A. E. Reed, R. B. Weinstock, and F. Weinhold, Natural population analysis, The Journal of Chemical Physics, vol.83, issue.2, p.735, 1985.
DOI : 10.1063/1.1674408

E. Siurdyban, T. Brotin, D. Talaga, K. Heuzé, L. Vellutini et al., 6583. used in the framework of the zeroth-order regular approximation (ZORA) and all-electron basis sets, J. Phys. Chem. C, vol.1205, 2016.

T. Buffeteau, F. Lagugné-labarthet, and C. Sourrisseau, Vibrational Circular Dichroism in General Anisotropic Thin Solid Films: Measurement and Theoretical Approach, Applied Spectroscopy, vol.42, issue.6, pp.732-745, 2005.
DOI : 10.1366/0003702884430380
URL : https://hal.archives-ouvertes.fr/hal-00108388

T. Brotin, D. Cavagnat, P. Berthault, R. Montserret, and T. Buffeteau, Water-Soluble Molecular Capsule for the Complexation of Cesium and Thallium Cations, The Journal of Physical Chemistry B, vol.116, issue.35, p.10905, 2012.
DOI : 10.1021/jp305110k

F. Neese, The ORCA program system, Wiley Interdisciplinary Reviews: Computational Molecular Science, vol.132, issue.1, p.73, 2012.
DOI : 10.1021/ja101281e

W. Humphrey, A. Dalke, and K. Schulten, VMD: Visual molecular dynamics, Journal of Molecular Graphics, vol.14, issue.1, p.33, 1996.
DOI : 10.1016/0263-7855(96)00018-5

F. Neese, The ORCA program system, Wiley Interdisciplinary Reviews: Computational Molecular Science, vol.132, issue.1, p.73, 2012.
DOI : 10.1021/ja101281e

F. Weigend and R. Ahlrichs, [13] a) Pantazis D. A. and Neese F, Phys. Chem. Chem. Phys. J. Chem. Theory Comput. Theor. Chem. Acc. J. Chem. Phys, vol.131, issue.109, pp.1292-392, 1998.

W. Humphrey, A. Dalke, K. G. Schulten, T. Ziegler, G. Schreckenbach et al., VMD: Visual molecular dynamics, Journal of Molecular Graphics, vol.14, issue.1, pp.606-611, 1995.
DOI : 10.1016/0263-7855(96)00018-5

T. Brotin, S. Goncalves, P. Berthault, D. Cavagnat, and T. Buffeteau, Influence of the Cavity Size of Water-Soluble Cryptophanes on Their Binding Properties for Cesium and Thallium Cations, The Journal of Physical Chemistry B, vol.117, issue.41, p.12593, 2013.
DOI : 10.1021/jp4074009