Localized orbital corrections applied to thermochemical errors in density functional theory: The role of basis set and application to molecular reactions

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Performance of B3LYP Density Functional Methods for a Large Set of Organic Molecules

(2008) Julian Tirado-Rives et al.   Journal of Chemical Theory and Computation

Evaluation of the Enthalpy of Formation, Proton Affinity, and Gas-Phase Basicity of γ-Butyrolactone and 2-Pyrrolidinone by Isodesmic Reactions

(2008) Ricardo Vessecchi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers

(2008) Erin E. Dahlke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations

(2008) Franco Cozzi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field

(2008) Haydee Valdes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational characterization and modeling of buckyball tweezers: density functional study of concave–convex π⋯π interactions

(2008) Yan Zhao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS