Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium(IV) by monoamide and carbamide extractants - Dataset

<p>Supplementary information for &quot;Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium(IV) by monoamide and carbamide extractants&quot;<br> The attached &#39;Pu-inner-outer.zip&#39; unpacks two directories that contains the optimized molecular structures in xyz format.<br> - Inner-sphere/ for the inner-sphere complexes<br> - Outer-sphere/ for the outer-sphere complexes in their geometries I and II<br> &nbsp;</p>