Abstract
The review paper focuses on the developments that have taken place in the field of theoretical chemistry ranging all the way from different software’s, methodologies, equations, theories, basis sets and conceptual reactivity descriptors. We have also discussed their advantages and limitations that made them stand out in the field of study. Theoretical chemistry has gained pace, as it proves highly efficient in the field of hydrogen storage, solar energy storage, non-linear optics and in metal ion toxicity. The said research field has proven beneficial, as now we can easily compare the accuracy of our experimental data with the theoretical one. Theoretical chemistry has revolutionized the world of chemistry, as it has paved the way for a new pathway that’s not only time saving but also accurate when it comes to data calculation and interpretation.
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