Supporting data set for: On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis

DOI10.5281/zenodo.7684918Zenodo7684918MaRDI QIDQ6697322FDOQ6697322

Dataset published at Zenodo repository.

Björn Kirchhoff, Elvar Örn Jónsson, Hannes Jónsson, Timo Jacob

Publication date: 3 March 2023

Copyright license: Creative Commons Attribution 4.0 International

Description

The data set generated for the article: On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis. Consists of subfolders for various sets of calculations. The data analysis procedure is shown in detail on this website. If you want to peform the data analysis yourself, follow the instructions on the setup page of the website to download the repository, insert this data set into it, and run the Jupyter book.

This page was built for dataset: Supporting data set for: On the challenge of obtaining an accurate solvation energy estimate in simulations of electrocatalysis