## Abstract

A set of seventeen density functionals encompassing three Jacob's ladder rungs were analyzed to estimate the global reactivity of C_{20} by Koopmans’ theorem considering as a reference the finite difference approximation which is the most accurate way to compute some well-known global reactivity descriptors. Our findings revealed that the ωB97X-D density functional surmounts the performance of the sixteen remaining density functionals. A comparison against the global reactivity of C_{60} revealed that C_{20} has a relative electron-accepting power that is about 1.2 eV lower than that of C_{60}.

Original language | English |
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Article number | 140005 |

Journal | Chemical Physics Letters |

Volume | 806 |

DOIs | |

Publication status | Published - Nov 2022 |

## Keywords

- C fullerene
- Global reactivity
- Jacob's ladder rungs
- Koopmans in DFT
- Koopmans’ theorem
- Net electrophilicity

## ASJC Scopus subject areas

- General Physics and Astronomy
- Physical and Theoretical Chemistry

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