Article ID Journal Published Year Pages File Type
5394470 Computational and Theoretical Chemistry 2012 6 Pages PDF
Abstract
► pKa of trimethylaminium ion is close to −266 kcal/mol. ► Successful calculations of pKa values depend on error cancellation. ► Computationally calculating pKa constants are a demanding and challenging.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Accurate pKa calculations for trimethylaminium ion with a variety of basis sets and methods combined with CPCM continuum solvation methods
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