Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy Theorem.
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DOI: 10.1021/acs.jctc.1c00440
Abstract: We calculated the vertical ionization energies (VIE) of 99 species in two ways to examine the accuracy of several long-range-corrected (LC) hybrid meta functionals in comparison with a gradient approximation (GA), global hybrids, and doubly… read more here.
Keywords: meta functionals; ionization energy; energy; energy theorem ... See more keywords