A comprehensive guide for accurate conformational energies of microsolvated Li clusters with organic carbonates.

Organic carbonates and their mixtures are frequently used in electrolyte solutions in lithium-ion batteries. Rationalization and tuning of the related Li solvation processes are rooted in the proper identification of the representative low-energy spatial structures of the microsolvated Li(S) clusters. In this study, we introduce an automatically generated database of conformational energies (CEs), LICARBCONF806, comprising 806 diverse conformers of Li clusters with 7 common organic carbonates.

Ni, Cu, Zn, Pd, Ag and Cd Tetraphenylporphyrin Ab Initio Thermochemistry: Enthalpy of Formation of ZnTPP Revisited.

Groups 10-12 metalloporphyrins have been recognized for their numerous properties essential for the development of new sensing materials. In this work, accurate gas-phase enthalpies of formation, Δ(g,298.15), are predicted for the series of Ni, Cu, Zn, Pd, Ag, and Cd tetraphenylporphyrins (MTPPs) on the basis of the reaction-based Feller-Peterson-Dixon approach and high-level ab initio DLPNO-CCSD(T) calculations.

16OSTM10: a new open-shell transition metal conformational energy database to challenge contemporary semiempirical and force field methods.

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-xTB/FF family methods were examined against conventional DFT (PBE-D3(BJ), PBE0-D3(BJ), M06 and ωB97X-V) to reproduce the conformational energies. While good performance is observed for the conventional (the average Pearson correlation coefficient is = 0.