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Schultz, Nathan E., Zhao, Yan, Truhlar, Donald G. (2008) Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations. Journal of Computational Chemistry, 29 (2). 185-189 doi:10.1002/jcc.20717

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Reference TypeJournal (article/letter/editorial)
TitleBenchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations
JournalJournal of Computational Chemistry
AuthorsSchultz, Nathan E.Author
Zhao, YanAuthor
Truhlar, Donald G.Author
Year2008 (January 30)Volume29
Issue2
PublisherWiley
DOIdoi:10.1002/jcc.20717Search in ResearchGate
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Mindat Ref. ID3149183Long-form Identifiermindat:1:5:3149183:9
GUID0
Full ReferenceSchultz, Nathan E., Zhao, Yan, Truhlar, Donald G. (2008) Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations. Journal of Computational Chemistry, 29 (2). 185-189 doi:10.1002/jcc.20717
Plain TextSchultz, Nathan E., Zhao, Yan, Truhlar, Donald G. (2008) Benchmarking approximate density functional theory for s/d excitation energies in 3d transition metal cations. Journal of Computational Chemistry, 29 (2). 185-189 doi:10.1002/jcc.20717
In(2008, January) Journal of Computational Chemistry Vol. 29 (2) Wiley

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Holthausen, Max C. (2005) Benchmarking approximate density functional theory. I.s/d excitation energies in 3d transition metal cations. Journal of Computational Chemistry, 26 (14). 1505-1518 doi:10.1002/jcc.20279
Zhao, Yan, Truhlar, Donald G. (2006) Comparative assessment of density functional methods for 3d transition-metal chemistry. The Journal of Chemical Physics, 124 (22). 224105pp. doi:10.1063/1.2202732
Zhang, Dayou, Shu, Yinan, Truhlar, Donald G. (2025) DC24: A new density coherence functional for multiconfiguration density‐coherence functional theory. Journal of Computational Chemistry, 46 (1). doi:10.1002/jcc.27522
Schultz, Nathan E., Zhao, Yan, Truhlar, Donald G. (2005) Databases for Transition Element Bonding:  Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations. The Journal of Physical Chemistry A, 109 (19). 4388-4403 doi:10.1021/jp0504468
Schultz, Nathan E., Zhao, Yan, Truhlar, Donald G. (2005) Density Functionals for Inorganometallic and Organometallic Chemistry. The Journal of Physical Chemistry A, 109 (49). 11127-11143 doi:10.1021/jp0539223
Zhao, Yan, Truhlar, Donald G. (2006) A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry. Organic Letters, 8. 5753-5755 doi:10.1021/ol062318n
Cramer, Christopher J., Truhlar, Donald G. (2009) Density functional theory for transition metals and transition metal chemistry. Physical Chemistry Chemical Physics, 11 (46). 10757pp. doi:10.1039/b907148b
Lynch, Benjamin J., Zhao, Yan, Truhlar, Donald G. (2003) Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory. The Journal of Physical Chemistry A, 107 (9). 1384-1388 doi:10.1021/jp021590l
Schultz, Nathan E., Gherman, Benjamin F., Cramer, Christopher J., Truhlar, Donald G. (2006) PdnCO (n= 1,2):  Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling. The Journal of Physical Chemistry B, 110 (47). 24030-24046 doi:10.1021/jp064467t
Isegawa, Miho, Peverati, Roberto, Truhlar, Donald G. (2012) Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies. The Journal of Chemical Physics, 137 (24). 244104pp. doi:10.1063/1.4769078
Truhlar, Donald G. (2007) Valence bond theory for chemical dynamics. Journal of Computational Chemistry, 28 (1). 73-86 doi:10.1002/jcc.20529
 
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