Premium
The Origin of Systematic Error in the Standard Enthalpies of Formation of Hydrocarbons Computed via Atomization Schemes
Author(s) -
Tasi Gyula,
Izsák Róbert,
Matisz Gergely,
Császár Attila G.,
Kállay Mihály,
Ruscic Branko,
Stanton John F.
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200600224
Subject(s) - standard enthalpy change of formation , standard enthalpy of formation , systematic error , enthalpy , thermodynamics , chemistry , carbon fibers , error analysis , physics , mathematics , statistics , algorithm , composite number
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 Δ f ${{{\rm H}_0^{\rm{{\rm o}}} }}$ (C gas ).