The origin of systematic error in the standard enthalpies of formation of hydrocarbons computed via atomization schemes

G. Tasi, Róbert Izsák, Gergely Matisz, A. Császár, M. Kállay, Branko Ruscic, John F. Stanton

Research output: Contribution to journalArticle

41 Citations (Scopus)

Abstract

Update required! The differences between dependable computed and experimental enthalpies of formation of larger hydrocarbons, growing systematically with size, are traced to an about 0.5 kJ mol-1 error in the canonical best estimate of the enthalpy of formation of atomic carbon (see figure). The results obtained in this study call for an update of ΔfH0o(Cgas). (Graph Presented).

Original languageEnglish
Pages (from-to)1664-1667
Number of pages4
JournalChemPhysChem
Volume7
Issue number8
DOIs
Publication statusPublished - Aug 11 2006

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Systematic errors
atomizing
Atomization
Hydrocarbons
systematic errors
Enthalpy
hydrocarbons
enthalpy
Carbon
carbon
estimates

Keywords

  • Carbon
  • Enthalpy of formation
  • G2(MP2,SVP)
  • Hydrocarbons
  • Thermochemistry

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The origin of systematic error in the standard enthalpies of formation of hydrocarbons computed via atomization schemes. / Tasi, G.; Izsák, Róbert; Matisz, Gergely; Császár, A.; Kállay, M.; Ruscic, Branko; Stanton, John F.

In: ChemPhysChem, Vol. 7, No. 8, 11.08.2006, p. 1664-1667.

Research output: Contribution to journalArticle

Tasi, G. ; Izsák, Róbert ; Matisz, Gergely ; Császár, A. ; Kállay, M. ; Ruscic, Branko ; Stanton, John F. / The origin of systematic error in the standard enthalpies of formation of hydrocarbons computed via atomization schemes. In: ChemPhysChem. 2006 ; Vol. 7, No. 8. pp. 1664-1667.
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