Data sets of benchmark interaction energies in noncovalent complexes are an important tool
for quantifying the accuracy of computational methods used in this field, as well as for the …

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 …

Atomic and cationic radii have been calculated for the first 96 elements, together with
selected anionic radii. The metric adopted is the average distance from the nucleus where …

The latest release of NWChem delivers an open-source computational chemistry package
with extensive capabilities for large scale simulations of chemical and biological systems …

Bond order is an important concept for understanding the nature of a chemical bond. In this
work, we propose a novel definition of bond order, called the Laplacian bond order (LBO) …

A series of correlation consistent basis sets have been developed for the post-d group 16–
18 elements in conjunction with small-core relativistic pseudopotentials of the energy …

Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and
alkaline earth metals Li, Be, Na, and Mg have been developed, including the valence (cc-pV …

The current state of the art in wavefunction-based electronic structure methods is illustrated
via discussions of the most important effects incorporated into a selection of high-accuracy …

New correlation consistent-like basis sets have been developed for the post-d group 13–15
elements (Ga–As, In–Sb, Tl–Bi) employing accurate, small-core relativistic pseudopotentials …

We present a quantum mechanical model capable of describing isotropic compression of
single atoms in a non-reactive neon-like environment. Studies of 93 atoms predict drastic …