Supporting Computational Data for Actinide Arene-Metalates: Ion Pairing Effects on the Electronic Structure of Unsupported Uranium–Arenide Sandwich Complexes

Creators

Rina Bhowmick, University of South Dakota
Pere Miro, University of South Dakota
Bess Vlaisavljevich, University of South DakotaFollow

Files

Document Type

Data

Publication Date

9-9-2021

Description

This data is the raw data presented in the published work with DOI 10.1039/D1SC03275E. The compressed folder contains computational data from the DFT, CASSCF, CASPT2, RASSCF, AND RASPT2 calculations. This folder contains six sub folders name DFT-TURBOMOLE, DFT-ADF, CASSCF, CASPT2, RASSCF, and RASPT2.

Publisher

Royal Chemical Society

Recommended Citation

J. Murillo, R. Bhowmick, K. L. M. Harriman, A. Gomez-Torres, J. Wright, R. Meulenberg, P. Miró, A. Metta-Magaña, M. Murugesu, B. Vlaisavljevich, and S. Fortier “Actinide Arene-Metalates: Ion Pairing Effects on the Electronic Structure of Unsupported Uranium-Arenide Sandwich Complexes” Chem. Sci. 2021, 12, 13360-13372.