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X′ are the van der Waals radii 10b of halogens X and X′, enables comparison of halogen bond distances for different halogens to be considered on a common scale (following the definition of Lommerse et al.10c)
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It should be acknowledged that this commonly used assumption, 12b although reasonable, is of limited applicability, 12c but is the only tool to treat extended systems as the case of the present study
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VCH Publishers, New York, The calculations are limited up to closed-chains of 12 centres. The convergence of the data when N increases is very quick, and in order to make automatic fits with a good time consumption we have use N = 10 centres. For temperatures over the maximum on χT, the error made by this approximation is negligible. The evaluation of the susceptibility curves is performed by exact diagonalization of the full Hamiltonian using the MAGPACK package 13b,c
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