M06-2X
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Influence of DFT Functionals on Low-Energy Electron Scattering Cross Sections of Nitric Oxide
Announce Type: new Abstract: Nitric oxide (NO) is important in biological, atmospheric, plasma, industrial, and astrophysical environments, where reliable electron-collision data support modelling charged-particle interactions with matter. Its well-known experimental properties make it suitable for assessing how the target electronic-structure description affects low-energy electron scattering calculations. In this work, NO properties were evaluated using B3LYP, M06-2X, PBE0, and...