Pitfalls in Computational Modeling of Chemical Reactions and How To Avoid Them

Abstract

Quantum chemical molecular modeling has become a standard tool in organometallic chemistry. In particular, density functional theory calculations are now indispensable for investigating the mechanism of even complex reactions and deliver precise energies of intermediates and transition states. Because software packages have become user-friendly and are widely available, even nonexperts can now produce high-quality computer models. In this tutorial, we highlight nontrivial mistakes, misconceptions, and misinterpretations often encountered when producing models of a chemical reaction that can lead to wrong conclusions. The reasons for these errors are conceptually explained in simple terms, and remedies are offered.