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- W2017694639 abstract "Augmented Gaussian basis set of quintuple zeta valence quality plus polarization functions (A5ZP) for H and Li–Ar is presented. It was determined from the 5ZP basis set by addition of diffuse (s and p symmetries) and polarization (p, d, f, g, and h symmetries) functions that were optimized for the anion at the Hartree–Fock and Mϕller–Plesset second-order levels, respectively. It was shown that in general this basis set in combination with the density functional theory can be used with success to predict electric properties for a sample of molecules. Comparison with theoretical and experimental values available in the literature is done." @default.
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- W2017694639 date "2008-09-01" @default.
- W2017694639 modified "2023-10-16" @default.
- W2017694639 title "Augmented Gaussian basis set of quintuple zeta valence quality for H and from Li to Ar: Applications in DFT calculations of molecular electric properties" @default.
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- W2017694639 doi "https://doi.org/10.1016/j.cplett.2008.08.004" @default.
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