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A new database, 16OSTM10, containing 10 conformations for each of 16 non-multireference realistic-size open-shell transition metal (OSTM) complexes has been developed. Contemporary composite density functional theory (DFT) (PBEh-3c and B97-3c), semiempirical (PM6 and PM7) and the GFN

Na+ solvation free energies are obtained in 8 solvents through the cluster-continuum approach. The Pearson correlation coefficient between the predicted and experimental data is 0.82, and the mean signed/unsigned errors are 0.3/1.4 kcal mol−1.

We introduce a protocol aimed at predicting the accurate gas-phase enthalpies of formation of polycyclic aromatic hydrocarbons (PAHs). Automatic generation of a dataset of equilibrated chemical reactions preserving the number of carbon atoms in each hybridization state on each side of equations is at the core of our scheme. The performed tests suggest the recommended enthalpy of formation to be derived