The inverse relationship between Gibbs free energy (ΔG) and entropy (ΔS), as observed in the DMol 3 frequency calculations in Materials Studio, aligns with the thermodynamic relationship (equation 6). This formula highlights that entropy (ΔS) contributes negatively to the free energy through the term -TS. As entropy increases, it drives the system toward lower Gibbs free energy, particularly at higher temperatures (T), thereby enhancing the spontaneity of the process (ΔG<0). This is consistent with the observation that higher entropy correlates with more negative Gibbs free energy, a hallmark of spontaneous transformations in thermodynamic systems.