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>Unsigned error (with respect to the experimental value) in the enthalpy of formation of OClO at 298.15 K (in kcal/mol) as compared to the CCSD(T) calculations with the cc and aug-cc basis sets.</div>

Journal of Chemistry

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Figure 14

Figure 14: 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 