Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 10, Issue 23, Pages 3371-3376Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b803571g
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Calculations with the diffusion quantum Monte Carlo method are presented for vanadium oxide molecules VOn0/+ 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.
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