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Wei-Ping Hu ( ??? ) Department of Chemistry and Biochemistry National Chung Cheng University

The MC-DFT Approach Including the SCS-MP2 Energies to the DSD-PLYP and New Minnesota-type Functionals. Wei-Ping Hu ( ??? ) Department of Chemistry and Biochemistry National Chung Cheng University ( ?? ??????????? ? ) Jan. 13, 2014.

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Assessment of density functional theory methods for the Ti-O- Cl species

Assessment of density functional theory methods for the Ti-O- Cl species Doug DePrekel, Phu Vo, Kevin Ngo, and Yingbin Ge* Department of Chemistry, Central Washington University, Ellensburg, WA 98926. Mean S igned Error (MSE) of Atomization Energy in kJ/ mol. Introduction

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94 views • 1 slides

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Hybrid dft - PowerPoint PPT Presentation

Wei-Ping Hu ( ??? ) Department of Chemistry and Biochemistry National Chung Cheng University

Assessment of density functional theory methods for the Ti-O- Cl species