Performance of Density-Functional Tight-Binding in Comparison to Ab Initio and First-Principles Methods for Isomer Geometries and Energies of Glucose Epimers in Vacuo and Solution

• Ka Hung Lee,
• Udo Schnupf,
• Bobby G. Sumpter,
• Stephan Irle

Affiliations

Ka Hung Lee

Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya, Japan

Udo Schnupf

Department of Chemistry and Biochemistry, Bradley University, Peoria, Illinois, United States

Bobby G. Sumpter

∥Computational Sciences and Engineering Division & Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

Stephan Irle

Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya, Japan