Explicitly correlated composite thermochemistry of transition metal species

Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?

(2013) Florian Pfeiffer et al.   JOURNAL OF CHEMICAL PHYSICS

Gaseous Vanadium Molybdate and Tungstates: Thermodynamic Properties and Structures

(2012) Anastasia O. Gunina et al.   INORGANIC CHEMISTRY

Explicitly Correlated Coupled Cluster Calculations for Molecules Containing Group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) Elements: Optimized Complementary Auxiliary Basis Sets for Valence and Core–Valence Basis Sets

(2012) J. Grant Hill et al.   Journal of Chemical Theory and Computation

Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures

(2012) Bun Chan et al.   Journal of Chemical Theory and Computation

Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies

(2012) David Feller et al.   MOLECULAR PHYSICS

A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation

(2012) Thomas F. Hughes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

(2012) Kirk A. Peterson et al.   THEORETICAL CHEMISTRY ACCOUNTS

Explicitly Correlated R12/F12 Methods for Electronic Structure

(2011) Liguo Kong et al.   CHEMICAL REVIEWS

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

Multireference Character for 3d Transition-Metal-Containing Molecules

(2011) Wanyi Jiang et al.   Journal of Chemical Theory and Computation

Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

(2011) Wanyi Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Structures, Acid−Base Properties, and Formation of Group 6 Transition Metal Hydroxides

(2011) Shenggang Li et al.   Journal of Physical Chemistry C

Application of explicitly correlated coupled-cluster methods to molecules containing post-3d main group elements

(2011) Kirk A. Peterson et al.   MOLECULAR PHYSICS

Prediction of Reliable Metal−PH3Bond Energies for Ni, Pd, and Pt in the 0 and +2 Oxidation States

(2010) Raluca Craciun et al.   INORGANIC CHEMISTRY

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar

(2010) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Electron Affinities, Fluoride Affinities, and Heats of Formation of the Second Row Transition Metal Hexafluorides: MF6(M = Mo, Tc, Ru, Rh, Pd, Ag)

(2010) Raluca Craciun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Explicitly correlated coupled cluster methods with pair-specific geminals

(2010) Hans-Joachim Werner et al.   MOLECULAR PHYSICS

Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories. javascript:filterformular(´3´)

(2010) Hans-Joachim Werner et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

(2009) Kazim E. Yousaf et al.   CHEMICAL PHYSICS LETTERS

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate thermochemistry for transition metal complexes from first-principles calculations

(2009) Nathan J. DeYonker et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Auxiliary Basis Sets for Density-Fitted MP2 Calculations: Correlation-Consistent Basis Sets for the 4d Elements

(2009) J. Grant Hill et al.   Journal of Chemical Theory and Computation

Investigation of Gaussian4 Theory for Transition Metal Thermochemistry

(2009) Nicholas J. Mayhall et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Thermochemistry for Transition Metal Oxide Clusters

(2009) Shenggang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case

(2008) Mihály Kállay et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia 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

Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn

(2008) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS