Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings
(2017)
Journal Article
Previous studies have revealed significant discrepancies between density functional theory (DFT)-calculated and experimental nuclear quadrupolar coupling constants (CQ) for chlorine atoms, particularly in ionic solids. Various aspects of the computat... Read More about Exploring Systematic Discrepancies in DFT Calculations of Chlorine Nuclear Quadrupole Couplings.