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An improved protocol for the efficient ab initio calculation of accurate enthalpies of formation for C,H,N compounds
Author(s) -
Wilcox C. F.,
Russo S. O.
Publication year - 2001
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.10002
Subject(s) - chemistry , ab initio , singlet state , computational chemistry , standard enthalpy of formation , parametric statistics , kinetic energy , molecule , protocol (science) , ab initio quantum chemistry methods , thermodynamics , atomic physics , physics , organic chemistry , quantum mechanics , mathematics , statistics , excited state , medicine , alternative medicine , pathology
Wilcox et al. (THEOCHEM 2000, 528, 95; THEOCHEM 2001, 538, 67) have developed a fast running ab initio model based on the B3LYP/6‐31G(d,p) model supplemented with parametric corrections for C,H,N atoms; the model proved to be sufficiently accurate to be useful in unraveling complicated kinetic schemes. This model is reexamined, and by fitting a subset of the singlet C,H,N molecules in the G2/97 database, three variants have been developed that provide more accurate and/or faster running protocols. © 2001 John Wiley & Sons, Inc. Int J Chem Kinet 33: 770–774, 2001
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