2 papers
physics.chem-ph2018
Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs. Dispersion
Lindsey N. Anderson, Fredy W. Aquino, Alexandra E. Raeber +2
We present a new analysis of exchange and dispersion effects for calculating halogen-bonding interactions in a wide variety of complex dimers (69 total) within the XB18 and XB51 be…
physics.chem-ph2018
Accurate Electron Affinities and Orbital Energies of Anions from a Non-Empirically Tuned Range-Separated Density Functional Theory Approach
Lindsey N. Anderson, M. Belén Oviedo, Bryan M. Wong
The treatment of atomic anions with Kohn-Sham density functional theory (DFT) has long been controversial since the highest occupied molecular orbital (HOMO) energy, , is…