Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (II). Confirmation with a total of seventy-six cases

Abstract

Further calculations were performed to confirm that the scaling procedure in the calculation of core-electron binding energies proposed by Chong et al. [1] performs well for larger molecules. The procedure was tested on fifty-two new test cases including molecules involving elements from the third period such as SF 4 and ClF 3. In all cases the scaled pVTZ basis performs almost as well as the much larger cc-pV5Z. The average absolute deviation between the results from the scaled pVTZ and estimated complete basis set limit is 0.07 eV.