Abstract: With advancements in computer hardware and software, computational chemistry has become an increasingly important research tool in fields such as chemistry and materials science. As a core subject in chemistry, physical chemistry is inherently connected to computational chemistry. Energy functions, including internal energy, enthalpy, and Gibbs free energy, are central topics in both classical and statistical thermodynamics, and they also play a key role in computational chemistry. Therefore, integrating quantum statistical thermodynamics into the teaching of classical thermodynamic energy functions, while highlighting their significance and computational methods in computational chemistry, can enhance students’ understanding of these functions’ essence and applications. This approach lays a strong foundation for students’ future studies in computational chemistry during their undergraduate years.

Key words: Computational chemistry, Classical thermodynamics, Teaching reform, Density functional theory