Computational Study of Substitutions of Early Actinides and Ce into Zirconolite

Published: 20-05-2020| Version 1 | DOI: 10.17632/kdn28v6rn8.1
Jonathan Tanti,
Nikolas Kaltsoyannis


Within this dataset, the coordinate data of the calculations performed in this study will be included. All calculations were performed using TURBOMOLE 7.2, 7.2.1 or 7.3. Calculations are separated by type - PEECM or molecular - with PEECM further separated by actinide substitution site and charge balancing ion.