ArticleJournal of chemical theory and computation2026
Systematic Molecularity-Dependent Entropy Errors in Continuum/RRHO Solution Thermochemistry: Origin and Correction.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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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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1 citing paper in PubMed.
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Authors and funding
4 authors.
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Abstract
Continuum solvation models often reproduce standard solvation free energies accurately, but this does not ensure that solution-phase reaction free energies are thermodynamically consistent. In common workflows, continuum solvation terms are combined with gas-phase RRHO thermochemical corrections. For molecularity-changing processes such as association, clustering, and transition-state formation, the ideal-gas translational and rotational entropy terms do not cancel and can impose an artificial penalty against associated species. Here, we analyze this effect by decomposing solution-phase association free energies into electronic, differential solvation, and RRHO contributions. Carbon tetrachloride self-association in liquid CCl
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