DFT, the least expensive method, covers the second theoretical approach based on the Hohenberg-Kohn theorem via an electron density function . However, finding an incredibly accurate energy function has taken more than 20 years, and the accuracy has been improved; it cannot be neglected that limitations and uncertainty still exist . It can correctly describe the periodic table elements' equilibrium geometries and the investigation of conformational and hydrogen bond interactions . On the other hand, it does not have high prediction power about energy alteration coming from the bond formation, breaking the bond and the other molecular interaction when compared to MP2 (second-order Moller-Plesset perturbation) with some exceptional cases . The other limitation in the approach can be van der Waals interaction , yet MP2 can overcome the problem . DFT is the best option to explain from medium to extensive system . On the other hand, DTF is inferior to MP2 when non-bonded interaction from the small to the comprehensive system is the point .