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Basis set effects on relative energies and HOMO–LUMO energy gaps of fullerene C36

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Abstract.

Fifteen C36 isomers were examined to determine the influence that the quality of basis sets has on the geometry parameters, the relative stability and HOMO–LUMO energy gaps of fullerene isomers calculated with density functional theory. It is worthwhile to note that the geometry parameters of all C36 isomers are insensitive to basis sets. On the other hand, one set of d-type polarization functions plays an important role in evaluating relative stability and HOMO–LUMO energy gaps, while diffuse functions are not effective. To obtain reliable energies, at least a double-zeta plus polarization basis set is required, and a triple-zeta plus polarization basis set is suggested to lead to accurate energies at a reasonable computational cost.

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Authors and Affiliations

  1. Computational Chemistry Laboratory, Corporate R & D, LG Chem, Ltd.), Research Park, Daejon, 305-380, Korea

    Kyoung Hoon Kim, Young-Kyu Han & Jaehoon Jung

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  1. Kyoung Hoon Kim
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  2. Young-Kyu Han
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  3. Jaehoon Jung
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Correspondence to Kyoung Hoon Kim.

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Kim, K., Han, YK. & Jung, J. Basis set effects on relative energies and HOMO–LUMO energy gaps of fullerene C36. Theor Chem Acc 113, 233–237 (2005). https://doi.org/10.1007/s00214-005-0630-7

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  • DOI: https://doi.org/10.1007/s00214-005-0630-7

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