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- W1998716401 abstract "The X2 Πg ground state of the N3 radical has been studied by means of the DFT approach with inclusion of nonlocal (gradient) terms. Many different Gaussian basis sets of increasing quality, from small split-shell type up to the TZPP class, have been used. For each of the basis sets, the experimentally known linear symmetric conformation has been optimized using the analytical gradient technique and the vibrational fundamentals have been calculated in the harmonic approximation using the numerical Hessian. For comparison, the standard UHF-type calculations have also been performed. Despite the fact that the Kohn-Sham equations have been resolved in the spin- and symmetryunrestricted manner, the nonlocal version of DFT is able to describe correctly the geometric properties and vibrational spectrum of this open-shell degenerate state, provided that a good quality polarized basis set is used. © 1995 John Wiley & Sons, Inc." @default.
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- W1998716401 date "1995-12-15" @default.
- W1998716401 modified "2023-09-27" @default.
- W1998716401 title "ADFT study of the ground state of the N3 radical" @default.
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- W1998716401 doi "https://doi.org/10.1002/qua.560560602" @default.
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