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Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
P Jurecka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Seemingly simple stereoelectronic effects in alkane isomers and the implications for Kohn-Sham density functional theory
Stefan Grimme
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Accurate ab initio binding energies of alkaline earth metal clusters
JS Lee
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase:: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic Simulations
D Reha et al.
CHEMISTRY-A EUROPEAN JOURNAL (2005)
Activation energies of pericyclic reactions: Performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydrocarbon pericyclic reactions
DH Ess et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
JP Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Benchmark databases for nonbonded interactions and their use to test density functional theory
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
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)
Systematic quantum chemical study of DNA-base tautomers
M Piacenza et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
High-level ab initio calculations for the four low-lying families of minima of (H2O)20.: I.: Estimates of MP2/CBS binding energies and comparison with empirical potentials
GS Fanourgakis et al.
JOURNAL OF CHEMICAL PHYSICS (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)
The van der Waals potentials between all the rare gas atoms from He to Rn
KT Tang et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Effectiveness of diffuse basis functions for calculating relative energies by density functional theory
BJ Lynch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
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)
Benchmark quantum Monte Carlo calculations
JC Grossman
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)
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)
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