Ab initio as well as density functional computations have been carried out to test their ability to reproduce experimental equilibrium constants. Three kinds of equilibriums in the gaseous phase have been studied: equilibriums involving nitrogenized compounds or methanol or chlorinated compounds. The basis set effect is also examined. In this work, we show that hybrid HF-DFT and G2 methods seem to be the best adapted to compute this thermodynamic parameter.
No takes yet. Share an insight, caveat, or question.
Bohr et al. (1998) studied this question.
Synapse has enriched 5 related papers. Consider them for comparative context: