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                <text>Glutathione (GSH) is formed in the enzymatic reaction of oxidized glutathione (GSSG) by glutathione reductase (GR). The knowledge of the structures of GSSG and GSH is the first step in planning a design of a drug which reacts with the enzyme. GSH is a polypeptide, the crystallographic structure of which is known, but this is not the case for GSSG and other drugs. Considering this situation, our goal was to validate a force-field method that permits the rapid determination of a structure similar to the actual one. We used the MM2 molecular-mechanics method including some absent parameters determined m this work from MNDO semiempirical calculations (all the bending and torsional constants for reproducing the R-CO-NH-R' structures ). We then added these parameters to the force-field program and obtained an optimized structure for GSH which is compared with the crystallographic data. The root-mean-square (r.m.s.) difference between the crystallographic planar angles and the optimized ones is 0.8&amp;deg;, while for dihedral angles it is 4.5 &amp;deg;. The force field generated is suitable for reproducing the crystallographic structure with high precision in terms of the bond angles. The opposite is true with respect to torsional angle</text>
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&lt;p&gt;&lt;strong&gt; La legislaci&amp;oacute;n uruguaya protege el derecho&lt;/strong&gt; de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt; ADVERTENCIA -&lt;/strong&gt; La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes cond&lt;/p&gt;</text>
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                <text>A series of Tc(V) cationic complexes was synthesized by electrochemical reduction of TcO4. The electrolysis was performed in aqueous media containing amines as ligands: en |b dien |b trien and 1,2-dap. The combination of different techniques alloes to propose the general formula [TcO2/amine/2]+ for these compounds. Electrodeposition of TcO2 was a competitive reaction. The UV spectra were compared with those for other Tc(V) amine complexes. The presence of two peaks |b one in the range 303-312nm and the other in 230-240nm |b could be verified. The latter was markedly sensitive to pH changes. Preliminary studies showed that kinetic stability decreases in the sequence en |b 1,3-dap |b trien |b dien. The decomposition rate increased when the pH was lowered.</text>
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                <text>&lt;p&gt;&lt;strong&gt;Informaci&amp;oacute;n sobre Derechos de Autor&lt;/strong&gt;&lt;/p&gt;&#13;
&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;La legislaci&amp;oacute;n uruguaya protege el derecho&lt;/strong&gt; de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;ADVERTENCIA -&lt;/strong&gt; La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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&lt;p&gt;(Acetonitrile-1&amp;kappa;N)[&amp;mu;-1H-benzimidazole-2(3H)-thione-1:2&amp;kappa;2 S:S][1H-benzimidazole-2(3H)-thione-2&amp;kappa;S]bis(&amp;mu;-1,1-dioxo-1&amp;lambda;6,2-benzothiazole-3-thiolato-1:2&amp;kappa;2S3:N;1:2&amp;kappa;2 S3:S3)-dicopper(I)(Cu-Cu), [Cu2(C7H4NO2S2)2(C7H6N2S)2(CH3CN)] or [Cu2(tsac)2(Sbim)2(CH3CN)] [tsac is thiosaccharinate and Sbim is 1H-benzimidazole-2(3H)-thione], (1), is a new copper(I) compd. that consists of a triply bridged dinuclear Cu-Cu unit. In the complex mol., two tsac anions and one neutral Sbim ligand bind the metals. One anion bridges via the endocyclic N and exocyclic S atoms (&amp;mu;-S:N). The other anion and one of the mercaptobenzimidazole mols. bridge the metals through their exocyclic S atoms (&amp;mu;-S:S). The 2nd Sbim ligand coordinates in a monodentate fashion (&amp;kappa;S) to one Cu atom, while an acetonitrile mol. coordinates to the other Cu atom. The CuI-CuI distance [2.6286(6) &amp;Aring;] can be considered a strong cuprophilic interaction. In the case of [&amp;mu;-1H-benzimidazole-2(3H)-thione-1:2&amp;kappa;2 S:S]bis[1H-benzimidazole-2(3H)-thione]-1&amp;kappa;S;2&amp;kappa;S-bis(&amp;mu;-1,1-dioxo-1&amp;lambda;6,2-benzothiazole-3-thiolato)-1:2&amp;kappa;2 S3:N;1:2&amp;kappa;2S3:S3-dicopper(I) (Cu-Cu), [Cu2(C7H4NO2S2)2(C7H6N2S)3] or [Cu2(tsac)2(Sbim)3] (2), the acetonitrile mol. is substituted by an addnl. Sbim ligand, which binds one Cu atom via the exocylic S atom. In this case, the CuI-CuI distance is 2.606&lt;/p&gt;</text>
