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 Greaves

Description

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.

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Institutions

The University of Manchester

Categories

Inorganic Chemistry, Actinide, Computational Chemistry

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