Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory: Dataset
| Main Authors: | Yassine, Avijit Shee, Florent Real, Valerie Vallet, Andre Severo Pereira Gomes |
|---|---|
| Other Authors: | Yassine Bouchafra |
| Format: | info dataset Journal |
| Bahasa: | eng |
| Terbitan: |
, 2018
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/1477004 |
Daftar Isi:
- This dataset collects the unprocessed (= outputs from calculations) and processed (= plots, average values for ionization energies) results discussed in the paper titled "Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory", by Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet and André Severo Pereira Gomes. In each archive file there is a README explaining how to use the bundled scripts to process the data.
- We acknowledge support from the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d'Investissement d'Avenir) under contract "ANR-11-LABX-0005-01" as well as by the Ministry of Higher Education and Research, Hauts de France council and European Regional Development Fund (ERDF) through the Contrat de Projets Etat-Region (CPER) CLIMIBIO (Changement climatique, dynamique de l'atmosphère, impacts sur la biodiversité et la santé humaine), from the CNRS Institute of Physics (INP) via the PICS program (grant 6386), and computational time provided by the French national supercomputing facilities (grants DARI t2015081859, x2016081859, A0010801859, A0030801859).