2014年2月10日 · Plot of the potential energy of bond stretching, Red calculated with the 6-21G basis set, blue with the Double Zeta Valence, and black with the 6-31G basis set. From the plot it is apparent that the 6-31G plot is the deepest and most accurate level of theory for the description of the potential energy surface.

This figure was generated in IGOR and displays the potential energy (hartrees) of Cl2 vs. the bond length (angstroms). It shows that the energy is the lowest for the 6-31G basis set, while the energy for the DZV is actually the second lowest.

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The molecular orbital diagram of Cl2 provides a visual representation of the bonding and electronic structure of this molecule. By understanding the construction and filling of the molecular orbitals, we can gain insights into the stability and properties of Cl2.

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