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&lt;p&gt;&lt;strong&gt;La legislaci&amp;oacute;n uruguaya&lt;/strong&gt; protege el derecho de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes&lt;/p&gt;&#13;
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&lt;p style="margin-bottom: 0cm;"&gt;&lt;strong&gt;ADVERTENCIA&lt;/strong&gt; - La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;&#13;
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                <text>In this report, we studied the structural, microstructural and compositional trends in a manganite-polymethylmethacrilate (LSMO-PMMA) nanocomposite prepared by a sonochemical method focusing in the study of its interphase and its correlation with magnetotransport. Differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), Raman scattering and X-ray powder diffraction (XRPD) studies showed evidence of PMMA reactivity with partial decomposition at the LSMO nanoparticles interface. Additionally, grazing incidence small angle X-ray scattering (GISAXS) and high resolution transmission electron microscopy (HRTEM) showed information about the microstructure and the separation between nanoparticles in these nanocomposite materials. An enhancement in the low field magnetoresistance (LFMR) respect to pure LSMO was observed for a 20% weight fraction addition of PMMA in the high temperature regime (205&amp;ndash;305 K) probably due to the increase in the magnetic disorder at the grain boundaries caused by the ultrasonic treatment. Nevertheless, lower PMMA weight fraction addition showed no enhancement in LFMR respect to pure LSMO, probably in agreement with the higher decomposition rate observed at the interphase.</text>
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                <text>The polymer precursor formation and the growth mechanism of (La0.5Ba0.5)(Mn0.5Fe0.5)O3 ceramic nanoparticles have been studied. First, we focused on the influence of isolated metals (La, Ba, Mn, Fe) on the polymer precursor formation by means of Raman, FT-IR, scanning electron microscopy and differential scanning calorimetry, showing that the presence of metal ions, especially iron, increases the oxidation rate of the polymer precursor, while the presence of barium leads to a higher degree of polymerization, preventing partial oxidation of the polymer at low temperatures and allowing the presence of nitrates at the combustion stage. Nevertheless, when all metals are present, the polymer precursor showed a largely homogeneous microstructure with a global average influence from all cations. Finally,we studied the microstructure evolution of nanoparticles obtained after calcination above 700 &amp;deg;C. SAXS and TEM analysis suggests that the formation of square-shaped nanoparticles below 900 &amp;deg;C and coalescence leads to the formation of larger-sized and round-shaped nanoparticles at 900 &amp;deg;C.</text>
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&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt; La legislaci&amp;oacute;n uruguaya protege el derecho&lt;/strong&gt; de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt; ADVERTENCIA -&lt;/strong&gt; La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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                <text>In this report, we used ab initio calculations in order to study the effect of Pt doping in monolayer MoS2. The Pt doping introduces important distortions at the geometrical levels, that induces the appearance of impurity levels, expressed as flat bands, in the proximity of the Fermi level, thus reducing the band gap. The vibrational analysis confirms the reduction of symmetry, and the simulated off-resonance Raman spectra presents important differences when comparted with pristine MoS2 monolayer, with relevant bands located at &amp;sim;50, 150, 220, 300 and 330 cm&amp;minus;1. All this confirm that Pt doping could be possible, allowing electronic and vibrational tuning of their properties and this work provides the tool for a potential identification of these modifications at the experimental level.</text>
