https://www.selleckchem.com/pr....oducts/dubs-in-1.htm
Photoelectron spectra of early 3d-transition metal dioxide anions, ScO2-, TiO2-, VO2-, CrO2-, and MnO2-, are calculated using semilocal and hybrid density functional theory (DFT) and many-body perturbation theory within the GW approximation using one-shot perturbative and eigenvalue self-consistent formalisms. Different levels of theory are compared with each other and with available photoelectron spectra. We show that one-shot GW with a PBE0 starting point (G0W0@PBE consistently provides very good agreement for all experimentally m
Aimer
Commentaire
Partagez
