A benchmark study on all possible density functional theory (DFT) methods in Gaussian09 is
done to locate functionals that agree well with CCSD/aug‐cc‐pVTZ geometry and Ave …

The CCSD (T) method is often called the “gold standard” of computational chemistry,
because it is one of the most accurate methods applicable to reasonably large molecules. It …

A recently proposed double-hybrid functional called XYG3 and a semilocal GGA functional
(B97-D) with a semiempirical correction for van der Waals interactions have been applied to …

Noncovalent intermolecular interactions are very important in many research areas.
Therefore, it is vital to understand the extent to which approximate density functionals give a …

A vast number of noncovalent interaction energies at the counterpoise corrected CCSD (T)
level have been collected from the literature to build a diverse new data set. The whole data …

With numerous new quantum chemistry methods being developed in recent years and the
promise of even more new methods to be developed in the near future, it is clearly critical …

High-quality benchmark computations are critical for the development and assessment of
approximate methods to describe noncovalent interactions. Recent advances in the …

Dispersion‐corrected density functional theory is assessed on the new S66 and S66x8
benchmark sets for non‐covalent interactions. In total, 17 different density functionals are …

Accurate MP2 and CCSD (T) complete basis set (CBS) interaction energy curves (14 points
for each curve) have been obtained for 20 of the dimers reported in the S22 set and …

An accurate description of noncovalent interaction energies is one of the most challenging
tasks in computational chemistry. To date, nonempirical CCSD (T)/CBS has been used as a …