Accurate density functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. IV. Application to isomers of C3H6O, C3H3NO, and C6H6

1998 ◽  
Vol 108 (21) ◽  
pp. 8950-8956 ◽  
Author(s):  
Delano P. Chong ◽  
Ching-Han Hu
Keyword(s):  
Density Functional ◽  
Binding Energies ◽  
Basis Set ◽  
Density Functional Calculation ◽  
Core Electron ◽  
Triple Zeta ◽  
Electron Binding Energies ◽  
Electron Binding

Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules.

1999 ◽  
Vol 77 (1) ◽  
pp. 24-27 ◽  
Author(s):  
Germán Cavigliasso ◽  
Delano P Chong
Keyword(s):  
Density Functional ◽  
Binding Energies ◽  
Basis Set ◽  
Basis Sets ◽  
Density Functional Calculation ◽  
Average Absolute Deviation ◽  
Absolute Deviation ◽  
Core Electron ◽  
Electron Binding Energies ◽  
Electron Binding

Our procedure for calculating core-electron binding energies (CEBEs), based on the unrestricted generalized transition state model using B88/P86 functional, was extended to boron-containing molecules. Both unscaled (cc-pVTZ, cc-pVQZ, cc-pV5Z) and scaled (scaled-pVTZ and scaled-pVQZ) basis sets were used. The average absolute deviation from experiment for boron CEBEs with the scaled-pVTZ basis set was found to be 0.24 eV, compared to 0.23 eV for the much larger cc-pV5Z basis set.Keywords: DFT, boron, core-electron binding energies.

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.

Sign in / Sign up

Export Citation Format

Share Document