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The stable structures and aromatic characters for three cationic X 3+ (X = Sc, Y, and La) and three relevant neutral X3Cl (X = Sc, Y, La) clusters are investigated at the DFT and post HF level of theory. The calculated results show that the X 3+ cations each has two stable structures: the regular trigon (D3h) and the line ( $$ {{\hbox{D}}_{\infty {\rm{h}}}} $$ ) with the...
Hydrogen-bonded isomers of PH 3 -HF in the gas phase have been studied by the Hartree-Fock ab initio, the various density-functional methods such as the hybrid-functionals B3PW91, B3LYP and its modified version M-B3LYP, and the generalized gradient approximation (GGA) functional PW91PW91, and the many-body Moller-Plesset perturbation formalisms (MP2 and MP3), using the standard split-valence...
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