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)

Name: 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)
Creator: Victoria Berryman
Published: 2020-05-20T15:03:39.124Z
Keywords: Computational Chemistry

Berryman, Victoria; Kaltsoyannis, Nikolas

doi:10.17632/hhjb594rhj.1

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: 20-05-2020| Version 1 | DOI: 10.17632/hhjb594rhj.1

Contributors:

Victoria Berryman,

Nikolas Kaltsoyannis

Description

Optimized geometries for Pa and Np systems and IQA data for all systems studied.

Data

Steps to reproduce

Refer to paper.