Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO/ClOX Isomers (X = H, O, and Cl) Using DFT and CCSD(T) Methods

<div>Total energies (in Hartree) for the isomers ClOO and OClO calculated at the CCSD(T) level employing cc and aug-cc basis sets. The inset shows an enlargement of the region of results with the larger basis sets.</div>

Journal of Chemistry

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Figure 12

Figure 12: Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO/ClOX Isomers (X = H, O, and Cl) Using DFT and CCSD(T) Methods 