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- W2952649929 abstract "Neutral and anionic molecules of the monomers and dimers of the group VIB transition metal oxides (MO3 and M2O6) were studied with density functional theory (DFT) and coupled cluster CCSD(T) theory. Franck−Condon simulations of the photoelectron spectra were carried out for the transition from the ground state of the anion to that of the neutral molecule. Molecular structures from the DFT and CCSD(T) methods are compared. Electron detachment energies reported in the literature were evaluated. The calculated adiabatic and vertical electron detachment energies (ADEs and VDEs) were compared with the experimental results. CCSD(T) gives results within 0.12 eV for the ADEs. CCSD(T) predicts VDEs that are in error by as much as 0.3 eV for M = Cr. DFT hybrid functionals were found to give poor results for the ADEs and VDEs for M = Cr due to the substantial amount of multireference character in the wavefunction, whereas the pure DFT functionals give superior results. For M = Mo and W, excellent agreement was found..." @default.
- W2952649929 created "2019-06-27" @default.
- W2952649929 creator A5041685367 @default.
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- W2952649929 date "2008-02-19" @default.
- W2952649929 modified "2023-09-24" @default.
- W2952649929 title "ChemInform Abstract: Benchmark Calculations on the Electron Detachment Energies of MO3-and M2O6-(M: Cr, Mo, W)" @default.
- W2952649929 cites W1982644770 @default.
- W2952649929 doi "https://doi.org/10.1002/chin.200808002" @default.
- W2952649929 hasPublicationYear "2008" @default.
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