Abstract:The SBO4‐DZ(d,p)‐3G basis sets introduced in a previous paper have been modified to improve their performance in the calculation of the atomization energies of organic molecules (pure or substituted hydrocarbons). The first step was to explore the possibility of improving those basis sets by adding a second D shell. The scale factor for an additional “D‐3G” shell was first studied by minimizing the total energies. In a second step, the scale factor was calculated by optimizing atomization energies directly (in… Show more
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