… -2X and M06-HF) used in the present work leads to the … chemistry and reactivity of the
Naringenin molecule, yielding reasonable results. However, for the case of the M06-2X and M06-…

… chemistry [11]. In fact the present work is a good chance to test the capability of the most
recent reactivity descriptors coming from the chemical reactivity … of the M06 family of density …

… study of the performance of the M06 family of density functionals for the description of the
chemical reactivity of Rhodamine B. The knowledge of reactivity on a molecule is an essential …

… of the M06 family of functionals (M06-L, M06, M06-2X, and M06-… We find that M06-L is
one of the most accurate local … energies, that M06-2X outperforms BHHLYP, and that M06-HF …

… of nutraceuticals by means of Computational Chemistry and Molecular Modeling. … of the
M06 family of density functionals for the description of the chemical reactivity of Naringin as a …

… calculations; we find that M06-L local functional of the M06 family largely improves over the
… thermochemistry, reactive energy barriers, and weak interactions. The M06 family has been …

… of databases in Chemistry and Physics. The chemical reactivity descriptors for these systems
… in an attempt to relate their intrinsic chemical reactivity with the ability to inhibit the action of …

… The principal objective of this work was to study the molecular structure and chemical
reactivity (electronic affinity, A; ionization potential, I; electronegativity, χ; hardness, η; …

… Net electrophilicity as a global reactivity descriptor and local hypersoftness as a local
reactivity descriptor were the used tools to distinguish reactivity and selectivity among these …

… , and the entire M05 and M06 suites of meta-generalized gradient … Although the M06 and
M06-L DFT functionals have been … This M0 family of meta-GGA functionals will be tested here …