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

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).