| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384716 | Chemical Physics Letters | 2011 | 7 Pages |
Abstract
⺠Both inter-sulfur equilibrium distance and adiabatic electron affinity are chosen as target quantity to asses modern functionals performance on a known pitfall case for DFT. ⺠The performance of long-range functionals in describing 2S-3e systems is established and duly traced back. ⺠The critical role of the correlation functional is underlined and a tentative comparison of the most common ones (LYP, PBE, P86) is made. ⺠This result is generalized to other three-electron two-center linkages (dihalogens radical anions with a CCSD(T) optimization).
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Authors
Ãlise Dumont, Adèle D. Laurent, Xavier Assfeld, Denis Jacquemin,