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• W1984341567 endingPage "11690" @default.
• W1984341567 startingPage "11684" @default.
• W1984341567 abstract "Gas-phase standard enthalpies of formation, S−H bond dissociation enthalpies, and gas-phase acidities, at T = 298.15 K, for a large number of small sulfur-containing molecules were calculated by means of B3LYP, CBS-Q, G3MP2B3, and G3 approaches. The computed values are compared with available experimental results for these quantities. It is shown that the DFT approach is well-suited to predict S−H bond dissociation enthalpies and gas-phase acidities but fails completely in the estimation of enthalpies of formation from atomization enthalpies. However, three selected reactions, describing the fragmentation of larger molecules into small portions, show that the combination of the enthalpies of those reactions computed at the B3LYP level and the enthalpies of formation of the smaller molecules coming from the most economic composite approach yield excellent estimates of the gas-phase enthalpy of the larger molecules." @default.
• W1984341567 created "2016-06-24" @default.
• W1984341567 creator A5000183252 @default.
• W1984341567 creator A5002936000 @default.
• W1984341567 date "2004-12-01" @default.
• W1984341567 modified "2023-10-12" @default.
• W1984341567 title "Thermochemistry of Small Organosulfur Compounds from ab Initio Calculations" @default.
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• W1984341567 doi "https://doi.org/10.1021/jp046993v" @default.
• W1984341567 hasPublicationYear "2004" @default.
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