The relative stabilities of all low-lying conformations of FeO 4 0/− stoichiometry were
investigated at the quantum mechanical BPW91, CASPT2, and RCCSD (T) levels of theory …

In this work, the low-lying states of several isomers of ScSi n−/0 (n= 4–6) were investigated
with the B3LYP functional and CASPT2 method. The ground states of the anionic clusters …

The photoelectron spectrum of FeO2–has been assigned by performing geometry
optimizations at the CASPT2 and RCCSD (T) levels of computation. All relevant states are …

The geometric structures of FeS3 and FeS3–with spin multiplicities ranging from singlet to
octet were optimized at the B3LYP level, allowing two low-lying conformations for these …

Abstract Cyclic and linear MnC 2-/0 clusters have been theoretically studied. The 7 A 1 and
6 A 1 states of the cyclic isomer are calculated to be the ground states of the anionic and …

Electronic structures of VO2 and its anion were investigated with density functional theory
(DFT), complete active space second-order perturbation theory (CASPT2), and restricted …

The geometrical and electronic structures of ScSi 3−/0 clusters have been studied with the
B3LYP, CCSD (T), and CASPT2 methods. The ground state of the anionic cluster was …

For the purpose of assigning the photoelectron spectra of the FeS4–molecular entity,
geometric and electronic structures of low-lying FeS4–/0 isomers were investigated at the …

Several quantum chemical methods including DFT (B3LYP, BP86 functional), coupled-
cluster theory (RCCSD (T)), and complete active space multiconfigurational methods …

In this work, the computational quantum chemical DFT, CASPT2, and RCCSD (T) methods
have been utilized to investigate the geometric and electronic structures of cyclic and linear …