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  Database of Small Molecule Thermochemistry for Combustion

Goldsmith, C. F., Magoon, G. R., & Green, W. H. (2012). Database of Small Molecule Thermochemistry for Combustion. The Journal of Physical Chemistry A, 116(36), 9033-9057. doi:10.1021/jp303819e.

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 Urheber:
Goldsmith, Claude Franklin1, 2, Autor           
Magoon, Gregory R.2, Autor
Green, William H.2, Autor
Affiliations:
1Inorganic Chemistry, Fritz Haber Institute, Max Planck Society, ou_24023              
2Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States, ou_persistent22              

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Schlagwörter: Thermodynamics; Thermochemistry; Thermal Properties
 Zusammenfassung: High-accuracy ab initio thermochemistry is presented for 219 small molecules relevant in combustion chemistry, including many radical, biradical, and triplet species. These values are critical for accurate kinetic modeling. The RQCISD(T)/cc-PV∞QZ//B3LYP/6-311++G(d,p) method was used to compute the electronic energies. A bond additivity correction for this method has been developed to remove systematic errors in the enthalpy calculations, using the Active Thermochemical Tables as reference values. On the basis of comparison with the benchmark data, the 3σ uncertainty in the standard-state heat of formation is 0.9 kcal/mol, or within chemical accuracy. An uncertainty analysis is presented for the entropy and heat capacity. In many cases, the present values are the most accurate and comprehensive numbers available. The present work is compared to several published databases. In some cases, there are large discrepancies and errors in published databases; the present work helps to resolve these problems.

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Sprache(n): eng - English
 Datum: 2012-08-292012-09-13
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1021/jp303819e
 Art des Abschluß: -

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Titel: The Journal of Physical Chemistry A
  Andere : J. Phys. Chem. A
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Columbus, OH : American Chemical Society
Seiten: - Band / Heft: 116 (36) Artikelnummer: - Start- / Endseite: 9033 - 9057 Identifikator: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4