首页|Calculations of ionization energies and electron affinities for atoms and molecules: A comparative study with different methods
Calculations of ionization energies and electron affinities for atoms and molecules: A comparative study with different methods
扫码查看
点击上方二维码区域，可以放大扫码查看
原文链接
NETL
NSTL
万方数据
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).
ionization energyelectron affinityDFTXYG3B3LYP
Neil Qiang SU、laor Yina ZHANG、Jianming WU、Xin XU
展开 >
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
NETL
NSTL
万方数据
