The theoretical characterization of temporary anions is an especially challenging problem. In
the present study we assess the performance of several electronic structure methods when …

The benzene radical anion is studied with ab initio coupled-cluster theory in large basis sets.
Unlike the usual assumption, we find that, at the level of theory investigated, the minimum …

Three approximation levels of Koopmans′ theorem are explored and applied: the first
referring to the inner quantum behavior of the orbitalic energies that depart from the genuine …

The studies of shape and core-excited resonances are essential in the bonding and
electronic processes of quinones. So far, the experimental results of temporary anion states …

To investigate the temporary anion states of uracil, density functional theory with
asymptotically corrected potentials is adopted. The stabilized Koopmans' theorem and …

In this paper, density functional theory is used to investigate (benzene) chromium
tricarbonyl,(cyclopentadienyl) manganese tricarbonyl,(1, 3-butadiene) iron tricarbonyl, and …

In this paper, density functional theory (DFT) with asymptotically corrected potentials is used
to investigate CH3CN, CH3NC, CH3SCN, and CH3NCS molecules. For the energies of σ …

The stabilized Koopmans' theorem (SKT) in long-range corrected density functional theory is
used to characterize the temporary anion states of perfluoro-n-alkanes (n-PFAs) from C2 to …

Electron transmission spectroscopy is used for determining the energies of vertical electron
attachment to the empty π* orbitals of ethene (1), 1, 4-cyclohexadiene (2), 1, 4, 5, 8 …

The stabilization method is used in conjunction with Koopmans-based approximation to
calculate the energies of π* temporary anion states of a series of substituted benzenes in …