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• W1973594459 abstract "The harmonic solvation model (HSM), which was recently developed for evaluating condensed-phase thermodynamics by quantum chemical calculations (Nakai and Ishikawa, 2014), was applied to formation and combustion reactions of simple organic molecules. The conventional ideal gas model (IGM) considerably overestimated the entropies of the liquid molecules. The HSM could significantly improve this overestimation; mean absolute deviations for the Gibbs energies of the formation and combustion reactions were (49.6, 26.7) for the IGM and (9.7, 5.4) for the HSM in kJ/mol." @default.
• W1973594459 created "2016-06-24" @default.
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• W1973594459 date "2015-03-01" @default.
• W1973594459 modified "2023-10-06" @default.
• W1973594459 title "Quantum chemical approach for condensed-phase thermochemistry (II): Applications to formation and combustion reactions of liquid organic molecules" @default.
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• W1973594459 doi "https://doi.org/10.1016/j.cplett.2015.01.054" @default.
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