W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
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Explicitly correlated Wn theory: W1-F12 and W2-F12Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical proceduresToward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?The Harvard organic photovoltaic datasetFurther benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studiesAccurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution.Fast, accurate evaluation of exact exchange: The occ-RI-K algorithmA computationally efficient double hybrid density functional based on the random phase approximation.Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.The Guinness molecules for the carbohydrate formula.Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions.Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?Energy benchmarks for water clusters and ice structures from an embedded many-body expansion.Self-consistent Kohn-Sham method based on the adiabatic-connection fluctuation-dissipation theorem and the exact-exchange kernel.Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation.Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012)].Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections.The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.ωB97X-V: a 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy.Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures.Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar.Tin-carbon clusters and the onset of microscopic level immiscibility: Experimental and computational study.Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation.A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.Revisiting the thermochemistry of chlorine fluorides.W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods.C-F Bond Activation by Silylium Cation/Phosphine Frustrated Lewis Pairs: Mono-Hydrodefluorination of PhCF3 , PhCF2 H and Ph2 CF2.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.Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicability.Pressure dependent low temperature kinetics for CN + CH3CN: competition between chemical reaction and van der Waals complex formation.Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets.Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theoriesLarge-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacityStatistical analysis of activation and reaction energies with quasi-variational coupled-cluster theoryThe cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculationsA 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?Basis set convergence of explicitly correlated double-hybrid density functional theory calculations
P2860
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P2860
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
description
2011 nî lūn-bûn
@nan
2011 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
W4-11: A high-confidence bench ...... from first-principles W4 data
@ast
W4-11: A high-confidence bench ...... from first-principles W4 data
@en
type
label
W4-11: A high-confidence bench ...... from first-principles W4 data
@ast
W4-11: A high-confidence bench ...... from first-principles W4 data
@en
prefLabel
W4-11: A high-confidence bench ...... from first-principles W4 data
@ast
W4-11: A high-confidence bench ...... from first-principles W4 data
@en
P3181
P1476
W4-11: A high-confidence bench ...... from first-principles W4 data
@en
P2093
Shauli Daon
P304
P3181
P356
10.1016/J.CPLETT.2011.05.007
P577
2011-07-01T00:00:00Z