Cartesian Coordinates and Energies for DFT and CASSCF studies and source data for "Praseodymium in the Formal +5 Oxidation State"

Henry La Pierre; Andrew Boggiano; Chad Studvick; Sabyasachi Roy Chowdhury; Julie Niklas; Haruko Tateyama; Hongwei Wu; Johannes Leisen; Florian Kleemiss; Bess Vlaisavljevich; Ivan Popov

doi:10.6084/m9.figshare.26894113

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Cartesian Coordinates and Energies for DFT and CASSCF studies and source data for "Praseodymium in the Formal +5 Oxidation State"

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Cartesian Coordinates and Energies for DFT and CASSCF studies and source data for "Praseodymium in the Formal +5 Oxidation State"

Henry La Pierre, Andrew Boggiano, Chad Studvick, Sabyasachi Roy Chowdhury, Julie Niklas, Haruko Tateyama, Hongwei Wu, Johannes Leisen, Florian Kleemiss, Bess Vlaisavljevich, …

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03/04/2025

DOI: 10.6084/m9.figshare.26894113

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Abstract

Characterization of a pentavalent praseodymium complex

Inorganic chemistry not elsewhere classified

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Title: Subtitle: Cartesian Coordinates and Energies for DFT and CASSCF studies and source data for "Praseodymium in the Formal +5 Oxidation State"
Creators: Henry La Pierre
Andrew Boggiano
Chad Studvick
Sabyasachi Roy Chowdhury
Julie Niklas
Haruko Tateyama
Hongwei Wu
Johannes Leisen
Florian Kleemiss
Bess Vlaisavljevich
Ivan Popov
Resource Type: Dataset
DOI: 10.6084/m9.figshare.26894113
Publisher: figshare
Grant note: CAREER: Valence Orbital Control in f-Block Complexes - 1943452 / Directorate for Mathematical & Physical Sciences (https://ror.org/029b7h395)
Language: English
Date published: 03/04/2025
Academic Unit: Chemistry
Record Identifier: 9984799683402771

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Cartesian Coordinates and Energies for DFT and CASSCF studies and source data for "Praseodymium in the Formal +5 Oxidation State"

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