Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …

London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …

The development of van der Waals density functional approximations (vdW-DFAs) has
gained considerable interest over the past decade. While in a strictest sense, energy …

A thorough energy benchmark study of various density functionals (DFs) is carried out with
the new GMTKN30 database for general main group thermochemistry, kinetics and …

We present an extended and improved version of our recently published database for
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …

Although density functional theory is widely used in the computational chemistry community,
the most popular density functional, B3LYP, has some serious shortcomings:(i) it is better for …

We present two new hybrid meta exchange-correlation functionals, called M06 and M06-2X.
The M06 functional is parametrized including both transition metals and nonmetals, whereas …

The recently developed domain-based local pair natural orbital coupled cluster theory with
single, double, and perturbative triple excitations (DLPNO-CCSD (T)) delivers results that …