@inproceedings{1f9d60c74a94465cb9459fb42c62d62b,
title = "Density functional theory orbital energies for predicting ionization energies",
abstract = "The range-separated Baer-Neuhauser-Livshits functional with optimized range-separation parameter γ was employed to predict ionization energies of alkanes and oligothiophenes. For all systems negative orbital energies of neutral species are consistent with explicitly calculated states of cations. For σ-systems excellent agreement with experiment is obtained while for conjugated π-systems IPs are underestimated.",
keywords = "conducting oligomers, density functional theory, ionization potentials, orbital energies, split-range functionals, time-dependent density functional theory",
author = "Ulrike Salzner and Roi Baer",
year = "2012",
doi = "10.1063/1.4772158",
language = "אנגלית",
isbn = "9780735411227",
series = "AIP Conference Proceedings",
pages = "1257--1260",
booktitle = "International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009",
note = "International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 ; Conference date: 29-09-2009 Through 04-10-2009",
}