The adsorption of CO on Mg(001) constitutes a challenge for current density functional approximations because of its weak interaction character. In the present work we show that the M06-2X and M06-HF exchange-correlation functionals are the first ones to provide a simultaneously satisfactory description of adsorbate geometry, vibrational frequency shift, and adsorption energy of CO on MgO(001)....

The 14 Minnesota density functionals published between the years 2005 and early 2016 are benchmarked on a comprehensive database of 4986 data points (84 data sets) involving molecules composed of main-group elements. The database includes noncovalent interactions, isomerization energies, thermochemistry, and barrier heights, as well as equilibrium bond lengths and equilibrium binding energies o...

A practical method for calculating the pKa's of selenols in aqueous solution has been developed by using density functional theory with the SMD solvation model and up to three explicit water molecules. The pKa's of 30 different organoselenols, 16 with known experimental pKa's, have been calculated by using three different functionals (ωB97XD, B3LYP, and M06-2X) and two basis sets (6-31+G(d,p) a...

Accurate description of hydrogen-bonding energies between water molecules and van der Waals interactions between guest molecules and host water cages is crucial for study of methane hydrates (MHs). Using high-level ab initio MP2 and CCSD(T) results as the reference, we carefully assessed the performance of a variety of exchange-correlation functionals and various basis sets in describing the no...

BACKGROUND Chemicals generically referred to as flavonoids belong to the group of phenolic compounds and constitute an important group of secondary metabolites due to their applications as well as their biochemical properties. Flavonoids, which share a common benzo- γ-pyrone structure, constitute a kind of compound which are highly ubiquitous in the plant kingdom. FINDINGS The M06 family of d...

We present two new hybrid meta exchangecorrelation functionals, called M06 and M06-2X. The M06 functional is parametrized including both transition metals and nonmetals, whereas the M06-2X functional is a highnonlocality functional with double the amount of nonlocal exchange (2X), and it is parametrized only for nonmetals.The functionals, alongwith the previously publishedM06-L local functional...

The performance of the time-dependent density functional theory (TDDFT) approach has been evaluated for the electronic spectrum of the UO(2)(2+), NUO(+) and NUN molecules. Different exchange-correlation functionals (LDA, PBE, BLYP, B3LYP, PBE0, M06, M06-L, M06-2X, CAM-B3LYP) and the SAOP model potential have been investigated, as has the relative importance of the adiabatic local density approx...

In this study the influence of the phosphorothioate internucleotide bond on the electronic properties of single and double-stranded short nucleotides has been investigated at the M06-2X/6-31+G** level of theory in the gaseous phase. Due to the chirality of the phosphorus atom in a phosphorothioate (PT) internucleotide diester bond, the adiabatic/vertical mode of electron affinity/ionization pot...

Water hexamers provide a critical testing ground for validating potential energy surface predictions because they contain structural motifs not present in smaller clusters. We tested the ability of 11 density functionals (four of which are local and seven of which are nonlocal) to accurately predict the relative energies of a series of low-lying water hexamers, relative to the CCSD(T)/aug'-cc-p...

The dispersion corrected B97-D functional studies find a previously overlooked conformer of the buckycatcher C(60)H(28) (2) exhibiting intramolecular pi-pi stacking of its corannulene pincers to represent a global potential energy minimum conformation. B97-D/TZVP calculated geometry of C(60)@2 supramolecular assembly is in excellent agreement with the X-ray structure, slightly better than the p...