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

Supplementary information for "Insights from quantum chemical calculations into inner and outer-sphere complexation of plutonium(IV) by monoamide and carbamide extractants"<br> The attached 'Pu-inner-outer.zip' 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>