Comparison of CBS-QB3, CBS-APNO, and G3 Predictions of Gas Phase Deprotonation Data
نویسندگان
چکیده
منابع مشابه
Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water.
The GAUSSIAN 2, GAUSSIAN 3, complete basis set-QB3, and complete basis set-APNO methods have been used to calculate DeltaH( composite function) and DeltaG( composite function) values for ionic clusters of hydronium and hydroxide ions complexed with water. Results for the clusters H3O+(H2O)n and OH-(H2O)n, where n=1-4 are reported in this paper, and compared against experimental values contained...
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High-level ab initio calculations have been performed on the exo and endo isomers of gas-phase tetrahydrodicyclopentadiene (THDCPD), a principal component of the jet fuel JP10, using the Gaussian G(x) and G(x)(MP(x)) composite methods, as well as the CBS-QB3 method, and using a variety of isodesmic and homodesmotic reaction schemes. The impetus for this work is to help resolve large discrepanci...
متن کاملComparison of Density Functional Theory Predictions of Gas-Phase Deprotonation Data
The SVWN, BVWN, BP86, BLYP, BPW91, B3P86, B3LYP, B3PW91, B1LYP, mPW1PW, and PBE1PBE density functionals, as implemented in Gaussian 98 and Gaussian 03, were used to calculate G and H values for 17 deprotonation reactions where the experimental values are accurately known. The PBE1PBE and B3P86 functionals are shown to compute results with accuracy comparable to more computationally intensive co...
متن کاملDetailed kinetic study of the ring opening of cycloalkanes by CBS-QB3 calculations.
This work reports a theoretical study of the gas-phase unimolecular decomposition of cyclobutane, cyclopentane and cyclohexane by means of quantum chemical calculations. A biradical mechanism has been envisaged for each cycloalkane, and the main routes for the decomposition of the biradicals formed have been investigated at the CBS-QB3 level of theory. Thermochemical data(DeltaHf(o), S(o), Cp(o...
متن کاملExtension of the composite CBS-QB3 method to singlet diradical calculations
The composite CBS-QB3 method is widely used to obtain accurate energies of molecules and radicals although its use in the case of singlet diradicals gives rise to some difficulties. The problem is related to the parameterized correction this method introduces to account for spin-contamination. We report a new term specifically designed to describe singlet diradicals separated by at least one CH...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2001
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp012920p