Calculation of the solvation state of organolithium compounds: Effects of basis sets and electron correlation methods.
Lawrence M. Pratt, Darrel Jones, Andrea Sease, Donta Busch, Emmanuel Faluade, Son C. Nguyen, Bui T. Thanh
Accepted in International Journal of Quantum Chemistry, 2008
Abstract: The free energies of successive solvation of organolithium species by THF ligands was examined by DFT and ab initio methods. The popular B3LYP method using three different basis sets, and the MPW1PW91/6-31+G(d) DFT method, were compared to MP2 calculations, and when possible, to the G3MP2 method. The DFT methods generally underestimated the exergonic free energies of solvation compared to MP2 and G3MP2.