Accurate pK a calculations for trimethylaminium ion with a variety of basis sets and methods combined with CPCM continuum solvation methods.

Autor:	Abul Kashem Liton, M., Idrish Ali, M., Tanvir Hossain, M.
Předmět:	MATHEMATICAL continuum SOLVATION IONS BASIS sets (Quantum mechanics) NUMERICAL calculations DENSITY functionals PHYSICS experiments
Zdroj:	Computational & Theoretical Chemistry; Nov2012, Vol. 999, p1-6, 6p
Abstrakt:	Abstract: The relative pK a value of trimethylaminium ion has been successfully calculated with a variety of methods and basis sets. Solvation energies have been calculated using CPCM continuum model of solvation at the HF and DFT methods with various types of basis sets. Excellent agreement with experiment was obtained using CPCM solvation energies at the B3LYP/6-311g(d) method. [Copyright &y& Elsevier]
Databáze:	Supplemental Index
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