The calculation of accurate reaction energies and barrier heights is essential in
computational studies of reaction mechanisms and thermochemistry. To assess methods …

A recently developed model chemistry (denoted as junChS [Alessandrini, S.; et al. J. Chem.
Theory Comput. 2020, 16, 988–1006]) has been extended to the employment of explicitly …

The hundreds of density functional theory (DFT) methods developed over the past three
decades are often referred to as the “zoo” of DFT approximations. In line with this …

In this study, 550 C–F bond dissociation energies (BDEs) of a variety of per-and
polyfluoroalkyl substances (PFASs) obtained from high-level DLPNO-CCSD (T)/CBS …

Accurate thermochemistry is essential in many chemical disciplines, such as astro-,
atmospheric, or combustion chemistry. These areas often involve fleetingly existent …

The “dative” covalent interactions between metals and ligands in coordination compounds,
ie, metal-to-ligand and ligand-to-metal donation, are manifestations of electron …

Approximate solutions to the ab initio electronic structure problem have been a focus of
theoretical and computational chemistry research for much of the past century, with the goal …

In this work, we report the benchmark binding energies of the seven complexes within the L7
data set, six host–guest complexes from the S12L data set, a C60 dimer, the DNA–ellipticine …

Accurate electronic energies and properties are crucial for successful reaction design and
mechanistic investigations. Computing energies and properties of molecular structures has …

Many industrially and environmentally relevant reactions occur in the liquid phase. An
accurate prediction of the rate constants is needed to analyze the intricate kinetic …