Browsing by Subject "Absolute pKa; CBS-QB3; Hydration"

Browsing by Subject "Absolute pKa; CBS-QB3; Hydration"

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  • Senthilnithy, R.; Gunawardhana, H.D.; Costa, M.D.P. De; Dissanayake, D.P. (Journal of Molecular Structure, 2006)
    Ab initio calculations on isomers of N-phenylbenzohydroxamic acid derivatives and their deprotonation process have been performed. Gas phase geometries were optimised using complete basis set method, CBS-QB3 as implemented ...