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Anales de la Asociación Química Argentina

Print version ISSN 0365-0375

Abstract

CASTRO, E. A.; TOROPOVA, A. P.; TOROPOV, A. A.  and  D. MUKHAMEDJANOVA, V.. QSPR modeling of metal halides lattice enthalpies. An. Asoc. Quím. Argent. [online]. 2006, vol.94, n.1-3, pp. 105-112. ISSN 0365-0375.

By means of optimisation correlation of local invariant weights in graph of atomic orbitals, one-variable quantitative structure-property relationships have been obtained. Statistical characteristics of the best of such a model are the following: n = 13, r = 0.9999, s = 1.21 kJ/mol, F = 55060 (training set); n = 7, r = 0.9990, s = 7.68 kJ/mol, F = 2485 (test set).

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