Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (III). Extension to open-shell 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. (III). Extension to open-shell molecules

Published:1997-03 Issue:1-2 Volume:216 Page:99-104
ISSN:0301-0104
Container-title:Chemical Physics
language:en
Short-container-title:Chemical Physics

Author:

Hu Ching-Han,Chong Delano P.

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference22 articles.

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

2. Density‐functional calculation of core‐electron binding energies of C, N, O, and F

3. 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

4. Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. (II). Confirmation with a total of seventy-six cases

5. Generalization of Slater’s transition state concept

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1. Density Functional Applications;Encyclopedia of Computational Chemistry;2002-04-15

2. DFT Calculations of Core−Electron Binding Energies of the Peptide Bond;The Journal of Physical Chemistry A;2001-12-11

3. Accurate Density Functional Calculations of Core Electron Binding Energies on Hydrogen-Bonded Systems;The Journal of Physical Chemistry A;2001-07-11

4. Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set;Journal of Electron Spectroscopy and Related Phenomena;2000-01

5. Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO;International Journal of Quantum Chemistry;2000