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

Computational explorations of reaction mechanism which support and guide experimental efforts has become a key tool in the organic and inorganic chemistry community. This Perspective addresses key challenges and best practices for generating reliable, reproducible, and reusable data for quantum chemical calculations of reaction free-energy profiles. 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, it 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. The Perspective highlights practical recommendations and technical solutions to improve data reuse and to foster advancements in organic and inorganic molecular chemistry.