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 …

We propose an extension of the basis sets proposed by Ahlrichs and coworkers at Karlsruhe
(these basis sets are designated as the second-generation default or “def2” basis sets in the …

The performance of 18 density functional approximations has been tested for a very
challenging task, the calculations of rate constants for radical‐molecule reactions in …

Because the one-electron basis set limit is difficult to reach in correlated post-Hartree–Fock
ab initio calculations, the low-cost route of using methods that extrapolate to the estimated …

A widespread belief persists that the Boys–Bernardi function counterpoise (CP) procedure
“overcorrects” supramolecular interaction energies for the effects of basis-set superposition …

We present sets of convergent, partially augmented basis set levels corresponding to
subsets of the augmented “aug-cc-pV (n+ d) Z” basis sets of Dunning and co-workers. We …

The reactions of caffeine (CAF) with different reactive oxygen species (ROS) have been
studied using density functional theory. Five mechanisms of reaction have been considered …

The basis set superposition effect (BSSE) is a simple concept, and its validity is almost
universally accepted. So is the counterpoise method to correct for it. The idea is that the …

Glutathione, which is the most abundant cytosolic thiol, plays important roles in the non-
enzymatic antioxidant defence system. Its free radical scavenging activity towards radicals of …

We present the CHAL336 benchmark set—the most comprehensive database for the
assessment of chalcogen-bonding (CB) interactions. After careful selection of suitable …