Accurate thermochemistry for transition metal complexes from first-principles calculations

Analysing the chromium–chromium multiple bonds using multiconfigurational quantum chemistry

(2009) Marcin Brynda et al.   CHEMICAL PHYSICS LETTERS

Towards the intrinsic error of the correlation consistent Composite Approach (ccCA)

(2009) Nathan J. DeYonker et al.   MOLECULAR PHYSICS

Bonding and Structure of Copper Nitrenes

(2008) Thomas R. Cundari et al.   INORGANIC CHEMISTRY

Electronic Design Criteria for O−O Bond Formation via Metal−Oxo Complexes

(2008) Theodore A. Betley et al.   INORGANIC CHEMISTRY

Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc–Zn

(2008) Nicholas J. Mayhall et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional localized orbital corrections for transition metals

(2008) David Rinaldo et al.   JOURNAL OF CHEMICAL PHYSICS

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

(2008) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Application of the Correlation Consistent Composite Approach (ccCA) to Third-Row (Ga−Kr) Molecules

(2008) Nathan J. DeYonker et al.   Journal of Chemical Theory and Computation

Molecular Structures and Energetics of the (TiO2)n(n= 1−4) Clusters and Their Anions

(2008) Shenggang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of the correlation-consistent composite approach for sulfur species

(2008) T. Gavin Williams et al.   Journal of Sulfur Chemistry

Probing the Electronic and Structural Properties of Chromium Oxide Clusters (CrO3)n−and (CrO3)n(n= 1–5): Photoelectron Spectroscopy and Density Functional Calculations

(2008) Hua-Jin Zhai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY