Raw output data for "Berkelium-Carbon Bonding in a Tetravalent Berkelocene", DOI: 10.26434/chemrxiv-2024-h7njh

This repository contains raw output files related to the following article: Authors: Dominic Russo, Alyssa Gaiser, Amy Price, Dumitru-Claudiu Sergentu, Jennifer Wacker, Nicholas Katzer, Appie Peterson, Jacob Branson, Xiaojuan Yu, Sheridon Kelly, Erik Ouellette, John Arnold, Jeffrey Long, Wayne Lukens, Simon Teat, Rebecca Abergel, Polly Arnold, Jochen Autschbach, Stefan Minasian Title: Berkelium-Carbon Bonding in a Tetravalent Berkelocene Available on ChemRxiv, DOI: 10.26434/chemrxiv-2024-h7njh The archive: calculations-adr3346.zip 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 ORCA (raw CASSCF, CASSCF+SOC, NEVPT2, NEVPT2+SOC outputs associated with the article, the ORCA package can be found at: https://orcaforum.kofo.mpg.de). Each folder in the archive contains a 00README.txt file describing its content.