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1 papers
Kohn J.T., Gildemeister N., Grimme S. et al. · Journal of Chemical Physics · 2023
Reported here: JAB69 benchmark homo-dimers
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| Paper and reported name | Formula and components | Structure context | Source |
|---|---|---|---|
| JAB69 benchmark homo-dimers2023 · Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential | 69 organic homo-dimers with CH, CHNO, CHNOS, and CHNOSE subsetsMostly medium-sized conjugated planar molecules sorted by element composition. | 0D · Model SystemParallel, planar, perfectly eclipsed-stacked homo-dimers at 3.5 Angstrom centre-of-mass distance. | PDF p4 / article p.144106-3 · III. Fit and Test Set · Figure 1 |