How accurate are electronic structure methods for actinoid chemistry?

On the Analysis of the Cr−Cr Multiple Bond in Several Classes of Dichromium Compounds

(2010) G. La Macchia et al.   INORGANIC CHEMISTRY

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment

(2010) Ivan Infante et al.   JOURNAL OF PHYSICAL CHEMISTRY A

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Binding Motifs for Lanthanide Hydrides: A Combined Experimental and Theoretical Study of the MHx(H2)ySpecies (M = La−Gd;x= 1−4;y= 0−6)

(2009) Ivan Infante et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Gas-Phase Energetics of Actinide Oxides: An Assessment of Neutral and Cationic Monoxides and Dioxides from Thorium to Curium†

(2009) Joaquim Marçalo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Which density functional should be used to study actinyl complexes?

(2009) Jonathan P. Austin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons

(2009) Abdul Rehaman Moughal Shahi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

(2008) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF3

(2008) Björn O. Roos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Is Fullerene C60Large Enough to Host a Multiply Bonded Dimetal?

(2008) Ivan Infante et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY