{Reference Type}: Journal Article
{Title}: Performance of group additivity methods for predicting the stability of uranyl complexes.
{Author}: Petrus E;Bo C;
{Journal}: J Comput Chem
{Volume}: 41
{Issue}: 11
{Year}: Apr 2020 30
{Factor}: 3.672
{DOI}: 10.1002/jcc.26157
{Abstract}: Herein, we investigated the viability of two group additivity methods for predicting Gibbs energies of a set of uranyl complexes. In first place, we proved that both density functional theory (DFT)-based methods and Serezhkin's stereoatomic model provide equivalent answers in terms of stability. Moreover, we proposed a novel methodology based on Mayer's population analysis for estimating Serezhkin's empirical parameters theoretically. On the other hand, we showed that Cheong and Persson linear algebra methodology can be successfully applied to uranyl complexes, and analyzed its performance in connection with the chemical nature of the compounds employed in the model.