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• W2135782980 startingPage "3371" @default.
• W2135782980 abstract "Calculations with the diffusion quantum Monte Carlo method are presented for vanadium oxide molecules VO0/+n with n = 1–4 and for V2O5. Atomization and ionization energies are calculated as well as oxygen abstraction energies. The fixed-node approximation is compared for guide functions with orbitals from B3LYP and BP86 calculations and higher accuracy was obtained with the latter orbitals. Additionally, all-electron and pseudopotential calculations are compared for the oxygen atom. The overall accuracy is found to be comparable to CCSD(T) calculations where experimental data is available." @default.
• W2135782980 created "2016-06-24" @default.
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• W2135782980 date "2008-01-01" @default.
• W2135782980 modified "2023-10-17" @default.
• W2135782980 title "Vanadium oxide compounds with quantum Monte Carlo" @default.
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• W2135782980 doi "https://doi.org/10.1039/b803571g" @default.
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