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1 papers
Kohn J.T., Gildemeister N., Grimme S. et al. · Journal of Chemical Physics · 2023
Reported here: HAB79 benchmark co-planar organic dimers
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| HAB79 benchmark co-planar organic dimers2023 · Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential | various organic dimersOrganic pi-conjugated benchmark molecules from Ziogos et al. | 0D · Model SystemCo-planar dimers with 3.5 Angstrom intermolecular distance used as fit set for PTB scaling. | PDF p4 / article p.144106-3 · III. Fit and Test Set |