Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules.-Reference-Cited by-同舟云学术

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

Published:1999-01-01 Issue:1 Volume:77 Page:24-27
ISSN:0008-4042
Container-title:Canadian Journal of Chemistry
language:en
Short-container-title:Can. J. Chem.

Author:

Cavigliasso Germán,Chong Delano P

Abstract

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.

Publisher

Canadian Science Publishing

Subject

Organic Chemistry,General Chemistry,Catalysis

Link

http://www.nrcresearchpress.com/doi/pdf/10.1139/v99-005

Reference24 articles.

1. Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers

2. 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

3. Density functional calculations of core-electron binding energies of amines. Application to (CH3)3NNi and (CH3)4N+Ni

4. Evidencing Intermolecular Effects with Core-Level Photoelectron Spectroscopy via the Accurate Density Functional Calculation of Core−Electron Binding Energies on Model Systems: γ-APS as a Test

5. Accurate calculation of core-electron binding energies by the density-functional method

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