Raw output data for "Covalency in actinide(IV) hexachlorides in relation to the chlorine K-edge X-ray absorption structure", DOI: 10.1039/D1SC06454A

DOI10.5281/zenodo.6091617Zenodo6091617MaRDI QIDQ6723561FDOQ6723561

Dataset published at Zenodo repository.

Dumitru-Claudiu Sergentu, Jochen Autschbach

Publication date: 15 February 2022

Copyright license: Creative Commons Attribution 4.0 International

Description

This repository contains raw output files related to the following article: Authors: Dumitru-Claudiu Sergentu and Jochen Autschbach Title: Covalency in Actinide(IV) Hexachlorides in Relation to Chlorine K-Edge X-ray Absorption Structure DOI: https://doi.org/10.1039/D1SC06454A Each archive: 1) ThCl6.rar 2) UCl6.rar 3) NpCl6.rar and 4) PuCl6.rar contains output data produced by ADF (raw DFT outputs associated with the article, the ADF program can be found at: https://www.scm.com/product/adf/) and OpenMolcas (raw RASSCF and RASSI outputs associated with the article, the OpenMolcas program can be found at: https://gitlab.com/Molcas/OpenMolcas). Each folder in the archives contains 00README.txt files describing its content(s).

This page was built for dataset: Raw output data for "Covalency in actinide(IV) hexachlorides in relation to the chlorine K-edge X-ray absorption structure", DOI: 10.1039/D1SC06454A