High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification.
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Explicitly correlated Wn theory: W1-F12 and W2-F12W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictionsPerformance of W4 theory for spectroscopic constants and electrical properties of small moleculesA survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structuresFurther benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studiesFully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules.Examining the heavy p-block with a pseudopotential-based composite method: atomic and molecular applications of rp-ccCA.Coupled-cluster calculations of C(2)H(2)Si and CNHSi structural isomers.Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation.Accurate benchmark calculations on the gas-phase basicities of small molecules.thermocalc - a poor man's approach to computational thermochemistry.A hierarchy of homodesmotic reactions for thermochemistry.Quantum chemical assessment of the binding energy of CuO+.Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods.Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model.Enthalpy of formation and anharmonic force field of diacetylene.Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures.Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions.Theoretical prediction of the ionization energies of the C4H7 radicals: 1-methylallyl, 2-methylallyl, cyclopropylmethyl, and cyclobutyl radicals.High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K.Thermodynamics of chemical reactions with COSMO-RS: the extreme case of charge separation or recombination.Revisiting the thermochemistry of chlorine fluorides.A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation.Cost reduction of high-order coupled-cluster methods via active-space and orbital transformation techniques.Quantitative prediction of gas-phase (15)N and (31)P nuclear magnetic shielding constants.Computation of potential energy surfaces with the multireference correlation consistent composite approach.Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory.Communication: The performance of non-iterative coupled cluster quadruples models.The ionization energy of C2.Basis set limit coupled-cluster studies of hydrogen-bonded systemsBasis set convergence of post-CCSD contributions to molecular atomization energies
P2860
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P2860
High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification.
description
2006 nî lūn-bûn
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2006年の論文
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2006年学术文章
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2006年学术文章
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name
High-accuracy extrapolated ab ...... ol and a vital simplification.
@en
High-accuracy extrapolated ab ...... ol and a vital simplification.
@nl
type
label
High-accuracy extrapolated ab ...... ol and a vital simplification.
@en
High-accuracy extrapolated ab ...... ol and a vital simplification.
@nl
prefLabel
High-accuracy extrapolated ab ...... ol and a vital simplification.
@en
High-accuracy extrapolated ab ...... ol and a vital simplification.
@nl
P2093
P2860
P50
P356
P1476
High-accuracy extrapolated ab ...... ol and a vital simplification.
@en
P2093
Christine Michauk
John F Stanton
Juana Vázquez
Jürgen Gauss
Mihály Kállay
P2860
P356
10.1063/1.2206789
P407
P577
2006-08-01T00:00:00Z