Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights
about
Computational electrochemistry: prediction of liquid-phase reduction potentials.Regularized orbital-optimized second-order perturbation theory.Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method.Energetics and molecular dynamics of the reaction of HOCO with HO(2) radicals.Extrapolating potential energy surfaces by scaling electron correlation: isomerization of bicyclobutane to butadiene.What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights?Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4-->HF+CH3 reaction.High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomiMultilevel geometry optimizationDeuterium and carbon‐13 kinetic isotope effects for the reaction of OH with CH4Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 KInterpolated variational transition‐state theory: Practical methods for estimating variational transition‐state properties and tunneling contributions to chemical reaction rates from electronic structure calculationsAb initio transition state theory calculations of the reaction rate for OH+CH4→H2O+CH3Transition state structure, barrier height, and vibrational frequencies for the reaction Cl+CH4→CH3+HClSupercomputer Chemistry At the University of MinnesotaBasis-set extrapolation of the correlation energyDouble-hybrid density functionalsSpin-component-scaled electron correlation methods
P2860
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P2860
Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights
description
im September 1986 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у вересні 1986
@uk
name
Scaling all correlation energy ...... d energies and barrier heights
@en
Scaling all correlation energy ...... d energies and barrier heights
@nl
type
label
Scaling all correlation energy ...... d energies and barrier heights
@en
Scaling all correlation energy ...... d energies and barrier heights
@nl
prefLabel
Scaling all correlation energy ...... d energies and barrier heights
@en
Scaling all correlation energy ...... d energies and barrier heights
@nl
P356
P1476
Scaling all correlation energy ...... d energies and barrier heights
@en
P2093
Mark S. Gordon
P304
P356
10.1021/JA00278A007
P407
P577
1986-09-01T00:00:00Z