Accurate Density Functional Calculations of Core Electron Binding Energies on Hydrogen-Bonded Systems

2001 ◽  
Vol 105 (31) ◽  
pp. 7364-7370 ◽  
Author(s):  
Philippe Aplincourt ◽  
Christophe Bureau ◽  
Jean-Luc Anthoine ◽  
Delano P. Chong
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Binding Energies ◽  
Core Electron ◽  
Hydrogen Bonded Systems ◽  
Electron Binding Energies ◽  
Electron Binding ◽  
Hydrogen Bonded

Density-functional calculation of core-electron binding energies of glycine conformers

1996 ◽  
Vol 74 (6) ◽  
pp. 1005-1007 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Binding Energies ◽  
Basis Set ◽  
Stable Conformer ◽  
Absolute Deviation ◽  
Core Electron ◽  
Functional Theory ◽  
Electron Binding Energies ◽  
Electron Binding

Our recent procedure of computing accurate core-electron binding energies (CEBEs) with density-functional theory is applied to glycine conformers in this work. The procedure uses the unrestricted generalized transition-state model and a combined functional of Becke's 1988 exchange with Perdew's 1986 correlation. When a large basis set such as Dunning's correlation-consistent polarized valence quadruple zeta set is used, the average absolute deviation from experiment for the CEBEs of the most stable conformer of glycine is only 0.2 eV, compared with 18 eV for Koopmans' theorem. Key words: core-electron binding energies, density-functional theory, glycine.

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