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NCUEIR > College of Science > Department of Chemistry > Periodical Articles > Item 987654321/10047

Please use this identifier to cite or link to this item: http://ir.ncue.edu.tw/ir/handle/987654321/10047

Title:	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
Authors:	Pulfer, M.;Hu, Ching-Han;Chong, D. P.
Contributors:	化學系
Date:	1997-03
Issue Date:	2012-05-03T06:16:24Z
Publisher:	Elsevier
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 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.
Relation:	Chem. Phys., 216(1-2): 91-98
Appears in Collections:	[Department of Chemistry] Periodical Articles

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