In this study, author aim to advance the computational methodology established by Gurka and Titus applying Hartree-Fock (HF) by integrating Density Functional Theory (DFT) with a B3LYP functional . DFT offers significant advantages over the conventional Hartree-Fock (HF) theory, particularly due to its capacity to consider electron correlation effects beyond the mean-field approximation. Mean-field electronic structure methods like Hartree-Fock, semilocal density functional approximations, or semiempirical molecular orbital (MO) theories do not account for long-range electron correlation (London dispersion interaction) . Notably, a study conducted by Oleg Lukin and Jerzy Leszczynski in 2002 demonstrated the utility of the DFT method at the B3LYP/6-311(d,p) level in providing qualitative explanations for stability differences in investigated complexes compared to the ab initio HF method . Patrick Huang and Emily A. Carter conducted a reviewed different techniques including the ubiquitous density functional theory (DFT) and its extensions such as DFT + U and hybrid DFT that locally refine the quantum treatment to improve accuracy . Moreover, research by Ziegler in 1991 underscored the superiority of the DFT approach with the Hartree-Fock-Slater (HFS) method over ab initio HF method in describing molecular structure, as evidenced by lower mean absolute error . Hence, DFT approximations can represent a refinement of the methodology employed by Gurka and Titus, who simulated nine isomers of Tetrachlorobutadiene (TCBD) at the HF level.