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>Free energy difference (in kcal/mol) between the ClOO and OClO isomers at their optimum geometries, calculated with several methods using cc and aug-cc basis sets.</div>

Journal of Chemistry

fig13

Figure 13

Figure 13: 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 