Basis-set convergence in correlated calculations on Ne, N2, and H2O
about
A simple complex on the verge of breakdown: isolation of the elusive cyanoformate ionW4 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?A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structuresConformational Preferences in Small Peptide Models: The Relevance of cis/trans-Conformations.The energy computation paradox and ab initio protein foldingExtensions and applications of the A24 data set of accurate interaction energies.Pair potential for helium from symmetry-adapted perturbation theory calculations and from supermolecular data.Fluctuation-dissipation theorem density-functional theory.Intensity and wavelength control of a single molecule reaction: simulation of photodissociation of cold-trapped MgH+.Infrared photodissociation of a water molecule from a flexible molecule-H2O complex: rates and conformational product yields following XH stretch excitation.Combined vacuum ultraviolet laser and synchrotron pulsed field ionization study of CH2BrCl.Growth of polyaromatic molecules via ion-molecule reactions: an experimental and theoretical mechanistic study.Long-range-corrected hybrid density functionals including random phase approximation correlation: application to noncovalent interactions.Hybrid functionals including random phase approximation correlation and second-order screened exchange.Improved parameterization of interatomic potentials for rare gas dimers with density-based energy decomposition analysis.Theoretical study of Al+-RG (RG = He-Rn).Spectral shifts and structures of phenol...Ar(n) clusters.Basis set convergence of molecular correlation energy differences within the random phase approximation.Solid-state structure of bromine azide.High-level ab initio predictions for the ionization energy, bond dissociation energies, and heats of formation of cobalt carbide (CoC) and its cation (CoC+).Accurate determination of the binding energy of the formic acid dimer: the importance of geometry relaxation.Unveiling the non-covalent interactions of molecular homodimers by dispersion-corrected DFT calculations and collision-induced broadening of ro-vibrational transitions: application to (CH2F2)2 and (SO2)2.Binding energies of the π-stacked anisole dimer: new molecular beam-laser spectroscopy experiments and CCSD(T) calculations.Rotationally resolved state-to-state photoionization and the photoelectron study of vanadium monocarbide and its cations (VC/VC(+)).Probing the structural and dynamical properties of liquid water with models including non-local electron correlation.Insight into organic reactions from the direct random phase approximation and its corrections.Parmbsc1: a refined force field for DNA simulations.Investigating inclusion complexes using quantum chemical methods.Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds.London dispersion in molecular chemistry--reconsidering steric effects.State-of-the-art ab initio potential energy curve for the xenon atom pair and related spectroscopic and thermophysical properties.Dissection of H-bonding interactions in a glycolic acid-water dimer.Identification of the smallest peptide with a zwitterion as the global minimum: a first-principles study on arginine-containing peptides.Thermophysical properties of krypton-helium gas mixtures from ab initio pair potentials.Intermolecular potential energy surface and thermophysical properties of propane.The thermochemistry of london dispersion-driven transition metal reactions: getting the 'right answer for the right reason'.Guided ion beam and theoretical studies of the reactions of Re+, Os+, and Ir+ with CO.Theoretical prediction of new noble-gas molecules FNgBNR (Ng = Ar, Kr, and Xe; R = H, CH3, CCH, CHCH2, F, and OH).
P2860
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P2860
Basis-set convergence in correlated calculations on Ne, N2, and H2O
description
im April 1998 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у квітні 1998
@uk
name
Basis-set convergence in correlated calculations on Ne, N2, and H2O
@en
Basis-set convergence in correlated calculations on Ne, N2, and H2O
@nl
type
label
Basis-set convergence in correlated calculations on Ne, N2, and H2O
@en
Basis-set convergence in correlated calculations on Ne, N2, and H2O
@nl
prefLabel
Basis-set convergence in correlated calculations on Ne, N2, and H2O
@en
Basis-set convergence in correlated calculations on Ne, N2, and H2O
@nl
P2093
P50
P1476
Basis-set convergence in correlated calculations on Ne, N2, and H2O
@en
P2093
Angela K. Wilson
Asger Halkier
Jeppe Olsen
Poul Jørgensen
P304
P356
10.1016/S0009-2614(98)00111-0
P577
1998-04-01T00:00:00Z