@article {SEGALA2024147459,
	title = {Further study of exchange-correlation functionals for the calculations of outer-valence ionization potentials of gas-phase molecules},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {274},
	year = {2024},
	pages = {147459},
	abstract = {Earlier study of exchange-correlation functionals for the calculations of outer-valence ionization potentials of 31 molecules shows that our Density Functional Theory (DFT) method called ∆PBE0(SAOP) performs very well except for the three perhalogenated molecules included in the study. The present work expands the study to 85 molecules including 40 containing halogens. Analysis of a total of 500 vertical ionization potentials (VIPs) confirms that ∆PBE0(SAOP) continues to excel for nonhalogenated molecules with an average absolute deviations (AAD) of 0.19 eV and reveals that the best method for halogenated molecules is ∆mPW1K(SAOP) with an AAD of 0.21 eV.},
	keywords = {density functional theory, Halogenated molecules, Integer occupations versus full symmetry, Ionization energies, Outer-valence},
	issn = {0368-2048},
	doi = {https://doi.org/10.1016/j.elspec.2024.147459},
	url = {https://www.sciencedirect.com/science/article/pii/S0368204824000422},
	author = {Maximiliano Segala and Delano P. Chong}
}
