Computational chemistry is almost a new branch compared to classical chemistry approaches. On the other hand, several unrealistic possibilities can be eliminated using computational methods and computational chemistry approaches. The already discussed plans can lead to a deep understanding of systems and suggest novel strategies to overcome the current limitations, such as the high toxicity of the anticancer Pt (II) compound cisplatin. The benefits of using theory and models are that they eliminate vague or contradictory results and reasons, optimise processes and experiments, and predict future works. It is also available for a complex or hazardous to find using the experiment and to boost success probability saving time .