Computationals-Block Thermochemistry with the Correlation Consistent Composite Approach
نویسندگان
چکیده
منابع مشابه
Computational s-block thermochemistry with the correlation consistent composite approach.
The correlation consistent composite approach (ccCA) is a model chemistry that has been shown to accurately compute gas-phase enthalpies of formation for alkali and alkaline earth metal oxides and hydroxides (Ho, D. S.; DeYonker, N. J.; Wilson, A. K.; Cundari, T. R. J. Phys. Chem. A 2006, 110, 9767). The ccCA results contrast to more widely used model chemistries where calculated enthalpies of ...
متن کاملThe correlation-consistent composite approach: application to the G3/99 test set.
The correlation-consistent composite approach (ccCA), an ab initio composite technique for computing atomic and molecular energies, recently has been shown to successfully reproduce experimental data for a number of systems. The ccCA is applied to the G3/99 test set, which includes 223 enthalpies of formation, 88 adiabatic ionization potentials, 58 adiabatic electron affinities, and 8 adiabatic...
متن کاملThe correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods.
An alternative to the Gaussian-n (G1, G2, and G3) composite methods of computing molecular energies is proposed and is named the "correlation consistent composite approach" (ccCA, ccCA-CBS-1, ccCA-CBS-2). This approach uses the correlation consistent polarized valence (cc-pVXZ) basis sets. The G2-1 test set of 48 enthalpies of formation (DeltaHf), 38 adiabatic ionization potentials (IPs), 25 ad...
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The correlation consistent composite approach (ccCA) has been applied to the G3/05 training set of 51 energetic properties for the atoms and molecules that contain the 4p elements, Ga-Kr. When atomic and molecular first-order spin orbit coupling corrections are added to open shell atoms and molecules, the ccCA has a mean absolute deviation from experiment (MAD) of 0.95 kcal mol(-1), an improvem...
متن کاملPerformance of the correlation consistent composite approach for transition states: a comparison to G3B theory.
The correlation consistent composite approach (ccCA) was applied to the prediction of reaction barrier heights (i.e., transition state energy relative to reactants and products) for a standard benchmark set of reactions comprised of both hydrogen transfer reactions and nonhydrogen transfer reactions (i.e., heavy-atom transfer, SN2, and unimolecular reactions). The ccCA method was compared again...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2007
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp0736241