Computational Study of Very High Spin Actinyl Peroxide Matryoshka Nanoclusters Data Sheet
Published: 16 August 2022| Version 1 | DOI: 10.17632/xkwvwcshdg.1
Contributor:
Nicholas GreavesDescription
The Data Accompanying the Computational Study of Very High Spin Actinyl Peroxide Matryoshka Nanoclusters paper. Please find within the vibrational frequencies, control, coordinate, gradient files, and starting geometries for the suite of PBE calculations performed, as well as the coordinate, control, and DSCF output files for the PBE0 calculations performed at each spin state.
Files
Institutions
The University of Manchester
Categories
Inorganic Chemistry, Actinide, Computational Chemistry