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题名: 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
作者: Pulfer, M.;Hu, Ching-Han;Chong, D. P.
贡献者: 化學系
日期: 1997-03
上传时间: 2012-05-03T06:16:24Z
出版者: Elsevier
摘要: 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 SF4 and CIF3. 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. ~) 1997 Elsevier Science B.V. All rights reserved.
關聯: Chem. Phys., 216(1-2): 91-98
显示于类别:[化學系] 期刊論文

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