Computational chemistry programs are widely used in chemical education at various levels of education. Here are some of the main benefits and applications of these tools in the educational process:

1. Molecular simulations and visualizations
   • Understanding molecular structures: Programs such as SCIGRESS allow visualization of chemical structures, which allows for a better understanding of the spatial organization of molecules.
   • Visualization of molecular orbitals: With computational chemistry, students can see the shape and arrangement of molecular orbitals, which helps in learning the theory of quantum chemistry.
2. Studying chemical reactions
   • Reaction simulations: Computational tools allow simulations of chemical reactions, allowing students to see how reactions proceed, what the intermediates and transition states of reactions are, and what final products are formed.
   • Analysis of activation energies: Students can calculate activation energies and investigate which factors affect the rate of chemical reactions.
3. Learning through modeling
   • Creating and modifying models: Computational chemistry programs allow students to create models of molecules that they can then modify, for example by changing the configuration of atoms to see how these changes affect the properties of the molecule.
   • Models for learning thermodynamics and kinetics: Modeling helps students better understand concepts such as enthalpy, entropy, and free energy, as well as thermodynamics and reaction kinetics.
4. Applications in natural sciences and engineering
   • Supporting learning in engineering: Computational chemistry can be used to learn about materials such as polymers, nanomaterials, and semiconductor materials, which is particularly useful in engineering education.
   • Spectroscopic analysis: Computational chemistry programs allow you to obtain UV-Vis, NMR, and IR spectra, which are essential for chemical analysis.
5. Support for learning and research
   • Research: Students can use computational programs to conduct their own research, such as developing new molecules, drugs, or materials. Computational chemistry allows for the evaluation of the properties of molecules without the need for expensive and time-consuming experiments.
   • Solving computational problems: Computational chemistry programs help solve difficult problems related to calculating molecular structure, energy, partial charges, dipole moments, etc.
6. Teaching algorithms and mathematics
   • Integrating chemistry with mathematics: Using computational programs in chemistry education allows students to learn advanced mathematical and algorithmic techniques, such as the Hartree-Fock method, density functional theory (DFT), and the Monte Carlo method.
7. Motivation and advanced learning
   • Motivating students to delve deeper into the subject: By using advanced tools in education, students can be more motivated to learn and explore complex topics, seeing practical applications of theoretical chemistry in everyday life and in industry.

Computational chemistry programs are an important tool in chemistry education, supporting learning, developing analytical skills, and creative thinking. They enable students to better understand chemical theories, and they also allow them to experiment and investigate chemistry in ways that would be impossible or prohibitively expensive in a traditional laboratory.