A reliable and efficient first principles-based method for predicting pKa values. 2. Organic acids

Journal of Physical Chemistry A

Volumn 114, Issue 1, 2010, Pages 432-442

  Zhang, Shuming ^a   Baker, Jon ^a,b   Pulay, Peter ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

^b Parallel Quantum Solutions   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACIDIC FUNCTIONAL GROUPS; AQUEOUS SOLUTIONS; COMPUTATIONAL COSTS; DATA SETS; DEPROTONATION ENERGIES; EMPIRICAL PARAMETERS; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; LARGE-SCALE CALCULATION; MAXIMUM ERROR; MEAN ABSOLUTE DEVIATIONS; MONOCARBOXYLIC ACIDS; REFERENCE VALUES;

COMPUTATIONAL EFFICIENCY; ORGANIC ACIDS; PHENOLS;

FUNCTIONAL GROUPS;

EID: 75249103961     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9067087     Document Type: Article

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