Published February 11, 2023
| Version v1
Dataset
Open
Dataset: Core excitations and ionizations of uranyl in Cs2UO2Cl4 from relativistic embedded damped response time-dependent density functional theory and equation of motion coupled cluster calculations
Authors/Creators
- 1. CNRS UMR8523, CNRS / Universite de Lille
Description
This dataset collects the unprocessed (= outputs from calculations) results discussed in the paper titled "Core excitations and ionizations of uranyl in Cs2UO2Cl4 from relativistic embedded damped response time-dependent density functional theory and equation of motion coupled cluster calculations", by Wilken Aldair Misael and Andre Severo Pereira Gomes. It also contains the figures used in the manuscript.
Files
Files
(4.3 GB)
| Name | Size | |
|---|---|---|
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md5:3bbcbcd5c3d0f96cc7808a7d0b5a433b
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4.3 GB | Download |
Additional details
Funding
- Agence Nationale de la Recherche
- CompRIXS - Computation of Resonant Inelastic X-ray Scattering in the condensed phase across the whole periodic table ANR-19-CE29-0019
- Agence Nationale de la Recherche
- Cappa - Physiques et Chimie de l'Environnement Atmosphérique ANR-11-LABX-0005
- Agence Nationale de la Recherche
- ULNE - ULNE ANR-16-IDEX-0004