameter-free doubly hybrid density functional from adiabatic connection.A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0.A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.On the inclusion of post-MP2 contributions to double-hybrid density functionals.Definitive thermochemistry and kinetics of the interconversions among conformers of n-butane and n-pentane.W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods.Mechanism of the Copper/TEMPO-Catalyzed Aerobic Oxidation of Alcohols.Should "anion-π interactions" be called "anion-σ interactions"? A revision of the origin of some hole-bonds and their nomenclature.How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder.Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory.General optimization procedure towards the design of a new family of minimal parameter spin-component-scaled double-hybrid density functional theory.Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.Mechanistic Aspects of Aryl-Halide Oxidative Addition, Coordination Chemistry, and Ring-Walking by Palladium.Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets.Quadratic integrand double-hybrid made spin-component-scaled.Ultraslow isomerization in photoexcited gas-phase carbon cluster [Formula: see text].Effects of isosteric substitutions on the conformational preference and cis–trans isomerization of proline-containing peptidesPropensities of peptides containing the Asn-Gly segment to form β-turn and β-hairpin structuresPropensities to form the β-turn and β-hairpin structures ofd-Pro-Gly and Aib-d-Ala containing peptides: a computational studyThe INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?Double-hybrid density functionalsSpin-component-scaled electron correlation methodsSurprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximationsComment on “Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0” [J. Chem. Phys. 136, 174103 (2012)]Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methodsA simple DFT-based diagnostic for nondynamical correlationExplicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures?
P2860
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P2860
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
@yue
2011年學術文章
@zh
2011年學術文章
@zh-hant
name
DSD-PBEP86: in search of the b ...... P2 and dispersion corrections.
@en
DSD-PBEP86: in search of the b ...... P2 and dispersion corrections.
@nl
type
label
DSD-PBEP86: in search of the b ...... P2 and dispersion corrections.
@en
DSD-PBEP86: in search of the b ...... P2 and dispersion corrections.
@nl
prefLabel
DSD-PBEP86: in search of the b ...... P2 and dispersion corrections.
@en
DSD-PBEP86: in search of the b ...... P2 and dispersion corrections.
@nl
P356
P1476
DSD-PBEP86: in search of the b ...... MP2 and dispersion corrections
@en
P2093
Sebastian Kozuch
P304
20104-20107
P356
10.1039/C1CP22592H
P407
P577
2011-10-12T00:00:00Z