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Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Y Zhao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
X Xu et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Systematic quantum chemical study of DNA-base tautomers
M Piacenza et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Development of density functionals for thermochemical kinetics
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: The MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
A standard set of pericyclic reactions of hydrocarbons for the benchmarking of computational methods: The performance of ab initio, density functional, CASSCF, CASPT2, and CBS-QB3 methods for the prediction of activation barriers, reaction energetics, and transition state geometries
V Guner et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Small representative benchmarks for thermochemical calculations
BJ Lynch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Improved third-order Moller-Plesset perturbation theory
S Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Improved second-order Moller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited
KA Peterson et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Problematic energy differences between cumulenes and poly-ynes: Does this point to a systematic improvement of density functional theory?
HL Woodcock et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
New exchange-correlation density functionals: The role of the kinetic-energy density
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Diels-Alder reactivity of butadiene and cyclic five-membered dienes ((CH)4X, X = CH2, SiH2, O, NH, PH, and S) with ethylene:: A benchmark study
TC Dinadayalane et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
F Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
PJ Wilson et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Assessment of a new local exchange functional OPTX
WM Hoe et al.
CHEMICAL PHYSICS LETTERS (2001)
Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities
S Parthiban et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A new parametrization of exchange-correlation generalized gradient approximation functionals
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A complete basis set model chemistry. VII. Use of the minimum population localization method
JA Montgomery et al.
JOURNAL OF CHEMICAL PHYSICS (2000)