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Showing 1 to 1 of 1 for “"Basis Set Economy"”.

  1. Computational and Spectroscopic Determination of Lithiated Benzylic Nitriles in THF/HMPA Solution

    Harmon, Henry JasonVirginia Tech2008

    … nitriles became impractical at the 6-31+G(d) basis set. These limitations led to the use and comparative analysis of two alternative basis sets for the DFT analysis of lithiated benzylic nitrile derivatives' 6-31(+LiX)G(d) and 6-31â +â G(d). Defined upon the principal of resonance …

    vt Repository record