Calculations of ionization energies and electron affinities for atoms and molecules: A comparative study with different methods

Neil Qiang SU ¹laor Yina ZHANG ²Jianming WU ³Xin XU²

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作者信息

1. State Key Laboratory of Physical Chemistry of Solid Surfaces, College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
2. State Key Laboratory of Physical Chemistry of Solid Surfaces, College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China;Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science,Department of Chemistry, Fudan University, Shanghai 200433, China
3. Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science,Department of Chemistry, Fudan University, Shanghai 200433, China
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Abstract

In the present work,we examined the performance of 36 density functionals,including the newly developed doubly hybrid density functional XYG3 (Y.Zhang,X.Xu,and W.A.Goddard Ⅲ,Proc.Natl.Acad.Sci,USA,2009,106,4963),to calculate ionization energies (IEs)and electron affinities (EAs).We used the wellestablished G2-1 set as reference,which contains 14atoms and 24 molecules for IE,along with 7 atoms and 18 molecules for EA.XYG3 leads to mean absolute deviations (MADs) of 0.057 and 0.080 eV for IEs and EAs,respectively,using the basis set of 6-311 + G(3df,2p).In comparison with some other functionals,MADs for IEs are 0.109 (B2PLYP),0.119 (M06-2X),0.159 (X3LYP),0.161 (PBE),0.162 (B3LYP),0.165(PBE0),0.173 (TPSS),0.200 (BLYP),and 0.215 eV (LCBLYP).MADs for EAs are 0.090 (X3LYP),0.090(B2PLYP),0.102 (PBE),0.103 (M06-2X),0.104(TPSS),0.105 (BLYP),0.106 (B3LYP),0.126 (LCBLYP),and 0.128 eV (PBE0).

Key words

ionization energy/electron affinity/DFT/XYG3/B3LYP

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出版年

2011

中国化学前沿

高等教育出版社

中国化学前沿

ISSN：1673-3495

参考文献量82

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