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Leverentz, Hannah R., Truhlar, Donald G. (2008) Assessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene. The Journal of Physical Chemistry A, 112 (26). 6009-6016 doi:10.1021/jp8018364

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Reference TypeJournal (article/letter/editorial)
TitleAssessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene
JournalThe Journal of Physical Chemistry A
AuthorsLeverentz, Hannah R.Author
Truhlar, Donald G.Author
Year2008 (July)Volume112
Issue26
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/jp8018364Search in ResearchGate
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Mindat Ref. ID3953497Long-form Identifiermindat:1:5:3953497:2
GUID0
Full ReferenceLeverentz, Hannah R., Truhlar, Donald G. (2008) Assessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene. The Journal of Physical Chemistry A, 112 (26). 6009-6016 doi:10.1021/jp8018364
Plain TextLeverentz, Hannah R., Truhlar, Donald G. (2008) Assessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene. The Journal of Physical Chemistry A, 112 (26). 6009-6016 doi:10.1021/jp8018364
In(2008, July) The Journal of Physical Chemistry A Vol. 112 (26) American Chemical Society (ACS)

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Dahlke, Erin E., Olson, Ryan M., Leverentz, Hannah R., Truhlar, Donald G. (2008) Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers. The Journal of Physical Chemistry A, 112 (17). 3976-3984 doi:10.1021/jp077376k
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
Peverati, Roberto, Truhlar, Donald G. (2011) Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation. The Journal of Physical Chemistry Letters, 2 (21). 2810-2817 doi:10.1021/jz201170d
Zhao, Yan, Lynch, Benjamin J., Truhlar, Donald G. (2004) Doubly Hybrid Meta DFT:  New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics. The Journal of Physical Chemistry A, 108 (21). 4786-4791 doi:10.1021/jp049253v
Qi, Helena W., Leverentz, Hannah R., Truhlar, Donald G. (2013) Water 16-mers and Hexamers: Assessment of the Three-Body and Electrostatically Embedded Many-Body Approximations of the Correlation Energy or the Nonlocal Energy As Ways to Include Cooperative Effects. The Journal of Physical Chemistry A, 117 (21). 4486-4499 doi:10.1021/jp401463f
Friedrich, Joachim, Yu, Haoyu, Leverentz, Hannah R., Bai, Peng, Siepmann, J. Ilja, Truhlar, Donald G. (2014) Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations. The Journal of Physical Chemistry Letters, 5 (4). 666-670 doi:10.1021/jz500079e
Zhao, Yan, Truhlar, Donald G. (2008) Improved Description of Nuclear Magnetic Resonance Chemical Shielding Constants Using the M06-L Meta-Generalized-Gradient-Approximation Density Functional. The Journal of Physical Chemistry A, 112 (30). 6794-6799 doi:10.1021/jp804583d
Zhao, Yan, Truhlar, Donald G. (2008) How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?. The Journal of Physical Chemistry A, 112 (6). 1095-1099 doi:10.1021/jp7109127
Valero, Rosendo, Gomes, José R. B., Truhlar, Donald G., Illas, Francesc (2008) Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001). The Journal of Chemical Physics, 129 (12). 124710pp. doi:10.1063/1.2982923
Zhao, Yan, Lynch, Benjamin J., Truhlar, Donald G. (2004) Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics. The Journal of Physical Chemistry A, 108 (14). 2715-2719 doi:10.1021/jp049908s
Zhao, Yan, Truhlar, Donald G. (2004) Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions:  The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions. The Journal of Physical Chemistry A, 108 (33). 6908-6918 doi:10.1021/jp048147q
 
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