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Density functional theory and the unrestricted generalized transition state (uGTS) model were applied to study the core-electron binding energies (CEBEs) of open-shell molecules. Basis set scaling based on Clementi and Raimondi's rules for atomic screening was used along with the cc-pVTZ basis set. The scaled pVTZ basis set is almost as good as the cc-pV5Z and complete basis set limit in predicting...
Further calculations were performed to confirm that the scaling procedure in the calculation of core-electron binding energies proposed by Chong et al. 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...
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