Data for Quantum Chemical Topology and Natural Bond Orbital Analysis of M-O Covalency in M(OC6H5)4 (M = Ti, Zr, Hf, Ce, Th, Pa, U, Np)
Published: 20 May 2020| Version 1 | DOI: 10.17632/hhjb594rhj.1
Contributors:
Victoria Berryman,
Description
Optimized geometries for Pa and Np systems and IQA data for all systems studied.
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Steps to reproduce
Refer to paper.
Institutions
The University of Manchester
Categories
Computational Chemistry