ArticleACS omega2026
Coupled Cluster Free Energies for Atmospheric Molecular Clusters: Benchmark and Matching Experimental Free Energies.
Article in ACS omega, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
3 authors.
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Abstract
The initial formation of secondary aerosols, a large cause of uncertainty in modern radiative forcing modeling, can be simulated using quantum chemical methods. When based on quantum chemistry, the simulations have an exponential dependence on the free energy, requiring a high-accuracy description. In this study, we have computed harmonic frequencies and quasi-harmonic free energies for a set of 11 monomers and 27 dimers relevant for atmospheric molecular clusters at the DF-CCSD-(F12b)-(T*)/cc-pVDZ-F12 level of theory. The set is used to benchmark the M06-2X, PW91, ωB97X-D3BJ functional with the Jensen, Karlsruhe, and Pople style basis sets. The composite methods B97-3c, r
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