We present a new hybrid meta exchange-correlation functional, called M05-2X, for thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a full discussion of the new M05 functional, previously presented in a short communication. The M05 functional was parametrized including both metals and nonmetals, whereas M05-2X is a high-nonlocality functional with double the...

In the context of high-accuracy computational thermochemistry, the valence coupled cluster with all singles and doubles (CCSD) correlation component of molecular atomization energies presents the most severe basis set convergence problem, followed by the (T) component. In the present paper, we make a detailed comparison, for an expanded version of the W4-11 thermochemistry benchmark, between, o...

After the combustions, the phosphoric acid was, in fact, in aqueous solution, so that a correction for the heat of solution was necessary. These combustions were made in a static bomb, and as a result the concentration of phosphoric acid probably varied considerably in different parts of the bomb, leading to the comparatively large error of ±O·l per cent, associated with the heats of combustion...

The homolytic bond dissociation energies of the transition-metal neutral hydrides, D’(M-H) (M = V, Cr) , are experimentally determined by using guided ion beam tandem mass spectrometry to measure the kinetic energy dependence of the endothermic hydride abstraction reactions of M+ with mono-, di-, and trimethylamine. From the thresholds of these reactions, we derive the 0 K values of DO(V-H)=2.1...

the doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. the am1, pm3, and pm6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. the enthalpy changes, gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...

To provide insight and understanding of the thermochemistry underlying hydrocarbon rearrangements on transition metal surfaces, we report systematic studies of hydrocarbon radicals chemisorbed on metal clusters representing the closest packed surfaces of the six second and third row group VIII transition metals. Using first principles quantum mechanics [nonlocal density functional theory with e...

Using standard thermodynamic data it is shown that the oxidation of glucose by nitrogen to give carbon dioxide and ammonia is an overall reaction that involves a substantial evolution of heat and decrease in free energy. This is not in accordance with literature statements that biological nitrogen fixation is endothermic. In the concluding section a Frost diagram is used to survey the thermodyn...