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&lt;p&gt;&lt;strong&gt; ADVERTENCIA -&lt;/strong&gt; La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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                <text>The structure of the adduct of eucarvone with nitrosobenzene, C16H19NO2, is reported. The [3.2.2] bicyclic system corresponds to two seven-membered rings in boat and distorted chair conformations and a six-membered ring that adopts a distorted boat conformation. No conjugation is observed between the phenyl group and the N&amp;ETH;O system. The packing is directed mainly by a C� � �O hydrogen bond, C&amp;ETH;H� � �O- (1 &amp;yuml; x, &amp;yuml;y, z) and by intermolecular C&amp;ETH;H� � �� interactions.</text>
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                <text>&lt;p&gt;&lt;strong&gt;Informaci&amp;oacute;n sobre Derechos de Autor&lt;/strong&gt;&lt;/p&gt;&#13;
&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt; La legislaci&amp;oacute;n uruguaya protege el derecho&lt;/strong&gt; de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt; ADVERTENCIA -&lt;/strong&gt; La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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                <text>The title macrocycle, C31H30O5, is comprised of two bi&amp;shy;benzyl ether moieties linked cyclically by spacers which each consist of two-carbon alkyl chains. The observed conformation of the macrocycle may be partly stabilized by intramolecular C-H...O close contacts. The packing appears to be directed by van der Waals forces. This work explains the occurrence of a signal found in the 1H NMR spectra of both marchantin&amp;shy;quinone and marchantin M tri&amp;shy;methyl ether at [delta] = 5.49 and 5.56 p.p.m., respectively. The shift in the position of the expected peak can be explained by the proximity of an H atom belonging to one of the aromatic rings to another ring in the same mol&amp;shy;ecule</text>
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&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;strong&gt; &lt;/strong&gt;&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;La legislaci&amp;oacute;n uruguaya protege el derecho&lt;/strong&gt; de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;ADVERTENCIA -&lt;/strong&gt; La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
&lt;p&gt;&lt;strong&gt;La legislaci&amp;oacute;n uruguaya&lt;/strong&gt; protege el derecho de autor sobre toda creaci&amp;oacute;n literaria, cient&amp;iacute;fica o art&amp;iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&amp;oacute;n a lo establecido por el derecho com&amp;uacute;n y las siguientes leyes&lt;/p&gt;&#13;
&lt;p&gt;(LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006)&lt;/p&gt;&#13;
&lt;p style="margin-bottom: 0cm;"&gt;&lt;strong&gt;ADVERTENCIA&lt;/strong&gt; - La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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                <text>Journal of Physical Chemistry A&amp;nbsp; v. 116, no. 32, 2012. -- p. 8345-8351</text>
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&lt;p&gt;&lt;strong&gt;ADVERTENCIA&lt;/strong&gt; - La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;</text>
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                <text>Herein, we study [2 + 2] cycloadditions reactions onto graphene. We have found that owing to stacking, CH&amp;ndash;p interactions and steric hindrance existing between the aromatic rings, the addition of benzyne molecules follows a characteristic pattern. For a 4 � 4 graphene unit cell, the optimum level of functionalization is achieved when one benzyne group per 4.0 carbon atoms is attached. Although the addition of benzyne molecules does not result in unpaired electrons (as observed for free radicals), the attachment of benzyne molecules in pairs on opposite sides of the sheet and on neighboring carbon atoms dramatically increases binding energies. We observed that reaction energies were increased by more than three times, as compared with the addition of an isolated benzyne molecule. The preferred structure has a band gap close to 1.5 eV. The uniformity of the properties found for aryne modified graphene, the ease whereby this is achieved (due to non bonded interactions, cooperative effects and steric hindrance between the benzyne molecules) and the fact that the reaction occurs in solution, turns the nanomaterial into a very attractive species for electronics. Lastly, we have shown that the addition of larger benzyne molecules as well as the addition of biscyclopropyl alkenes is favored from a thermodynamical stand point.</text>
