Composite ab initio methods are multistep theoretical procedures specifically designed to
obtain highly accurate thermochemical and kinetic data with confident sub‐kcal mol− 1 or …

New correlation consistent basis sets based on both pseudopotential (PP) and all-electron
Douglas-Kroll-Hess (DKH) Hamiltonians have been developed from double-to quadruple …

Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation
consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for …

New correlation consistent basis sets optimized using the all-electron third-order Douglas-
Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac …

Computational electronic structure calculations are routinely undertaken to predict
thermodynamic properties of various species. However, the application of highly accurate …

The atomization enthalpies of the U (VI) species UF6 and the uranium oxyhalides UO2X2
(X= F, Cl, Br, I, and At) were calculated using a composite relativistic Feller–Peterson–Dixon …

Benchmark spinor-based relativistic coupled-cluster calculations for the ionization energies
of the uranium atom, the uranium monoxide molecule (UO), and the uranium dioxide …

Literature-available experimental and theoretical total atomization energies and enthalpies
of formation (at 0 and 298 K) of the Groups 10–12 transition metal difluorides, dichlorides …

Uranium oxide clusters UO x–(x= 3–5) were produced by laser vaporization and
characterized by photoelectron spectroscopy and quantum theory. Photoelectron spectra …

The thermochemistry of halocarbon species containing iodine and bromine is examined
through an extensive interplay between new Feller–Peterson–Dixon (FPD) style composite …