Hydration properties of Cm(III) and Th(IV) combining coordination free energy profiles with electronic structure analysis. Riccardo Spezia a)* , Yannick Jeanvoine a) , Cesar Beauchat b) , Laura Gagliardi c) and Rodolphe Vuilleumier d) a) CNRS, Laboratoire Analyse et Modélisation pour la Biologie et l’Environnement, UMR 8587 Université d’Evry Val d’Essonne, 91025 Evry Cedex, France. b) Department of Physical Chemistry, University of Geneva, 30 Quai Ernest Ansermet, CH- 1211 Geneva, Switzerland. c) Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasent Street SE, Minneapolis, Minnesota 55455-0431, United States. d) Ecole Normale Supérieure, Départment de Chimie, 24, rue Lhomond, 75005 Paris, France and UPMC Univ Paris 06, 4, Place Jussieu, 75005 Paris, UMR 8640 CNRS-ENS-UPMC, France. Supporting information Table S1. Relative energies for different Cm(III)-water clusters. All values are in kcal/mol. BLYP B3LYP M05-2X CASSCF CAS-PT2 PCM-B3LYP* NW=8 Cm-8-A 0. 0. 0. 0. 0. 0. Cm-8-B 21.9 25.5 28.4 33.9 26.7 15.8 NW=10 Cm-10-D 33.1 46.3 50.75 87.7 49.4 6.6 Cm-10-E 0. 0. 0. 0. 0. 0. Table S2. Relative energies for different Th(IV)-water clusters. All values are in kcal/mol. Th BLYP B3LYP M05-2X HF MP2 PCM-B3LYP* NW=9 Th-9-B 19.4 22.3 29.7 17.6 34.8 34.1 Th-9-C 0 0 0 0 0 0. NW=10 Th-10-D 24.8 26.8 29.7 29.8 29.7 22.0 Th-10-E 0 0 0 0. 0 0. Th-10-F 2.75 3.2 3.25 4.2 2.7 6.0 PCM is the polarizable continuum solvation method 1 where we used water as solvent. Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is © The Royal Society of Chemistry 2014