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                <text>Journal of Materials Chemistry&amp;nbsp; v. 22, 2012. -- p. 5470-5477</text>
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&lt;p&gt;&lt;strong&gt;ADVERTENCIA&lt;/strong&gt; - La consulta de este documento queda condicionada a la aceptaci&amp;oacute;n de las siguientes condiciones de uso: Este documento es &amp;uacute;nicamente para usos privados enmarcados en actividades de investigaci&amp;oacute;n y docencia. No se autoriza su reproducci&amp;oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&amp;oacute;n o cita de partes debe indicarse el nombre de la persona autora.&lt;/p&gt;&#13;
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                <text>By means of coupled cluster, G4 and B3LYP calculations, we characterised polyoxides H2O6 and H2O7. These two molecules behave very differently from lower polyoxides, given that some isomers present unusual bonding. In the case of H2O6, the central OO bond is predicted, to be 1.909A&amp;deg; , at the CCSD(T)/cc-pVTZ level. Two conformational isomers of H2O6 display nearly the same enthalpy of formation, but only one of them has extremely long OO bonds. For H2O7, the most stable isomer also has two unusually long OO bonds. At the CCSD(T) level, and after extrapolation to the complete basis set limit, this isomer is predicted to be 5.37 kcal mol&amp;ndash;1 more stable than the one with short OO bonds, and the longest OO bond distance is expected to be close to 1.96A&amp;deg; . Analysis of correlation energies indicated that the new isomers found for H2O6 and H2O7 are among the most strongly correlated molecules that can be formed with first-row atoms.</text>
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                <text>We have employed density functional theory to study new subphthalocyanine based receptors which feature the 1,4-dithiino and norbornadiene linkages. The latter linkage significantly improves the host binding capabilities with respect to subphthalocyanine based receptors. Moreover, the interaction energy of the new subphthalocyanine&amp;ndash;norbornadiene receptor is larger than that computed for the C60H28 buckycatcher. The dimerization of the new receptor forms a hydrogen-bonded capsule. Through a combination of non-bonded interactions, this capsule can bind C60 with an unprecedented affinity. Due to the exceptional stability of this capsule, it is our hope that it can be used for other guests besides fullerenes.</text>
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                <text>Chemical Physics Letters v. 640, 2015. -- p. 140-146</text>
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&lt;p&gt;(Por favor lea este aviso antes de abrir los documentos u objetos)&lt;/p&gt;&#13;
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                <text>The affinity of bambus[6]uril (BU[6]) towards halides (X&amp;minus; = F&amp;minus;, Cl&amp;minus;, Br&amp;minus;, I&amp;minus;) is investigated employing the DFT/GIAO approach with B3LYP and M06-2X, and double- (LANL2DZ, MIDI!) and triple-&amp;xi; (6-311++G(d,p)) basis sets. Calculations with B3LYP/LANL2DZ are conducted in the gas phase and in the presence of methanol as solvent employing discrete (two and six molecules) and continuum-discrete models. B3LYP has proven to outperform the behavior of M06-2X. The observed affinity in going from chloride to iodide is correctly described with B3LYP/LANL2DZ in the gas phase: these anions are hosted preferentially in the order I&amp;minus; &amp;gt; Br&amp;minus; &amp;gt; Cl&amp;minus;. However, fluoride emerged as the preferred guest in contraposition to the experimental findings. The inclusion of the solvent or the use of large basis, rather to improve the result of affinity in the gas phase, worsens it. Finally, B3LYP/LANL2DZ/GIAO in the gas phase is recommended as a tool to assist experimentalists in studying relative affinities in encapsulation processes of similar guests keeping the computational cost very low.</text>
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                <text>Computational and Theoretical Chemistry v. 1064, 2015. -- p. 35-44</text>
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