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Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization

Talapunur Vikramaditya1, Shiang-Tai Lin1

  • 1Computational Molecular Engineering Laboratory, Department of Chemical Engineering, National Taiwan University, Taipei, 10617, Taiwan.

Journal of Computational Chemistry
|May 13, 2017
PubMed

Keywords:
CCSD(T)density functional theoryelectron affinityfundamental gapionization potential

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