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• W2938708259 abstract "Motivated by a lack of understanding in the chemical mechanisms of alkylaromatic pyrolysis, the thermochemistry of fused two-ring aromatic molecules and radicals was calculated in this work using the CBS-QB3 level of theory. The enthalpies of formation of some fused ring species differ by as much as 13 kcal/mol from previous estimates. New group values were defined to facilitate better thermochemistry estimates in the future and were found to match the CBS-QB3 calculated values with an average deviation of 0.4 kcal/mol and a standard deviation of 0.9 kcal/mol, a substantial improvement from previous estimation methods. We discuss the thermochemical characteristics of the various polycyclic and radical groups developed in this work." @default.
• W2938708259 created "2019-04-25" @default.
• W2938708259 creator A5044837274 @default.
• W2938708259 creator A5051475129 @default.
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• W2938708259 date "2019-03-22" @default.
• W2938708259 modified "2023-10-18" @default.
• W2938708259 title "Thermochemistry and Group Additivity Values for Fused Two-Ring Species and Radicals" @default.
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• W2938708259 doi "https://doi.org/10.1021/acs.jpca.9b01065" @default.
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