Generating reliable and reproducible data for reusable quantum chemical reaction free-energy profiles

Abstract

Computational exploration of reaction mechanisms to support and guide experimental efforts has become a key tool in organic and inorganic chemistry. Here, key challenges and best practices for generating reliable, reproducible and reusable data for quantum chemical calculations of reaction free-energy profiles are addressed. By examining critical factors, such as the choice of computational and chemical model, and addressing common sources of errors due to shortcomings of the employed (standard) methodology, the author provides guidance for increasing the reliability of reported computational results. Best practices for data reporting and data accessibility are discussed, and emphasis is placed on supporting researchers who use computational methods to interpret experimental results and guide synthetic efforts. This Perspective also highlights practical recommendations and technical solutions to improve data reuse and foster advancements in organic and inorganic molecular chemistry.