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>CCSD(T) calculation of the enthalpy of formation of ClClO (in kcal/mol) using different basis sets and reactions. Full lines refer to reactions between closed-shell molecules. Dashed lines are the results for reactions involving radicals. The dotted black line is the average for all the reactions for each basis set.</div>

Journal of Chemistry

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Figure 11

Figure 11: 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 