Published October 6, 2020 | Version v1
Dataset Open

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

Authors/Creators

  • 1. CEA, DES, ISEC, DMRC, Univ Montpellier
  • 2. CNRS
  • 3. University of Lille

Description

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

Files

Pu-inner-outer.zip

Files (44.7 kB)

Name Size Download all
md5:5644af9640a250c8705b9802b3146370
44.7 kB Preview Download