Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules

@article{citeulike:2943709, abstract = {Abstract: The conductor-like polarizable continuum model (CPCM) using several cavity models is applied to compute aqueous solvation free energies for a number of organic molecules (30 neutral molecules, 21 anions, and 19 cations). The calculated solvation free energies are compared to the available experimental data from the viewpoint of cavity models, computational methods, calculation time, and aqueous pKa values. The HF/6-31+G(d)//HF/6-31+G(d) and the HF/6-31+G(d)//B3LYP/6-31+G(d) with the UAKS cavities, in which radii are optimized with PBE0/6-31G(d), provide aqueous solvation effects in best agreement with available experimental data. The mean absolute deviations from experiment are 2.6 kcal/mol. The MP2/6-31++G(d,p)//HF/6-31+G(d) with the CPCM-UAKS(HF/6-31+G(d)) calculation is also performed for the base-catalyzed hydrolysis of methyl acetate in water.}, address = {Department of Chemistry and Biochemistry, University of California, Los Angeles, 607 Charles E. Young Drive East, Los Angeles, California 90095-1569}, author = {Takano, Y. and Houk, K. N. }, citeulike-article-id = {2943709}, doi = {10.1021/ct049977a}, journal = {J. Chem. Theory Comput.}, keywords = {quantum\_mechanics, solvation}, month = {January}, number = {1}, pages = {70--77}, posted-at = {2008-06-30 12:23:59}, priority = {0}, title = {Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules}, url = {http://dx.doi.org/10.1021/ct049977a}, volume = {1}, year = {2005} }

TY - JOUR ID - citeulike:2943709 L3 - citeulike-article-id:2943709 TI - Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules JF - J. Chem. Theory Comput. VL - 1 IS - 1 SP - 70 EP - 77 AD - Department of Chemistry and Biochemistry, University of California, Los Angeles, 607 Charles E. Young Drive East, Los Angeles, California 90095-1569 N2 - Abstract: The conductor-like polarizable continuum model (CPCM) using several cavity models is applied to compute aqueous solvation free energies for a number of organic molecules (30 neutral molecules, 21 anions, and 19 cations). The calculated solvation free energies are compared to the available experimental data from the viewpoint of cavity models, computational methods, calculation time, and aqueous pKa values. The HF/6-31+G(d)//HF/6-31+G(d) and the HF/6-31+G(d)//B3LYP/6-31+G(d) with the UAKS cavities, in which radii are optimized with PBE0/6-31G(d), provide aqueous solvation effects in best agreement with available experimental data. The mean absolute deviations from experiment are 2.6 kcal/mol. The MP2/6-31++G(d,p)//HF/6-31+G(d) with the CPCM-UAKS(HF/6-31+G(d)) calculation is also performed for the base-catalyzed hydrolysis of methyl acetate in water. KW - quantum_mechanics KW - solvation AU - Takano, Y AU - Houk, KN PY - 2005/01/11/ UR - http://dx.doi.org/10.1021/ct049977a ER -