Erratum pubs.acs.org/JCTC
Correction to Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods O. Dolgounitcheva, Manuel Díaz-Tinoco, V. G. Zakrzewski, Ryan M. Richard, Noa Marom, C. David Sherrill, and J. V. Ortiz* J. Chem. Theory Comput. 2016, 12 (2), 627−637. DOI: 10.1021/acs.jctc.5b00872 S Supporting Information *
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orrection of a program error that erroneously substituted the ionization potential self-energy for its electron affinity (EA) counterpart in the renormalized partial third order (P3+) approximation1 leads to an average error (μ) of −0.02 eV, a mean unsigned error (MUE) of 0.09 eV, and a standard deviation (σ) of 0.11 eV for a test set of electron acceptor molecules. (See revised Figure 4 parts m, n, and o and the Supporting Information.) The P3+ method therefore exhibits the best performance of all tested electron propagator methods for EAs (see revised Figure 6) and provides the best compromise of accuracy and efficiency of all methods that employ the diagonal self-energy approximation. Also, an omitted funding source has been added here in the acknowledgment.
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ASSOCIATED CONTENT
S Supporting Information *
The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jctc.6b01180. Corrected data on EP calculations and accompanying statistical analysis (PDF)
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ACKNOWLEDGMENTS The National Science Foundation supported this research through a grant (CHE-1565760) to Auburn University. REFERENCES
(1) Dolgounitcheva, O.; Díaz-Tinoco, M.; Zakrzewski, V. G.; Richard, R. M.; Marom, N.; Sherrill, C. D.; Ortiz, J. V. J. Chem. Theory Comput. 2016, 12, 627−637.
Published: December 16, 2016 © 2016 American Chemical Society
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DOI: 10.1021/acs.jctc.6b01180 J. Chem. Theory Comput. 2017, 13, 389−391
Erratum
Journal of Chemical Theory and Computation
Figure 4. Electron affinity error distribution (eV): Diagonal EP methods.
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DOI: 10.1021/acs.jctc.6b01180 J. Chem. Theory Comput. 2017, 13, 389−391
Erratum
Journal of Chemical Theory and Computation
Figure 6. Mean unsigned errors (eV).
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DOI: 10.1021/acs.jctc.6b01180 J. Chem. Theory Comput. 2017, 13, 389−391
